{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002094","ANALYSIS_ID":"AN003421","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":"HILIC","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 1290 Infinity","COLUMN_NAME":"Waters Acquity BEH HILIC (150 x 2.1mm, 1.7um)"},

"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":"(2R)-2-Hydroxy-2-methylbutanenitrile","ms5520-3":"6330152","ms5520-4":"153952","ms5520-5":"1317244","ms5520-7":"1.43E+07","ms5520-9":"1437593","ms5520-11":"101914","ms5520-13":"2.33E+07"},{"Metabolite":"1193.8091@0.998125","ms5520-3":"85692","ms5520-4":"136046","ms5520-5":"169429","ms5520-7":"75445","ms5520-9":"73157","ms5520-11":"84200","ms5520-13":"114709"},{"Metabolite":"11Z-Eicosenal","ms5520-3":"16071","ms5520-4":"12696","ms5520-5":"14236","ms5520-7":"14165","ms5520-9":"17227","ms5520-11":"13764","ms5520-13":"13196"},{"Metabolite":"1209.8038@1.0000937","ms5520-3":"12663","ms5520-4":"24482","ms5520-5":"25228","ms5520-7":"12478","ms5520-9":"11510","ms5520-11":"13062","ms5520-13":"18068"},{"Metabolite":"12-oxo-10Z-octadecenoic acid","ms5520-3":"57776","ms5520-4":"191722","ms5520-5":"242557","ms5520-7":"516109","ms5520-9":"68958","ms5520-11":"58565","ms5520-13":"73355"},{"Metabolite":"13-Docosenamide","ms5520-3":"18938","ms5520-4":"21288","ms5520-5":"22239","ms5520-7":"19235","ms5520-9":"20011","ms5520-11":"21492","ms5520-13":"20619"},{"Metabolite":"13-Docosenamide +1.1372187","ms5520-3":"117875","ms5520-4":"179674","ms5520-5":"531120","ms5520-7":"443561","ms5520-9":"352832","ms5520-11":"203547","ms5520-13":"163009"},{"Metabolite":"17-phenyl trinor Prostaglandin E2 serinol amide","ms5520-3":"45338","ms5520-4":"38686","ms5520-5":"59886","ms5520-7":"39360","ms5520-9":"56315","ms5520-11":"55304","ms5520-13":"66122"},{"Metabolite":"19-methyl-heneicosanoic acid","ms5520-3":"90373","ms5520-4":"83468","ms5520-5":"110427","ms5520-7":"24683","ms5520-9":"25637","ms5520-11":"67300","ms5520-13":"74194"},{"Metabolite":"1-Hexadecylamine","ms5520-3":"56476","ms5520-4":"96968","ms5520-5":"59147","ms5520-7":"54111","ms5520-9":"54290","ms5520-11":"57787","ms5520-13":"71110"},{"Metabolite":"2-(3'-Methylthio)propylmalic acid","ms5520-3":"19485","ms5520-4":"42586","ms5520-5":"35174","ms5520-7":"141277","ms5520-9":"196971","ms5520-11":"38381","ms5520-13":"51454"},{"Metabolite":"2,5-Dichloro-4-oxohex-2-enedioate","ms5520-3":"448414","ms5520-4":"454234","ms5520-5":"447872","ms5520-7":"478450","ms5520-9":"474269","ms5520-11":"475630","ms5520-13":"464835"},{"Metabolite":"2-Amino-2-methyl-1-propanol +5.436218","ms5520-3":"383297","ms5520-4":"386835","ms5520-5":"399751","ms5520-7":"420186","ms5520-9":"389124","ms5520-11":"396337","ms5520-13":"370033"},{"Metabolite":"2E-hexenol","ms5520-3":"1.04E+07","ms5520-4":"1.04E+07","ms5520-5":"1.03E+07","ms5520-7":"1.06E+07","ms5520-9":"9741979","ms5520-11":"1.08E+07","ms5520-13":"1.09E+07"},{"Metabolite":"2'-Hydroxy-2,4',6'-trimethoxychalcone","ms5520-3":"9885","ms5520-4":"13384","ms5520-5":"12074","ms5520-7":"15908","ms5520-9":"11126","ms5520-11":"8855","ms5520-13":"12881"},{"Metabolite":"2-oxo-heneicosanoic acid","ms5520-3":"17411","ms5520-4":"14310","ms5520-5":"16412","ms5520-7":"15192","ms5520-9":"15771","ms5520-11":"13154","ms5520-13":"17185"},{"Metabolite":"2R-aminoheptanoic acid","ms5520-3":"385368","ms5520-4":"1890229","ms5520-5":"236268","ms5520-7":"44522","ms5520-9":"77500","ms5520-11":"53251","ms5520-13":"26296"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid","ms5520-3":"80598","ms5520-4":"97821","ms5520-5":"102281","ms5520-7":"108780","ms5520-9":"79212","ms5520-11":"85903","ms5520-13":"154537"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.2441562","ms5520-3":"65605","ms5520-4":"66794","ms5520-5":"123750","ms5520-7":"24945","ms5520-9":"240120","ms5520-11":"107877","ms5520-13":"1018184"},{"Metabolite":"349.3191@1.1501563","ms5520-3":"40988","ms5520-4":"35836","ms5520-5":"41418","ms5520-7":"170796","ms5520-9":"66142","ms5520-11":"60848","ms5520-13":"40490"},{"Metabolite":"3-Acetamidopropanal +6.534374","ms5520-3":"92444","ms5520-4":"222393","ms5520-5":"108744","ms5520-7":"68882","ms5520-9":"286589","ms5520-11":"136630","ms5520-13":"228121"},{"Metabolite":"3-ketosphingosine","ms5520-3":"29725","ms5520-4":"32150","ms5520-5":"28348","ms5520-7":"25751","ms5520-9":"28009","ms5520-11":"24356","ms5520-13":"29737"},{"Metabolite":"3-Methylamino-1,2-propandiol +6.059719","ms5520-3":"61476","ms5520-4":"78298","ms5520-5":"64282","ms5520-7":"56165","ms5520-9":"63976","ms5520-11":"61260","ms5520-13":"70337"},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +7.599687","ms5520-3":"3071110","ms5520-4":"1484546","ms5520-5":"5310064","ms5520-7":"262042","ms5520-9":"748973","ms5520-11":"966337","ms5520-13":"378877"},{"Metabolite":"4-Methylaminobutyrate","ms5520-3":"99621","ms5520-4":"162820","ms5520-5":"115945","ms5520-7":"228259","ms5520-9":"131082","ms5520-11":"69208","ms5520-13":"160827"},{"Metabolite":"521.5896@3.6069686","ms5520-3":"81746","ms5520-4":"77784","ms5520-5":"93186","ms5520-7":"84004","ms5520-9":"78098","ms5520-11":"81967","ms5520-13":"80467"},{"Metabolite":"89.9692@5.6931877","ms5520-3":"264874","ms5520-4":"267510","ms5520-5":"262208","ms5520-7":"271405","ms5520-9":"272794","ms5520-11":"268774","ms5520-13":"276538"},{"Metabolite":"9,12-dioxo-dodecanoic acid","ms5520-3":"93766","ms5520-4":"84208","ms5520-5":"149568","ms5520-7":"211744","ms5520-9":"81772","ms5520-11":"85042","ms5520-13":"134030"},{"Metabolite":"Acetophenazine","ms5520-3":"67815","ms5520-4":"86521","ms5520-5":"103920","ms5520-7":"49375","ms5520-9":"204085","ms5520-11":"31992","ms5520-13":"241171"},{"Metabolite":"Acetylcholine","ms5520-3":"1340902","ms5520-4":"604473","ms5520-5":"6585780","ms5520-7":"2.10E+07","ms5520-9":"4121555","ms5520-11":"2250191","ms5520-13":"2.62E+07"},{"Metabolite":"allopurinol","ms5520-3":"505561","ms5520-4":"1382848","ms5520-5":"1435730","ms5520-7":"748777","ms5520-9":"2005396","ms5520-11":"1090332","ms5520-13":"1611464"},{"Metabolite":"Ascidiacyclamide","ms5520-3":"45134","ms5520-4":"26229","ms5520-5":"55175","ms5520-7":"41828","ms5520-9":"36146","ms5520-11":"45023","ms5520-13":"38308"},{"Metabolite":"Axisothiocyanate 3","ms5520-3":"27607","ms5520-4":"48103","ms5520-5":"45421","ms5520-7":"46743","ms5520-9":"25810","ms5520-11":"19994","ms5520-13":"32711"},{"Metabolite":"Bis (2-hydroxypropyl) amine","ms5520-3":"5768873","ms5520-4":"1.43E+07","ms5520-5":"5608807","ms5520-7":"1.18E+07","ms5520-9":"6424047","ms5520-11":"2209442","ms5520-13":"6593902"},{"Metabolite":"B-Octylglucoside","ms5520-3":"36527","ms5520-4":"37027","ms5520-5":"34406","ms5520-7":"33032","ms5520-9":"48133","ms5520-11":"34528","ms5520-13":"46659"},{"Metabolite":"C10 H2 N3 O","ms5520-3":"66680","ms5520-4":"48359","ms5520-5":"58849","ms5520-7":"57912","ms5520-9":"55832","ms5520-11":"47361","ms5520-13":"40286"},{"Metabolite":"C12 H2 N2 O12 S2","ms5520-3":"88374","ms5520-4":"89784","ms5520-5":"91746","ms5520-7":"91203","ms5520-9":"94041","ms5520-11":"84957","ms5520-13":"90185"},{"Metabolite":"C12 H26 O3 +1.1431875","ms5520-3":"74748","ms5520-4":"98715","ms5520-5":"70197","ms5520-7":"67433","ms5520-9":"82790","ms5520-11":"87857","ms5520-13":"78977"},{"Metabolite":"C12 H26 O5","ms5520-3":"245165","ms5520-4":"247452","ms5520-5":"276677","ms5520-7":"284531","ms5520-9":"232016","ms5520-11":"163731","ms5520-13":"272495"},{"Metabolite":"C12 H27 N","ms5520-3":"28868","ms5520-4":"29918","ms5520-5":"32376","ms5520-7":"29581","ms5520-9":"28284","ms5520-11":"30272","ms5520-13":"30702"},{"Metabolite":"C13 H25 N O2","ms5520-3":"62046","ms5520-4":"83891","ms5520-5":"129203","ms5520-7":"136744","ms5520-9":"194217","ms5520-11":"123478","ms5520-13":"80933"},{"Metabolite":"C13 H25 N O2 +1.2380625","ms5520-3":"207899","ms5520-4":"318827","ms5520-5":"164096","ms5520-7":"148798","ms5520-9":"414946","ms5520-11":"268092","ms5520-13":"160205"},{"Metabolite":"C13 H25 N O3","ms5520-3":"41854","ms5520-4":"54448","ms5520-5":"92012","ms5520-7":"86777","ms5520-9":"107674","ms5520-11":"85031","ms5520-13":"55903"},{"Metabolite":"C13 H28 S2","ms5520-3":"36173","ms5520-4":"69637","ms5520-5":"77485","ms5520-7":"65954","ms5520-9":"28171","ms5520-11":"20198","ms5520-13":"54584"},{"Metabolite":"C13 H29 N","ms5520-3":"86087","ms5520-4":"43081","ms5520-5":"23858","ms5520-7":"22878","ms5520-9":"29355","ms5520-11":"23141","ms5520-13":"25425"},{"Metabolite":"C14 H2 O8 S2","ms5520-3":"91101","ms5520-4":"92376","ms5520-5":"89887","ms5520-7":"90203","ms5520-9":"95682","ms5520-11":"94086","ms5520-13":"90782"},{"Metabolite":"C14 H30 O3","ms5520-3":"243438","ms5520-4":"193668","ms5520-5":"85536","ms5520-7":"83944","ms5520-9":"140407","ms5520-11":"483378","ms5520-13":"203633"},{"Metabolite":"C16 H26 N4 O","ms5520-3":"25551","ms5520-4":"23724","ms5520-5":"26684","ms5520-7":"26084","ms5520-9":"36641","ms5520-11":"22057","ms5520-13":"28174"},{"Metabolite":"C16 H34 O3","ms5520-3":"65975","ms5520-4":"53119","ms5520-5":"58800","ms5520-7":"69925","ms5520-9":"78932","ms5520-11":"102218","ms5520-13":"78841"},{"Metabolite":"C16 H34 O4","ms5520-3":"312794","ms5520-4":"204856","ms5520-5":"105089","ms5520-7":"82958","ms5520-9":"129394","ms5520-11":"629730","ms5520-13":"184733"},{"Metabolite":"C17 H36 O3","ms5520-3":"121395","ms5520-4":"95741","ms5520-5":"124211","ms5520-7":"176954","ms5520-9":"138975","ms5520-11":"157686","ms5520-13":"139614"},{"Metabolite":"C17 Sphinganine","ms5520-3":"17748","ms5520-4":"15370","ms5520-5":"16940","ms5520-7":"17273","ms5520-9":"19287","ms5520-11":"16185","ms5520-13":"17027"},{"Metabolite":"C18 H37 N O4","ms5520-3":"321877","ms5520-4":"1448408","ms5520-5":"1755309","ms5520-7":"3973294","ms5520-9":"453765","ms5520-11":"373496","ms5520-13":"562427"},{"Metabolite":"C18 N O19 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674.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"11Z-Eicosenal","Annotations":"11Z-Eicosenal [ C20 H38 O, overall=74.57, db=74.57, Lipid ID=LMFA06000248, METLIN ID=46533 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11Z-Eicosenal","Ionization mode":"+","Mass":"311.3188","Retention Time":"1.1192813","Score":"74.57","KEGG ID":"","MS1 Composite Spectrum":"(312.3264, 8052.03)(313.3294, 2470.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 O","Frequency":"32","HMP ID":"","LMP ID":"LMFA06000248"},{"Metabolite":"1209.8038@1.0000937","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1209.8038@1.0000937","Ionization mode":"+","Mass":"1209.8038","Retention Time":"1.0000937","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1210.8126, 5861.99)(1211.8138, 4946.66)(1212.8173, 2212.08)(1213.8104, 628.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"12-oxo-10Z-octadecenoic acid","Annotations":"12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=98.86, db=98.86, METLIN ID=35813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-oxo-10Z-octadecenoic acid","Ionization mode":"+","Mass":"296.2353","Retention Time":"1.1477499","Score":"98.86","KEGG ID":"","MS1 Composite Spectrum":"(319.2268, 13634.45)(320.23, 3511.39)(297.2429, 212915.53)(298.2463, 44614.1)(299.2499, 5764.97)(300.2548, 902.36)(314.2688, 1775.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"13-Docosenamide","Annotations":"13-Docosenamide [ C22 H43 N O, overall=90.74, db=90.74, CAS ID=112-84-5, METLIN ID=64926 ]","CAS Number":"112-84-5","ChEBI ID":"","Compound Name":"13-Docosenamide","Ionization mode":"+","Mass":"337.3344","Retention Time":"1.08","Score":"90.74","KEGG ID":"","MS1 Composite Spectrum":"(338.3414, 10277.34)(339.3446, 3170.23)(340.352, 598.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 N O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"13-Docosenamide +1.1372187","Annotations":"13-Docosenamide [ C22 H43 N O, overall=98.36, db=98.36, CAS ID=112-84-5, METLIN ID=64926 ]","CAS Number":"112-84-5","ChEBI ID":"","Compound Name":"13-Docosenamide +1.1372187","Ionization mode":"+","Mass":"337.3345","Retention Time":"1.1372187","Score":"98.36","KEGG ID":"","MS1 Composite Spectrum":"(338.3422, 278308.16)(339.3452, 66107.91)(340.351, 10323.62)(341.3547, 1400.96)(675.6764, 51256.48)(676.6791, 24698.26)(677.6836, 6891.92)(678.6904, 1189.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 N O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenyl trinor Prostaglandin E2 serinol amide","Annotations":"17-phenyl trinor Prostaglandin E2 serinol amide [ C26 H37 N O6, overall=99.43, db=99.43, METLIN ID=44884 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenyl trinor Prostaglandin E2 serinol amide","Ionization mode":"+","Mass":"459.262","Retention Time":"1.1519063","Score":"99.43","KEGG ID":"","MS1 Composite Spectrum":"(460.2691, 26505.94)(461.2723, 7703.49)(462.2764, 1661.72)(463.2885, 244.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H37 N O6","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"19-methyl-heneicosanoic acid","Annotations":"19-methyl-heneicosanoic acid [ C22 H44 O2, overall=99.14, db=99.14, Lipid ID=LMFA01020227, METLIN ID=73673 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-methyl-heneicosanoic acid","Ionization mode":"+","Mass":"357.3604","Retention Time":"4.045218","Score":"99.14","KEGG ID":"","MS1 Composite Spectrum":"(358.3679, 46927.1)(359.3709, 11362.98)(360.3711, 1485.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 O2","Frequency":"32","HMP ID":"","LMP ID":"LMFA01020227"},{"Metabolite":"1-Hexadecylamine","Annotations":"1-Hexadecylamine [ C16 H35 N, overall=98.25, db=98.25, CAS ID=143-27-1, METLIN ID=4110 ]","CAS Number":"143-27-1","ChEBI ID":"","Compound Name":"1-Hexadecylamine","Ionization mode":"+","Mass":"241.2773","Retention Time":"3.7383437","Score":"98.25","KEGG ID":"","MS1 Composite Spectrum":"(242.2845, 39856.58)(243.288, 8098.96)(244.2913, 946.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H35 N","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"2-(3'-Methylthio)propylmalic acid","Annotations":"2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=73.76, db=73.76, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(3'-Methylthio)propylmalic acid","Ionization mode":"+","Mass":"222.0567","Retention Time":"1.046375","Score":"73.76","KEGG ID":"C17214","MS1 Composite Spectrum":"(223.0642, 66610.41)(224.065, 13491.48)(225.0622, 8752.9)(226.0626, 1210.69)(445.1199, 19731.51)(446.1208, 8539.25)(447.1167, 7189.13)(448.1148, 2665.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5 S","Frequency":"32","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=65.31, db=65.31, KEGG ID=C12835, METLIN ID=69492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,5-Dichloro-4-oxohex-2-enedioate","Ionization mode":"+","Mass":"225.9445","Retention Time":"5.693312","Score":"65.31","KEGG ID":"C12835","MS1 Composite Spectrum":"(226.9519, 180969.77)(227.9551, 6299.63)(228.9561, 2509.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl2 O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-2-methyl-1-propanol +5.436218","Annotations":"2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=99.40, db=99.40, CAS ID=124-68-5, METLIN ID=4136 ]","CAS Number":"124-68-5","ChEBI ID":"","Compound Name":"2-Amino-2-methyl-1-propanol +5.436218","Ionization mode":"+","Mass":"89.0842","Retention Time":"5.436218","Score":"99.4","KEGG ID":"","MS1 Composite Spectrum":"(90.0914, 157341.25)(91.0947, 9296.97)(92.096, 690.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"2E-hexenol","Annotations":"2E-hexenol [ C6 H12 O, overall=99.08, db=99.08, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol","Ionization mode":"+","Mass":"117.115","Retention Time":"5.165156","Score":"99.08","KEGG ID":"","MS1 Composite Spectrum":"(118.1224, 3587200.5)(119.1262, 236094.92)(120.1282, 15226.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"32","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"2'-Hydroxy-2,4',6'-trimethoxychalcone","Annotations":"2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=60.60, db=60.60, Lipid ID=LMPK12120205, METLIN ID=52009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-2,4',6'-trimethoxychalcone","Ionization mode":"+","Mass":"314.1153","Retention Time":"1.0783747","Score":"60.6","KEGG ID":"","MS1 Composite Spectrum":"(337.1062, 1088.56)(315.1227, 3717.68)(316.1256, 1056.51)(332.1491, 4472.07)(333.1552, 1440.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"32","HMP ID":"","LMP ID":"LMPK12120205"},{"Metabolite":"2-oxo-heneicosanoic acid","Annotations":"2-oxo-heneicosanoic acid [ C21 H40 O3, overall=78.28, db=78.28, Lipid ID=LMFA01060135, METLIN ID=74773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-heneicosanoic acid","Ionization mode":"+","Mass":"340.2975","Retention Time":"1.1078436","Score":"78.28","KEGG ID":"","MS1 Composite Spectrum":"(363.2876, 1201.2)(341.3052, 7850.4)(342.3071, 1998.1)(343.3029, 730.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 O3","Frequency":"32","HMP ID":"","LMP ID":"LMFA01060135"},{"Metabolite":"2R-aminoheptanoic acid","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=99.84, db=99.84, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid","Ionization mode":"+","Mass":"145.1102","Retention Time":"6.6133432","Score":"99.84","KEGG ID":"","MS1 Composite Spectrum":"(146.1176, 827435.3)(147.121, 65181.35)(148.1227, 5900.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"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=99.60, db=99.60, 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":"390.2769","Retention Time":"1.0395312","Score":"99.6","KEGG ID":"C11637","MS1 Composite Spectrum":"(413.2658, 13255.94)(414.2695, 3933.24)(803.5426, 3297.22)(804.5504, 1606.9)(391.2846, 326167.38)(392.2877, 84763.43)(393.2912, 12164.3)(394.2936, 1889.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.2441562","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.53, db=99.53, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.2441562","Ionization mode":"+","Mass":"390.277","Retention Time":"1.2441562","Score":"99.53","KEGG ID":"C11637","MS1 Composite Spectrum":"(413.266, 16759.73)(414.2714, 4803.08)(415.2742, 1214.74)(803.543, 45209.98)(804.5467, 24075.04)(805.5495, 7282.73)(806.5544, 1767.12)(391.2847, 402155.1)(392.2878, 107094.34)(393.291, 16236.51)(394.2954, 2608.23)(408.3108, 11637.35)(409.3128, 3732.8)(798.5882, 135633.42)(799.5914, 74029.57)(800.5949, 20705.35)(801.5963, 4363.62)(781.5612, 2098.56)(782.5633, 1439.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"349.3191@1.1501563","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"349.3191@1.1501563","Ionization mode":"+","Mass":"349.3191","Retention Time":"1.1501563","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(350.326, 10511.94)(351.3286, 2617.75)(352.321, 10693.5)(353.324, 2243.86)(354.3362, 10719.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +6.534374","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=87.10, db=87.10, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal +6.534374","Ionization mode":"+","Mass":"115.0632","Retention Time":"6.534374","Score":"87.1","KEGG ID":"C18170","MS1 Composite Spectrum":"(138.0545, 1669.39)(116.0704, 122858.88)(117.0737, 8707.71)(231.1342, 661.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"3-ketosphingosine","Annotations":"3-ketosphingosine [ C18 H35 N O2, overall=79.76, db=79.76, 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":"1.2032186","Score":"79.76","KEGG ID":"C06121","MS1 Composite Spectrum":"(320.2528, 1072.44)(298.2738, 12707.92)(299.2738, 3327.37)(300.2796, 952.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methylamino-1,2-propandiol +6.059719","Annotations":"3-Methylamino-1,2-propandiol [ C4 H11 N O2, overall=84.96, db=84.96, CAS ID=40137-22-2, METLIN ID=44718 ]","CAS Number":"40137-22-2","ChEBI ID":"","Compound Name":"3-Methylamino-1,2-propandiol +6.059719","Ionization mode":"+","Mass":"105.0789","Retention Time":"6.059719","Score":"84.96","KEGG ID":"","MS1 Composite Spectrum":"(106.0862, 37186.54)(107.0892, 2866.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +7.599687","Annotations":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=99.45, db=99.45, 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 +7.599687","Ionization mode":"+","Mass":"140.0586","Retention Time":"7.599687","Score":"99.45","KEGG ID":"C13693","MS1 Composite Spectrum":"(163.0478, 2460.95)(141.0658, 1147148.0)(142.0692, 78741.05)(143.071, 6855.83)(144.0727, 591.56)(158.0921, 847.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylaminobutyrate","Annotations":"4-Methylaminobutyrate [ C5 H11 N O2, overall=99.78, db=99.78, 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":"117.079","Retention Time":"1.5306872","Score":"99.78","KEGG ID":"C15987","MS1 Composite Spectrum":"(118.0863, 86297.3)(119.0892, 5356.72)(120.0904, 1021.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"521.5896@3.6069686","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"521.5896@3.6069686","Ionization mode":"+","Mass":"521.5896","Retention Time":"3.6069686","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(522.5969, 30501.73)(523.6004, 12908.1)(524.6033, 2621.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"89.9692@5.6931877","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"89.9692@5.6931877","Ionization mode":"+","Mass":"89.9692","Retention Time":"5.6931877","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(90.9765, 106705.63)(91.9801, 1502.5)(92.9809, 765.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"9,12-dioxo-dodecanoic acid","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=85.53, db=85.53, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid","Ionization mode":"+","Mass":"206.1523","Retention Time":"1.2618126","Score":"85.53","KEGG ID":"","MS1 Composite Spectrum":"(229.1439, 63156.91)(230.1477, 8727.55)(207.1597, 27887.93)(208.157, 7565.88)(209.155, 3572.3)(210.157, 483.36)(224.1857, 16401.47)(225.1886, 2785.79)(226.182, 2047.08)(413.3186, 614.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"32","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"Acetophenazine","Annotations":"Acetophenazine [ C23 H29 N3 O2 S, overall=87.94, db=87.94, CAS ID=2751-68-0, KEGG ID=C06807, METLIN ID=66555 ]","CAS Number":"2751-68-0","ChEBI ID":"","Compound Name":"Acetophenazine","Ionization mode":"+","Mass":"433.1813","Retention Time":"7.3440633","Score":"87.94","KEGG ID":"C06807","MS1 Composite Spectrum":"(434.1886, 82346.73)(435.1915, 17797.05)(436.1877, 8954.12)(437.1889, 1785.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N3 O2 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylcholine","Annotations":"Acetylcholine [ C7 H16 N O2, overall=99.78, db=99.78, 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":"145.1102","Retention Time":"7.4620314","Score":"99.78","KEGG ID":"C01996","MS1 Composite Spectrum":"(168.1004, 1741.04)(146.1175, 866853.2)(147.121, 69179.77)(148.1224, 5806.5)(291.2279, 2033.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N O2","Frequency":"32","HMP ID":"HMDB00895","LMP ID":""},{"Metabolite":"allopurinol","Annotations":"allopurinol [ C5 H4 N4 O, overall=97.72, db=97.72, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ]","CAS Number":"315-30-0","ChEBI ID":"","Compound Name":"allopurinol","Ionization mode":"+","Mass":"136.0387","Retention Time":"2.784438","Score":"97.72","KEGG ID":"C06816","MS1 Composite Spectrum":"(159.0279, 22130.76)(160.031, 1660.05)(295.0662, 3620.7)(137.046, 629824.1)(138.0493, 38959.97)(139.0513, 5469.44)(273.0846, 46527.65)(274.088, 5532.61)(275.0893, 1215.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Ascidiacyclamide","Annotations":"Ascidiacyclamide [ C36 H52 N8 O6 S2, overall=77.22, db=77.22, CAS ID=86701-12-4, KEGG ID=C15738, METLIN ID=71069 ]","CAS Number":"86701-12-4","ChEBI ID":"","Compound Name":"Ascidiacyclamide","Ionization mode":"+","Mass":"756.3417","Retention Time":"1.036406","Score":"77.22","KEGG ID":"C15738","MS1 Composite Spectrum":"(757.3484, 23493.08)(758.3524, 10159.69)(759.3549, 2968.64)(760.356, 1006.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H52 N8 O6 S2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Axisothiocyanate 3","Annotations":"Axisothiocyanate 3 [ C16 H25 N S, overall=66.39, db=66.39, 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":"263.1739","Retention Time":"1.1822498","Score":"66.39","KEGG ID":"C17007","MS1 Composite Spectrum":"(286.1616, 1176.22)(264.181, 21646.54)(265.1839, 4470.15)(266.1857, 1120.36)(281.2097, 1121.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Bis (2-hydroxypropyl) amine","Annotations":"Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=99.39, db=99.39, CAS ID=110-97-4, METLIN ID=44741 ]","CAS Number":"110-97-4","ChEBI ID":"","Compound Name":"Bis (2-hydroxypropyl) amine","Ionization mode":"+","Mass":"133.1101","Retention Time":"5.6760626","Score":"99.39","KEGG ID":"","MS1 Composite Spectrum":"(156.0996, 99182.98)(157.1028, 7445.95)(289.2102, 5915.49)(290.2101, 1429.06)(134.1173, 1021406.9)(135.1209, 71881.19)(136.1227, 6454.97)(137.1238, 350.71)(267.228, 42328.66)(268.2309, 5753.14)(269.2326, 1185.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"B-Octylglucoside","Annotations":"B-Octylglucoside [ C14 H28 O6, overall=58.37, db=58.37, CAS ID=29836-26-8, METLIN ID=24055 ]","CAS Number":"29836-26-8","ChEBI ID":"","Compound Name":"B-Octylglucoside","Ionization mode":"+","Mass":"292.1895","Retention Time":"1.1951249","Score":"58.37","KEGG ID":"","MS1 Composite Spectrum":"(293.1969, 11562.53)(294.203, 2870.97)(295.1908, 2094.08)(310.2237, 9589.22)(311.2244, 2629.81)(312.2234, 1218.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 O6","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 N3 O","Annotations":"[ C10 H2 N3 O, overall=39.49, db=0.00, mfg=78.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N3 O","Ionization mode":"+","Mass":"180.0192","Retention Time":"1.2446247","Score":"39.49","KEGG ID":"","MS1 Composite Spectrum":"(203.008, 1194.51)(181.0265, 54310.16)(182.0296, 3807.92)(198.053, 37288.57)(199.0562, 2122.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N3 O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 N2 O12 S2","Annotations":"[ C12 H2 N2 O12 S2, overall=35.98, db=0.00, mfg=71.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 N2 O12 S2","Ionization mode":"+","Mass":"429.9061","Retention Time":"5.6933117","Score":"35.98","KEGG ID":"","MS1 Composite Spectrum":"(430.9134, 27040.8)(431.9164, 1852.99)(432.9175, 742.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 N2 O12 S2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H26 O3 +1.1431875","Annotations":"[ C12 H26 O3, overall=46.89, db=0.00, mfg=93.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 O3 +1.1431875","Ionization mode":"+","Mass":"218.1885","Retention Time":"1.1431875","Score":"46.89","KEGG ID":"","MS1 Composite Spectrum":"(241.1799, 4066.4)(242.1794, 1709.99)(219.1957, 32442.88)(220.1996, 4273.68)(221.1926, 1023.59)(236.2223, 19046.98)(237.2248, 3359.42)(238.217, 1083.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H26 O5","Annotations":"[ C12 H26 O5, overall=49.36, db=0.00, mfg=98.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 O5","Ionization mode":"+","Mass":"250.1785","Retention Time":"1.3496249","Score":"49.36","KEGG ID":"","MS1 Composite Spectrum":"(273.1706, 1492.69)(251.1858, 86090.8)(252.1892, 11855.54)(253.1888, 2205.41)(268.2128, 2885.52)(269.2088, 598.09)(270.2073, 728.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H27 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ID":"","Compound Name":"C13 H25 N O2 +1.2380625","Ionization mode":"+","Mass":"227.1892","Retention Time":"1.2380625","Score":"48.96","KEGG ID":"","MS1 Composite Spectrum":"(250.1777, 6027.01)(228.1965, 231694.12)(229.1996, 34075.03)(230.203, 3532.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H25 N O3","Annotations":"[ C13 H25 N O3, overall=48.69, db=0.00, mfg=97.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H25 N O3","Ionization mode":"+","Mass":"243.1839","Retention Time":"1.1392499","Score":"48.69","KEGG ID":"","MS1 Composite Spectrum":"(266.1712, 1020.87)(244.1912, 91813.04)(245.1946, 15796.11)(246.1976, 1715.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H28 S2","Annotations":"[ C13 H28 S2, overall=42.12, db=0.00, mfg=84.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H28 S2","Ionization mode":"+","Mass":"248.163","Retention Time":"1.2597185","Score":"42.12","KEGG ID":"","MS1 Composite Spectrum":"(271.1522, 1488.38)(249.1703, 20874.75)(250.1767, 5144.17)(251.1646, 3487.38)(266.1971, 6369.04)(267.1948, 1144.64)(268.1956, 876.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H28 S2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H29 N","Annotations":"[ C13 H29 N, overall=49.96, db=0.00, mfg=99.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H29 N","Ionization mode":"+","Mass":"199.2301","Retention Time":"4.128124","Score":"49.96","KEGG ID":"","MS1 Composite Spectrum":"(200.2374, 79497.39)(201.2406, 11804.5)(202.244, 822.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H29 N","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H2 O8 S2","Annotations":"[ C14 H2 O8 S2, overall=37.88, db=0.00, mfg=75.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H2 O8 S2","Ionization mode":"+","Mass":"361.9188","Retention Time":"5.6935","Score":"37.88","KEGG ID":"","MS1 Composite Spectrum":"(362.9261, 28824.73)(363.929, 2079.41)(364.9309, 937.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H2 O8 S2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H30 O3","Annotations":"[ C14 H30 O3, overall=49.46, db=0.00, mfg=98.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H30 O3","Ionization mode":"+","Mass":"246.22","Retention Time":"1.1422187","Score":"49.46","KEGG ID":"","MS1 Composite Spectrum":"(269.2095, 3783.3)(270.2105, 1097.19)(247.2273, 161397.78)(248.2305, 23100.42)(249.2312, 2687.28)(264.2538, 88705.75)(265.2569, 14593.14)(266.258, 2266.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H26 N4 O","Annotations":"[ C16 H26 N4 O, overall=35.91, db=0.00, mfg=71.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H26 N4 O","Ionization mode":"+","Mass":"290.2101","Retention Time":"1.1890312","Score":"35.91","KEGG ID":"","MS1 Composite Spectrum":"(313.1963, 1098.7)(291.217, 8831.79)(292.2204, 2428.53)(308.244, 7797.19)(309.2456, 2747.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N4 O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H34 O3","Annotations":"[ C16 H34 O3, overall=49.56, db=0.00, mfg=99.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H34 O3","Ionization mode":"+","Mass":"274.251","Retention Time":"1.1277502","Score":"49.56","KEGG ID":"","MS1 Composite Spectrum":"(275.2581, 21494.24)(276.2614, 4832.09)(277.2637, 1017.47)(292.285, 19192.13)(293.2882, 3665.8)(294.2893, 565.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H34 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H34 O4","Annotations":"[ C16 H34 O4, overall=49.80, db=0.00, mfg=99.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H34 O4","Ionization mode":"+","Mass":"290.2459","Retention Time":"1.1793127","Score":"49.8","KEGG ID":"","MS1 Composite Spectrum":"(291.2532, 119664.84)(292.2569, 21436.04)(293.2595, 3402.08)(308.2796, 178339.19)(309.2829, 34817.29)(310.2849, 4504.12)(311.29, 703.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H34 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H36 O3","Annotations":"[ C17 H36 O3, overall=49.49, db=0.00, mfg=98.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H36 O3","Ionization mode":"+","Mass":"288.2663","Retention Time":"1.1202812","Score":"49.49","KEGG ID":"","MS1 Composite Spectrum":"(311.257, 1744.81)(312.2571, 807.38)(289.2723, 39789.84)(290.2764, 7725.93)(291.2787, 1258.8)(306.3004, 42640.24)(307.3037, 7731.02)(308.304, 1350.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H36 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C17 Sphinganine","Annotations":"C17 Sphinganine [ C17 H37 N O2, overall=80.48, db=80.48, Lipid ID=LMSP01040003, METLIN ID=41558 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 Sphinganine","Ionization mode":"+","Mass":"287.2823","Retention Time":"4.367563","Score":"80.48","KEGG ID":"","MS1 Composite Spectrum":"(288.2895, 9026.0)(289.2935, 2166.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H37 N O2","Frequency":"32","HMP ID":"","LMP ID":"LMSP01040003"},{"Metabolite":"C18 H37 N O4","Annotations":"[ C18 H37 N O4, overall=49.78, db=0.00, mfg=99.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H37 N O4","Ionization mode":"+","Mass":"331.2724","Retention Time":"1.1469685","Score":"49.78","KEGG ID":"","MS1 Composite Spectrum":"(354.2658, 1631.92)(332.2796, 1134921.5)(333.2834, 236314.31)(334.286, 30742.02)(335.2894, 3924.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C18 N O19 S","Annotations":"[ C18 N O19 S, overall=33.01, db=0.00, mfg=66.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 N O19 S","Ionization 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O5","Ionization mode":"+","Mass":"375.2985","Retention Time":"1.1824061","Score":"49.96","KEGG ID":"","MS1 Composite Spectrum":"(398.2879, 1037.79)(376.3059, 824502.9)(377.3093, 185912.03)(378.3117, 28960.36)(379.3141, 2683.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 N O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H43 N8 O7","Annotations":"[ C21 H43 N8 O7, overall=49.79, db=0.00, mfg=99.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H43 N8 O7","Ionization mode":"+","Mass":"519.3252","Retention Time":"4.5884066","Score":"49.79","KEGG ID":"","MS1 Composite Spectrum":"(520.3325, 140784.92)(521.3358, 36944.02)(522.3383, 7426.04)(523.3428, 1120.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H43 N8 O7","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H41 N","Annotations":"[ C23 H41 N, overall=49.81, db=0.00, mfg=99.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H41 N","Ionization 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ID":"","MS1 Composite Spectrum":"(366.3728, 8880.6)(367.3769, 2542.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H47 N O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H45 N","Annotations":"[ C25 H45 N, overall=42.11, db=0.00, mfg=84.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H45 N","Ionization mode":"+","Mass":"359.3552","Retention Time":"3.8437498","Score":"42.11","KEGG ID":"","MS1 Composite Spectrum":"(360.3624, 16172.41)(361.3657, 4335.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H51 N8 O9","Annotations":"[ C25 H51 N8 O9, overall=49.68, db=0.00, mfg=99.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H51 N8 O9","Ionization mode":"+","Mass":"607.3776","Retention Time":"5.0537806","Score":"49.68","KEGG ID":"","MS1 Composite Spectrum":"(608.3851, 108138.73)(609.3884, 31517.52)(610.3905, 7044.39)(611.3944, 957.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H51 N8 O9","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H17 Cl N7","Annotations":"[ C26 H17 Cl N7, overall=40.45, db=0.00, mfg=80.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H17 Cl N7","Ionization mode":"+","Mass":"462.1233","Retention Time":"1.0466253","Score":"40.45","KEGG ID":"","MS1 Composite Spectrum":"(485.112, 1028.97)(463.1305, 50310.76)(464.1316, 22940.19)(465.1295, 14532.41)(466.1297, 4894.66)(480.1571, 21958.72)(481.1581, 9750.15)(482.1558, 7350.89)(483.1565, 2271.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H17 Cl N7","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H36 N14 O5","Annotations":"[ C27 H36 N14 O5, overall=49.28, db=0.00, mfg=98.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H36 N14 O5","Ionization mode":"+","Mass":"636.2988","Retention Time":"1.0373125","Score":"49.28","KEGG ID":"","MS1 Composite Spectrum":"(659.2866, 3884.85)(660.2899, 1815.65)(661.2941, 629.78)(637.3056, 130605.34)(638.3091, 47204.89)(639.3125, 9913.11)(640.3154, 1841.28)(654.3327, 558878.8)(655.3357, 213363.75)(656.3383, 47909.85)(657.3411, 8128.71)(658.3433, 798.03)(1290.6289, 15500.19)(1291.6311, 14090.55)(1292.6343, 5056.49)(1293.637, 1521.19)(1273.6025, 2214.16)(1274.6074, 2151.41)(1275.6104, 849.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 N14 O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H55 N8 O10","Annotations":"[ C27 H55 N8 O10, overall=49.51, db=0.00, mfg=99.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H55 N8 O10","Ionization mode":"+","Mass":"651.4038","Retention Time":"5.2237506","Score":"49.51","KEGG ID":"","MS1 Composite Spectrum":"(652.4111, 68992.48)(653.4142, 21501.48)(654.4171, 5548.05)(655.4188, 807.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H55 N8 O10","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H43 N15 O5","Annotations":"[ C29 H43 N15 O5, overall=48.53, db=0.00, mfg=97.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H43 N15 O5","Ionization mode":"+","Mass":"681.3557","Retention Time":"1.03775","Score":"48.53","KEGG ID":"","MS1 Composite Spectrum":"(682.3633, 47316.32)(683.3666, 18770.69)(684.3698, 4688.14)(685.3699, 845.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H43 N15 O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H43 N2 O S","Annotations":"[ C30 H43 N2 O S, overall=37.90, db=0.00, mfg=75.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H43 N2 O S","Ionization mode":"+","Mass":"479.3094","Retention Time":"1.1079062","Score":"37.9","KEGG ID":"","MS1 Composite Spectrum":"(480.3166, 3794.86)(481.3226, 1560.94)(482.3176, 914.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H43 N2 O S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H79 N","Annotations":"[ C38 H79 N, overall=49.71, db=0.00, mfg=99.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H79 N","Ionization mode":"+","Mass":"549.6211","Retention Time":"3.6132815","Score":"49.71","KEGG ID":"","MS1 Composite Spectrum":"(550.6287, 207462.56)(551.6318, 83497.84)(552.635, 17234.18)(553.6379, 2593.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H79 N","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H79 N11 O4 S","Annotations":"[ C43 H79 N11 O4 S, overall=47.89, db=0.00, mfg=95.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H79 N11 O4 S","Ionization mode":"+","Mass":"845.6044","Retention Time":"1.1079375","Score":"47.89","KEGG ID":"","MS1 Composite Spectrum":"(846.6113, 8361.45)(847.6137, 4079.08)(848.6147, 1564.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H79 N11 O4 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H32 Cl N2","Annotations":"[ C44 H32 Cl N2, overall=42.05, db=0.00, mfg=84.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H32 Cl N2","Ionization mode":"+","Mass":"623.2287","Retention Time":"1.0166564","Score":"42.05","KEGG ID":"","MS1 Composite Spectrum":"(624.2364, 6499.54)(625.2376, 3647.92)(626.2323, 2982.28)(627.2319, 1256.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H32 Cl N2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H28 Cl","Annotations":"[ C47 H28 Cl, overall=43.99, db=0.00, mfg=87.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H28 Cl","Ionization mode":"+","Mass":"627.1877","Retention Time":"1.0313437","Score":"43.99","KEGG ID":"","MS1 Composite Spectrum":"(628.1946, 25625.27)(629.1954, 14255.7)(630.1934, 12032.12)(631.1933, 4563.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H28 Cl","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H56 N3","Annotations":"[ C47 H56 N3, overall=47.63, db=0.00, mfg=95.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H56 N3","Ionization mode":"+","Mass":"662.4466","Retention Time":"1.024375","Score":"47.63","KEGG ID":"","MS1 Composite Spectrum":"(663.4537, 10659.08)(664.4576, 5019.38)(665.4614, 1553.0)(680.4799, 2325.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H56 N3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H11 N6 O","Annotations":"[ C5 H11 N6 O, overall=45.87, db=0.00, mfg=91.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H11 N6 O","Ionization mode":"+","Mass":"171.0992","Retention Time":"5.8307495","Score":"45.87","KEGG ID":"","MS1 Composite Spectrum":"(194.0889, 738.41)(172.1065, 55654.49)(173.1106, 2169.87)(174.1123, 1002.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N6 O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C56 H36 Cl S","Annotations":"[ C56 H36 Cl S, overall=40.76, db=0.00, mfg=81.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C56 H36 Cl S","Ionization mode":"+","Mass":"775.2256","Retention Time":"1.0202502","Score":"40.76","KEGG ID":"","MS1 Composite Spectrum":"(776.2347, 6216.71)(777.2345, 4785.42)(778.2308, 4110.17)(779.2301, 2174.48)(780.2284, 1328.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C56 H36 Cl S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H14 O4","Annotations":"[ C6 H14 O4, overall=49.56, db=0.00, mfg=99.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H14 O4","Ionization mode":"+","Mass":"150.0894","Retention Time":"1.7068129","Score":"49.56","KEGG ID":"","MS1 Composite Spectrum":"(173.0791, 8691.12)(174.0826, 1080.23)(323.1666, 867.94)(151.0966, 87421.89)(152.1008, 5916.59)(153.099, 1207.65)(168.1232, 38577.54)(169.1267, 3677.56)(170.1209, 748.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H18 O3","Annotations":"[ C8 H18 O3, overall=49.39, db=0.00, mfg=98.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H18 O3","Ionization mode":"+","Mass":"162.126","Retention Time":"1.2223437","Score":"49.39","KEGG ID":"","MS1 Composite Spectrum":"(185.1164, 841.02)(163.1332, 58468.12)(164.1366, 5380.28)(165.1358, 1212.54)(180.1597, 8941.92)(181.1621, 2104.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H18 O5","Annotations":"[ C8 H18 O5, overall=48.41, db=0.00, mfg=96.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H18 O5","Ionization mode":"+","Mass":"194.1158","Retention Time":"1.8671565","Score":"48.41","KEGG ID":"","MS1 Composite Spectrum":"(217.1051, 2283.13)(195.1231, 145222.77)(196.1273, 15415.57)(197.1293, 2636.64)(212.1497, 19630.33)(213.155, 2494.91)(214.1553, 598.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H20 O4","Annotations":"[ C9 H20 O4, overall=37.27, db=0.00, mfg=74.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H20 O4","Ionization mode":"+","Mass":"192.1364","Retention Time":"1.38675","Score":"37.27","KEGG ID":"","MS1 Composite Spectrum":"(215.1264, 4452.44)(216.1283, 1451.9)(193.1435, 22155.53)(194.1478, 2405.86)(195.1319, 1636.98)(210.1704, 10680.03)(211.1715, 1385.02)(212.1648, 1095.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Camptothecin","Annotations":"Camptothecin [ C20 H16 N2 O4, overall=57.28, db=57.28, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ]","CAS Number":"3/4/7689","ChEBI ID":"","Compound Name":"Camptothecin","Ionization mode":"+","Mass":"370.094","Retention Time":"1.0401878","Score":"57.28","KEGG ID":"C01897","MS1 Composite Spectrum":"(371.1013, 127389.79)(372.102, 42407.07)(373.0997, 29079.7)(374.1, 7215.88)(741.1955, 1325.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 N2 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Cassaidine +1.2145312","Annotations":"Cassaidine [ C24 H41 N O4, overall=99.63, db=99.63, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ]","CAS Number":"26296-41-3","ChEBI ID":"","Compound Name":"Cassaidine +1.2145312","Ionization mode":"+","Mass":"407.3036","Retention Time":"1.2145312","Score":"99.63","KEGG ID":"C08669","MS1 Composite Spectrum":"(408.3109, 81842.7)(409.314, 21789.49)(410.3181, 3991.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Caryophyllene","Annotations":"cis-Caryophyllene [ C14 H22, overall=98.30, db=98.30, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene","Ionization mode":"+","Mass":"190.1724","Retention Time":"1.1468748","Score":"98.3","KEGG ID":"","MS1 Composite Spectrum":"(403.3333, 738.68)(191.1798, 884131.56)(192.1833, 143059.6)(193.1917, 12489.57)(194.1987, 1122.83)(208.2052, 2431.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"32","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=89.93, db=89.93, 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":"685.5667","Retention Time":"1.1210625","Score":"89.93","KEGG ID":"","MS1 Composite Spectrum":"(686.574, 11984.88)(687.5768, 5059.07)(688.5822, 1393.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H72 O5","Frequency":"32","HMP ID":"HMDB07207","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=85.64, db=85.64, 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":"741.6303","Retention Time":"1.1071564","Score":"85.64","KEGG ID":"","MS1 Composite Spectrum":"(742.6377, 255237.72)(743.6404, 115997.71)(744.6426, 29324.6)(745.6461, 6194.44)(746.6447, 1113.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 O5","Frequency":"32","HMP ID":"","LMP ID":"LMGL02010293"},{"Metabolite":"DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)","Annotations":"DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C49 H84 O5, overall=81.91, db=81.91, METLIN ID=59305, HMP ID=HMDB07845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)","Ionization mode":"+","Mass":"769.661","Retention Time":"1.1015","Score":"81.91","KEGG ID":"","MS1 Composite Spectrum":"(770.6677, 8640.06)(771.6677, 3889.78)(772.6698, 1615.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H84 O5","Frequency":"32","HMP ID":"HMDB07845","LMP ID":""},{"Metabolite":"Diisobutyl phthalate","Annotations":"Diisobutyl phthalate [ C16 H22 O4, overall=98.56, db=98.56, 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":"278.1521","Retention Time":"1.0610003","Score":"98.56","KEGG ID":"C15205","MS1 Composite Spectrum":"(279.1593, 45948.07)(280.1631, 8267.57)(281.1674, 1557.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"DMPO","Annotations":"DMPO [ C6 H11 N O, overall=99.82, db=99.82, CAS ID=3317-61-1, METLIN ID=64638 ]","CAS Number":"3317-61-1","ChEBI ID":"","Compound Name":"DMPO","Ionization mode":"+","Mass":"113.0839","Retention Time":"1.5740005","Score":"99.82","KEGG ID":"","MS1 Composite Spectrum":"(249.1543, 1021.03)(114.0913, 189390.73)(115.0947, 12963.19)(116.0992, 1092.62)(227.1761, 2736.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Homochelidonine","Annotations":"Homochelidonine [ C21 H23 N O5, overall=86.16, db=86.16, CAS ID=476-33-5, KEGG ID=C12257, METLIN ID=69399 ]","CAS Number":"476-33-5","ChEBI ID":"","Compound Name":"Homochelidonine","Ionization mode":"+","Mass":"386.1853","Retention Time":"1.1663439","Score":"86.16","KEGG ID":"C12257","MS1 Composite Spectrum":"(387.1924, 12423.82)(388.1956, 2267.79)(389.1963, 940.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 N O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl-","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=86.92, db=86.92, 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":"1.6636249","Score":"86.92","KEGG ID":"","MS1 Composite Spectrum":"(154.085, 1846.04)(132.1023, 550027.94)(133.1054, 40202.23)(263.195, 644.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Linoleamide +1.2476562","Annotations":"Linoleamide [ C18 H33 N O, overall=81.00, db=81.00, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Linoleamide +1.2476562","Ionization mode":"+","Mass":"279.2564","Retention Time":"1.2476562","Score":"81","KEGG ID":"","MS1 Composite Spectrum":"(280.2636, 17290.22)(281.267, 4349.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O","Frequency":"32","HMP ID":"","LMP ID":"LMFA08010008"},{"Metabolite":"Methacholine","Annotations":"Methacholine [ C8 H18 N O2, overall=99.90, db=99.90, CAS ID=62-51-1, KEGG ID=C07471, METLIN ID=43545 ]","CAS Number":"62-51-1","ChEBI ID":"","Compound Name":"Methacholine","Ionization mode":"+","Mass":"159.1259","Retention Time":"6.9397817","Score":"99.9","KEGG ID":"C07471","MS1 Composite Spectrum":"(182.1129, 1641.05)(160.1333, 1024980.25)(161.1366, 93306.01)(162.1383, 8667.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"MG(0:0/18:0/0:0)","Annotations":"MG(0:0/18:0/0:0) [ C21 H42 O4, overall=98.87, db=98.87, METLIN ID=62319, HMP ID=HMDB11535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/18:0/0:0)","Ionization mode":"+","Mass":"358.3082","Retention Time":"1.108125","Score":"98.87","KEGG ID":"","MS1 Composite Spectrum":"(381.2978, 11594.91)(382.3047, 4118.36)(739.606, 1767.19)(740.612, 1725.81)(359.3156, 42055.96)(360.319, 9605.21)(361.32, 2015.67)(376.3419, 33324.09)(377.345, 8724.23)(378.3454, 2211.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 O4","Frequency":"32","HMP ID":"HMDB11535","LMP ID":""},{"Metabolite":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.3370001","Annotations":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 [ C27 H36 F6 O2, overall=73.28, db=73.28, Lipid ID=LMST03020081, METLIN ID=42021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.3370001","Ionization mode":"+","Mass":"528.2416","Retention Time":"1.3370001","Score":"73.28","KEGG ID":"","MS1 Composite Spectrum":"(529.2489, 13601.72)(530.2516, 5531.46)(531.2547, 1637.58)(532.2493, 223.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F6 O2","Frequency":"32","HMP ID":"","LMP ID":"LMST03020081"},{"Metabolite":"N1,N4-Diacetylsulfanilamide","Annotations":"N1,N4-Diacetylsulfanilamide [ C10 H12 N2 O4 S, overall=69.26, db=69.26, CAS ID=5626-90-4, METLIN ID=2528 ]","CAS Number":"5626-90-4","ChEBI ID":"","Compound Name":"N1,N4-Diacetylsulfanilamide","Ionization mode":"+","Mass":"256.0505","Retention Time":"1.1236874","Score":"69.26","KEGG ID":"","MS1 Composite Spectrum":"(257.0578, 3375.55)(258.0612, 683.07)(274.0842, 7020.81)(275.0881, 883.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O4 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butylbenzene","Annotations":"n-Butylbenzene [ C10 H14, overall=97.73, db=97.73, 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":"134.1098","Retention Time":"1.1467187","Score":"97.73","KEGG ID":"C18150","MS1 Composite Spectrum":"(135.117, 204808.81)(136.1204, 23926.99)(137.1309, 3205.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Netilmicin","Annotations":"Netilmicin [ C21 H41 N5 O7, overall=95.93, db=95.93, CAS ID=, KEGG ID=C07657, METLIN ID=43274 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Netilmicin","Ionization mode":"+","Mass":"475.299","Retention Time":"4.2888126","Score":"95.93","KEGG ID":"C07657","MS1 Composite Spectrum":"(476.3067, 195144.62)(477.3096, 44811.36)(478.3122, 9017.71)(479.314, 1180.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 N5 O7","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Pantothenic Acid","Annotations":"Pantothenic Acid [ C9 H17 N O5, overall=98.44, db=98.44, 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":"219.1111","Retention Time":"2.4959998","Score":"98.44","KEGG ID":"C00864","MS1 Composite Spectrum":"(242.1, 6124.3)(243.1056, 854.56)(220.1184, 108582.58)(221.1221, 11479.87)(222.1231, 1869.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"PG(12:0/15:0)","Annotations":"PG(12:0/15:0) [ C33 H65 O10 P, overall=69.99, db=69.99, Lipid ID=LMGP04010047, METLIN ID=78872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(12:0/15:0)","Ionization mode":"+","Mass":"669.4609","Retention Time":"1.0275002","Score":"69.99","KEGG ID":"","MS1 Composite Spectrum":"(670.4677, 9184.04)(671.4708, 4314.63)(672.4811, 1434.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H65 O10 P","Frequency":"32","HMP ID":"","LMP ID":"LMGP04010047"},{"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=85.00, db=85.00, 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":"530.2667","Retention Time":"1.0436875","Score":"85","KEGG ID":"","MS1 Composite Spectrum":"(531.274, 33031.13)(532.2771, 11463.98)(533.2816, 2831.79)(548.3007, 29480.99)(549.3037, 11543.91)(550.3073, 2349.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 O9 P","Frequency":"32","HMP ID":"","LMP ID":"LMGP04050030"},{"Metabolite":"PI(22:0/18:3(9Z,12Z,15Z))","Annotations":"PI(22:0/18:3(9Z,12Z,15Z)) [ C49 H89 O13 P, overall=90.33, db=90.33, Lipid ID=LMGP06010681, METLIN ID=80703 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:0/18:3(9Z,12Z,15Z))","Ionization mode":"+","Mass":"933.6325","Retention Time":"1.0129687","Score":"90.33","KEGG ID":"","MS1 Composite Spectrum":"(934.64, 8292.71)(935.6427, 4951.42)(936.6447, 1846.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H89 O13 P","Frequency":"32","HMP ID":"","LMP ID":"LMGP06010681"},{"Metabolite":"Pirimicarb","Annotations":"Pirimicarb [ C11 H18 N4 O2, overall=94.41, db=94.41, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ]","CAS Number":"23103-98-2","ChEBI ID":"","Compound Name":"Pirimicarb","Ionization mode":"+","Mass":"238.142","Retention Time":"2.2457814","Score":"94.41","KEGG ID":"C11079","MS1 Composite Spectrum":"(239.1493, 36196.59)(240.1524, 4230.02)(241.1541, 894.29)(256.1758, 20935.8)(257.1791, 2852.02)(258.1787, 720.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradecylamine","Annotations":"Tetradecylamine [ C14 H31 N, overall=97.87, db=97.87, CAS ID=2016-42-4, METLIN ID=3313 ]","CAS Number":"2016-42-4","ChEBI ID":"","Compound Name":"Tetradecylamine","Ionization mode":"+","Mass":"213.2458","Retention Time":"4.105438","Score":"97.87","KEGG ID":"","MS1 Composite Spectrum":"(214.2533, 39887.11)(215.2568, 5949.11)(216.2597, 1108.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Tributyl phosphate","Annotations":"Tributyl phosphate [ C12 H27 O4 P, overall=96.57, db=96.57, 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":"266.1652","Retention Time":"1.1108124","Score":"96.57","KEGG ID":"C14439","MS1 Composite Spectrum":"(289.1518, 666.94)(267.1724, 90977.58)(268.1764, 12661.06)(269.1809, 3022.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H27 O4 P","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"?-Hexalactone","Annotations":"?-Hexalactone [ C6 H10 O2, overall=73.53, db=73.53, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone","Ionization mode":"+","Mass":"114.0684","Retention Time":"1.2515805","Score":"73.53","KEGG ID":"","MS1 Composite Spectrum":"(251.1261, 15281.27)(252.1293, 3076.64)(115.0756, 5861.75)(116.0742, 783.2)(117.0681, 316.54)(132.1019, 3565.71)(246.1703, 10814.22)(247.1704, 2485.79)(248.1582, 789.5)(229.144, 3329.1)(230.1425, 1049.04)(231.1467, 646.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"31","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid","Annotations":"1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=99.18, db=99.18, 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":"229.1792","Retention Time":"7.1219683","Score":"99.18","KEGG ID":"C16836","MS1 Composite Spectrum":"(230.1865, 174903.0)(231.1898, 21720.6)(232.1915, 2349.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"1-Hexadecylamine +4.050226","Annotations":"1-Hexadecylamine [ C16 H35 N, overall=77.59, db=77.59, CAS ID=143-27-1, METLIN ID=4110 ]","CAS Number":"143-27-1","ChEBI ID":"","Compound Name":"1-Hexadecylamine +4.050226","Ionization mode":"+","Mass":"241.2773","Retention Time":"4.050226","Score":"77.59","KEGG ID":"","MS1 Composite Spectrum":"(242.2845, 10084.03)(243.2876, 2509.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H35 N","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"2-(1-Aziridinyl)ethanol","Annotations":"2-(1-Aziridinyl)ethanol [ C4 H9 N O, overall=87.63, db=87.63, CAS ID=1072-52-2, KEGG ID=C19332, METLIN ID=73039 ]","CAS Number":"1072-52-2","ChEBI ID":"","Compound Name":"2-(1-Aziridinyl)ethanol","Ionization mode":"+","Mass":"87.0686","Retention Time":"5.4184523","Score":"87.63","KEGG ID":"C19332","MS1 Composite Spectrum":"(88.0758, 293167.16)(89.0788, 16767.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O","Frequency":"31","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":"103.0995","Retention Time":"5.9565816","Score":"87.88","KEGG ID":"","MS1 Composite Spectrum":"(104.1069, 134064.53)(105.1103, 7816.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N O","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=97.81, db=97.81, 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":"159.0898","Retention Time":"1.9115804","Score":"97.81","KEGG ID":"C02636","MS1 Composite Spectrum":"(182.0801, 4356.94)(183.0837, 815.32)(341.1708, 646.69)(160.0971, 65082.7)(161.1005, 5795.13)(162.1064, 1257.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-methyl-5-phosphomethylpyrimidine","Annotations":"4-Amino-2-methyl-5-phosphomethylpyrimidine [ C6 H10 N3 O4 P, overall=53.79, db=53.79, 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":"236.0657","Retention Time":"1.8916126","Score":"53.79","KEGG ID":"C04556","MS1 Composite Spectrum":"(237.0729, 30870.43)(238.0759, 3971.27)(239.071, 3014.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N3 O4 P","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"697.2474@1.0147418","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"697.2474@1.0147418","Ionization mode":"+","Mass":"697.2474","Retention Time":"1.0147418","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(698.2561, 4458.27)(699.256, 2914.23)(700.2363, 17057.99)(701.2361, 11358.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Arabinosylhypoxanthine","Annotations":"Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=98.39, db=98.39, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ]","CAS Number":"7013-16-3","ChEBI ID":"","Compound Name":"Arabinosylhypoxanthine","Ionization mode":"+","Mass":"268.0813","Retention Time":"3.0100007","Score":"98.39","KEGG ID":"","MS1 Composite Spectrum":"(291.0701, 12254.69)(292.0736, 1628.77)(559.1508, 1941.56)(269.0885, 34641.0)(270.0914, 4371.99)(271.0947, 958.57)(537.1685, 5554.34)(538.1731, 1234.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"31","HMP ID":"HMDB03040","LMP ID":""},{"Metabolite":"C12 H24 O S","Annotations":"[ C12 H24 O S, overall=45.15, db=0.00, mfg=90.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H24 O S","Ionization mode":"+","Mass":"216.1558","Retention Time":"1.2715807","Score":"45.15","KEGG ID":"","MS1 Composite Spectrum":"(217.163, 14252.15)(218.1665, 2371.8)(219.1616, 1308.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O S","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H26 O3","Annotations":"[ C12 H26 O3, overall=42.40, db=0.00, mfg=84.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 O3","Ionization mode":"+","Mass":"218.1885","Retention Time":"1.090774","Score":"42.4","KEGG ID":"","MS1 Composite Spectrum":"(241.1802, 1383.56)(242.1773, 656.97)(219.1957, 17161.12)(220.2002, 2314.67)(236.2223, 13657.77)(237.2243, 2494.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H41 N O4","Annotations":"[ C20 H41 N O4, overall=49.59, db=0.00, mfg=99.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H41 N O4","Ionization mode":"+","Mass":"359.3039","Retention Time":"1.1478386","Score":"49.59","KEGG ID":"","MS1 Composite Spectrum":"(382.2974, 1524.92)(360.3111, 59720.99)(361.3143, 12879.19)(362.3178, 2439.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 N O4","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H38 O10","Annotations":"[ C28 H38 O10, overall=46.39, db=0.00, mfg=92.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H38 O10","Ionization mode":"+","Mass":"534.2474","Retention Time":"1.1561935","Score":"46.39","KEGG ID":"","MS1 Composite Spectrum":"(535.2545, 8609.37)(536.2578, 2807.72)(537.2615, 1034.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 O10","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H65 N14 O2","Annotations":"[ C30 H65 N14 O2, overall=46.53, db=0.00, mfg=93.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H65 N14 O2","Ionization mode":"+","Mass":"653.5405","Retention Time":"1.1192257","Score":"46.53","KEGG ID":"","MS1 Composite Spectrum":"(654.5475, 10111.46)(655.5512, 3796.44)(656.5564, 1053.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H65 N14 O2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C4 N O4 S","Annotations":"[ C4 N O4 S, overall=35.68, db=0.00, mfg=71.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 N O4 S","Ionization mode":"+","Mass":"157.9568","Retention Time":"5.693129","Score":"35.68","KEGG ID":"","MS1 Composite Spectrum":"(158.9641, 67196.31)(159.9675, 2319.56)(160.9685, 644.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 N O4 S","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H36 Cl N5 O S2","Annotations":"[ C40 H36 Cl N5 O S2, overall=45.79, db=0.00, mfg=91.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H36 Cl N5 O S2","Ionization mode":"+","Mass":"701.2066","Retention Time":"1.0253223","Score":"45.79","KEGG ID":"","MS1 Composite Spectrum":"(702.2135, 10570.44)(703.2141, 6086.78)(704.2125, 5876.19)(705.212, 2204.12)(706.209, 1265.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H36 Cl N5 O S2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H80 N3 O3 S","Annotations":"[ C42 H80 N3 O3 S, overall=44.24, db=0.00, mfg=88.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H80 N3 O3 S","Ionization mode":"+","Mass":"706.5924","Retention Time":"1.1071935","Score":"44.24","KEGG ID":"","MS1 Composite Spectrum":"(707.5993, 3859.52)(708.6016, 1702.82)(709.6097, 666.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H80 N3 O3 S","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Chloromebuform","Annotations":"Chloromebuform [ C13 H19 Cl N2, overall=61.11, db=61.11, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ]","CAS Number":"37407-77-5","ChEBI ID":"","Compound Name":"Chloromebuform","Ionization mode":"+","Mass":"238.1227","Retention Time":"1.1336775","Score":"61.11","KEGG ID":"C19037","MS1 Composite Spectrum":"(261.1119, 1939.24)(262.1224, 597.5)(239.13, 12413.45)(240.1338, 1707.65)(241.1392, 783.03)(256.1535, 1151.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Conhydrine","Annotations":"Conhydrine [ C8 H17 N O, overall=98.73, db=98.73, CAS ID=495-20-5, KEGG ID=C19983, METLIN ID=73470 ]","CAS Number":"495-20-5","ChEBI ID":"","Compound Name":"Conhydrine","Ionization mode":"+","Mass":"160.1576","Retention Time":"9.170292","Score":"98.73","KEGG ID":"C19983","MS1 Composite Spectrum":"(161.1648, 57795.64)(162.1683, 6354.49)(163.1704, 541.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"cyclohexylammonium","Annotations":"cyclohexylammonium [ C6 H13 N, overall=87.77, db=87.77, 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":"5.1648383","Score":"87.77","KEGG ID":"C00571","MS1 Composite Spectrum":"(100.112, 44814.23)(101.1148, 3360.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=64.19, db=64.19, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","Compound Name":"Dihydrojasmonic Acid, Methyl Ester","Ionization mode":"+","Mass":"226.1574","Retention Time":"1.2775807","Score":"64.19","KEGG ID":"","MS1 Composite Spectrum":"(475.3038, 1065.75)(227.1645, 9615.83)(228.1666, 1147.7)(229.1667, 1608.84)(244.1914, 2084.29)(453.3207, 852.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"E-64","Annotations":"E-64 [ C15 H27 N5 O5, overall=78.05, db=78.05, 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":"357.1996","Retention Time":"6.238741","Score":"78.05","KEGG ID":"C01341","MS1 Composite Spectrum":"(358.2074, 9869.01)(359.2098, 2190.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N5 O5","Frequency":"31","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=99.46, db=99.46, 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":"1.1149678","Score":"99.46","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1934, 11268.36)(438.1973, 3876.59)(439.2024, 998.54)(415.2117, 301650.8)(416.2148, 75862.23)(417.2178, 14612.26)(418.2232, 1573.73)(432.2381, 37796.98)(433.2417, 10323.15)(434.2455, 2341.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"l-2-hydroxy-decanoic acid","Annotations":"l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=89.83, db=89.83, METLIN ID=35599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"l-2-hydroxy-decanoic acid","Ionization mode":"+","Mass":"188.1416","Retention Time":"1.5559678","Score":"89.83","KEGG ID":"","MS1 Composite Spectrum":"(399.2712, 593.06)(189.1489, 13986.26)(190.1526, 1357.67)(191.1494, 682.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Linoleamide +1.1988064","Annotations":"Linoleamide [ C18 H33 N O, overall=69.42, db=69.42, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Linoleamide +1.1988064","Ionization mode":"+","Mass":"279.2558","Retention Time":"1.1988064","Score":"69.42","KEGG ID":"","MS1 Composite Spectrum":"(280.263, 10060.36)(281.2618, 2287.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O","Frequency":"31","HMP ID":"","LMP ID":"LMFA08010008"},{"Metabolite":"Lumula","Annotations":"Lumula [ C24 H43 N O4, overall=99.19, db=99.19, METLIN ID=45688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lumula","Ionization mode":"+","Mass":"409.3192","Retention Time":"1.335484","Score":"99.19","KEGG ID":"","MS1 Composite Spectrum":"(841.6205, 629.27)(410.3265, 76445.84)(411.3297, 19147.4)(412.3332, 3434.82)(413.3357, 492.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H43 N O4","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Glu Gln","Annotations":"Lys Glu Gln [ C16 H29 N5 O7, overall=41.19, db=41.19, METLIN ID=16199 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Glu Gln","Ionization mode":"+","Mass":"403.2022","Retention Time":"1.1671289","Score":"41.19","KEGG ID":"","MS1 Composite Spectrum":"(404.21, 3565.22)(405.2168, 753.11)(406.214, 759.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N5 O7","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"MG(16:0/0:0/0:0)[rac]","Annotations":"MG(16:0/0:0/0:0)[rac] [ C19 H38 O4, overall=41.83, db=41.83, Lipid ID=LMGL01010001, METLIN ID=75555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:0/0:0/0:0)[rac]","Ionization mode":"+","Mass":"330.2761","Retention Time":"1.1182904","Score":"41.83","KEGG ID":"","MS1 Composite Spectrum":"(353.2645, 1681.61)(331.2829, 6567.78)(348.3111, 3810.07)(349.3139, 1607.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 O4","Frequency":"31","HMP ID":"","LMP ID":"LMGL01010001"},{"Metabolite":"N-methylundec-10-enamide","Annotations":"N-methylundec-10-enamide [ C12 H23 N O, overall=98.09, db=98.09, METLIN ID=65467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methylundec-10-enamide","Ionization mode":"+","Mass":"197.1783","Retention Time":"1.2440321","Score":"98.09","KEGG ID":"","MS1 Composite Spectrum":"(198.1856, 56141.66)(199.1884, 7715.15)(200.1933, 1422.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Oleamide","Annotations":"Oleamide [ C18 H35 N O, overall=86.10, db=86.10, CAS ID=301-02-0, KEGG ID=C19670, METLIN ID=4115 ]","CAS Number":"301-02-0","ChEBI ID":"","Compound Name":"Oleamide","Ionization mode":"+","Mass":"281.2721","Retention Time":"1.1569031","Score":"86.1","KEGG ID":"C19670","MS1 Composite Spectrum":"(282.2794, 49255.85)(283.2825, 10236.2)(563.5516, 2614.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 N O","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"para-Benzoquinone dioxime","Annotations":"para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=99.05, db=99.05, 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":"138.0432","Retention Time":"2.6936452","Score":"99.05","KEGG ID":"C19345","MS1 Composite Spectrum":"(139.0505, 302077.2)(140.0537, 22040.74)(141.0568, 1888.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Perflubron","Annotations":"Perflubron [ C8 Br F17, overall=57.76, db=57.76, CAS ID=, METLIN ID=43303 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Perflubron","Ionization mode":"+","Mass":"497.8935","Retention Time":"5.693806","Score":"57.76","KEGG ID":"","MS1 Composite Spectrum":"(498.9007, 18288.91)(499.9046, 1449.88)(500.9042, 848.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 Br F17","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"PG(12:0/17:0)","Annotations":"PG(12:0/17:0) [ C35 H69 O10 P, overall=86.93, db=86.93, Lipid ID=LMGP04010050, METLIN ID=78875 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(12:0/17:0)","Ionization mode":"+","Mass":"680.4651","Retention Time":"1.0235486","Score":"86.93","KEGG ID":"","MS1 Composite Spectrum":"(681.4746, 4283.84)(682.4727, 2991.92)(698.499, 56947.05)(699.5021, 26946.18)(700.5065, 6970.3)(701.5104, 1367.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H69 O10 P","Frequency":"31","HMP ID":"","LMP ID":"LMGP04010050"},{"Metabolite":"Poloxalene","Annotations":"Poloxalene [ C7 H16 O4, overall=22.39, db=22.39, CAS ID=, METLIN ID=43312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Poloxalene","Ionization mode":"+","Mass":"164.105","Retention Time":"1.4360646","Score":"22.39","KEGG ID":"","MS1 Composite Spectrum":"(165.1124, 4767.56)(166.1098, 956.53)(167.1026, 1085.94)(182.1386, 3351.59)(183.1397, 731.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 O4","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Stearamide","Annotations":"Stearamide [ C18 H37 N O, overall=75.27, db=75.27, 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":"283.2879","Retention Time":"1.1284193","Score":"75.27","KEGG ID":"C13846","MS1 Composite Spectrum":"(284.2955, 10603.07)(285.2978, 2874.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O","Frequency":"31","HMP ID":"","LMP ID":"LMFA08010003"},{"Metabolite":"Zopiclone","Annotations":"Zopiclone [ C17 H17 Cl N6 O3, overall=68.51, db=68.51, CAS ID=43200-80-2, KEGG ID=C12808, METLIN ID=3076 ]","CAS Number":"43200-80-2","ChEBI ID":"","Compound Name":"Zopiclone","Ionization mode":"+","Mass":"388.1044","Retention Time":"1.0563226","Score":"68.51","KEGG ID":"C12808","MS1 Composite Spectrum":"(389.112, 34182.38)(390.1125, 11453.69)(391.1107, 7486.37)(392.1107, 1732.01)(406.1377, 1300.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 Cl N6 O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"(±)8-gingerol","Annotations":"(±)8-gingerol [ C19 H30 O4, overall=91.69, db=91.69, CAS ID=77398-92-6, METLIN ID=84966 ]","CAS Number":"77398-92-6","ChEBI ID":"","Compound Name":"(±)8-gingerol","Ionization mode":"+","Mass":"322.2148","Retention Time":"1.1179334","Score":"91.69","KEGG ID":"","MS1 Composite Spectrum":"(345.2054, 1949.78)(323.2216, 12770.6)(324.2236, 2870.16)(325.231, 1381.1)(340.2484, 25010.51)(341.2526, 5654.63)(342.2594, 1480.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"10-keto stearic acid","Annotations":"10-keto stearic acid [ C18 H34 O3, overall=47.41, db=47.41, Lipid ID=LMFA01060066, METLIN ID=35760 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-keto stearic acid","Ionization mode":"+","Mass":"298.2507","Retention Time":"1.0899667","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(321.2403, 2449.95)(299.2582, 4974.72)(300.2584, 1145.86)(301.2518, 848.62)(316.2847, 2923.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"30","HMP ID":"","LMP ID":"LMFA01060066"},{"Metabolite":"1-Octadecanamine","Annotations":"1-Octadecanamine [ C18 H39 N, overall=85.63, db=85.63, CAS ID=124-30-1, METLIN ID=24042 ]","CAS Number":"124-30-1","ChEBI ID":"","Compound Name":"1-Octadecanamine","Ionization mode":"+","Mass":"269.3084","Retention Time":"4.0044675","Score":"85.63","KEGG ID":"","MS1 Composite Spectrum":"(270.316, 6954.19)(271.3193, 1299.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 N","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"3-(6'-Methylthio)hexylmalic acid","Annotations":"3-(6'-Methylthio)hexylmalic acid [ C11 H20 O5 S, overall=89.59, db=89.59, CAS ID=, KEGG ID=C17227, METLIN ID=64506 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(6'-Methylthio)hexylmalic acid","Ionization mode":"+","Mass":"264.1046","Retention Time":"7.535066","Score":"89.59","KEGG ID":"C17227","MS1 Composite Spectrum":"(265.1119, 68238.64)(266.115, 10669.96)(267.1104, 3519.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O5 S","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxytrimethoprim","Annotations":"4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=78.60, db=78.60, CAS ID=21253-58-7, METLIN ID=2962 ]","CAS Number":"21253-58-7","ChEBI ID":"","Compound Name":"4'-Hydroxytrimethoprim","Ionization mode":"+","Mass":"276.1219","Retention Time":"1.0938333","Score":"78.6","KEGG ID":"","MS1 Composite Spectrum":"(299.1103, 1794.39)(277.1299, 32019.87)(278.1352, 4524.43)(294.1549, 8726.66)(295.1555, 3594.29)(296.1635, 1614.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"allopurinol +3.0236669","Annotations":"allopurinol [ C5 H4 N4 O, overall=96.57, db=96.57, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ]","CAS Number":"315-30-0","ChEBI ID":"","Compound Name":"allopurinol +3.0236669","Ionization mode":"+","Mass":"136.0386","Retention Time":"3.0236669","Score":"96.57","KEGG ID":"C06816","MS1 Composite Spectrum":"(137.0459, 231936.92)(138.0498, 12948.71)(139.0511, 1586.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H16 N4 O","Annotations":"[ C10 H16 N4 O, overall=32.40, db=0.00, mfg=64.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H16 N4 O","Ionization mode":"+","Mass":"208.1321","Retention Time":"1.5560334","Score":"32.4","KEGG ID":"","MS1 Composite Spectrum":"(209.1388, 10282.82)(210.1474, 2367.0)(211.1389, 702.49)(226.1664, 5707.62)(227.1725, 1955.36)(228.1605, 884.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H24 O6","Annotations":"[ C15 H24 O6, overall=48.75, db=0.00, mfg=97.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H24 O6","Ionization mode":"+","Mass":"300.1575","Retention Time":"1.0757668","Score":"48.75","KEGG ID":"","MS1 Composite Spectrum":"(301.1646, 7194.18)(302.1667, 1509.18)(303.1675, 1065.31)(318.1915, 40361.29)(319.1945, 7054.93)(320.2021, 1281.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O6","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H29 N O","Annotations":"[ C17 H29 N O, overall=42.41, db=0.00, mfg=84.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H29 N O","Ionization mode":"+","Mass":"263.2251","Retention Time":"4.035434","Score":"42.41","KEGG ID":"","MS1 Composite Spectrum":"(264.2322, 8869.47)(265.2353, 1926.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N O","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H45 N","Annotations":"[ C21 H45 N, overall=39.05, db=0.00, mfg=78.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H45 N","Ionization mode":"+","Mass":"311.355","Retention Time":"4.0548997","Score":"39.05","KEGG ID":"","MS1 Composite Spectrum":"(312.3625, 5984.84)(313.3656, 1436.91)(314.3653, 705.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H45 N","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl- +6.9719","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.76, db=87.76, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- +6.9719","Ionization mode":"+","Mass":"131.0945","Retention Time":"6.9719","Score":"87.76","KEGG ID":"","MS1 Composite Spectrum":"(154.0844, 5318.68)(155.0823, 1107.11)(132.1018, 1234622.5)(133.1052, 85827.14)(263.1969, 1787.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl acetyl ricinoleate","Annotations":"Methyl acetyl ricinoleate [ C21 H38 O4, overall=25.09, db=25.09, 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":"354.2772","Retention Time":"1.1292","Score":"25.09","KEGG ID":"C12280","MS1 Composite Spectrum":"(355.2844, 22928.23)(356.2876, 10878.44)(357.2783, 22459.86)(372.3101, 971.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H38 O4","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27","Annotations":"MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27 [ C27 H34 F6 O2, overall=68.01, db=68.01, Lipid ID=LMST03020079, METLIN ID=42019 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27","Ionization mode":"+","Mass":"526.2261","Retention Time":"1.2401998","Score":"68.01","KEGG ID":"","MS1 Composite Spectrum":"(527.2331, 10269.7)(528.2355, 4075.1)(529.2393, 1619.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 F6 O2","Frequency":"30","HMP ID":"","LMP ID":"LMST03020079"},{"Metabolite":"Phosphodimethylethanolamine","Annotations":"Phosphodimethylethanolamine [ C4 H12 N O4 P, overall=92.53, db=92.53, CAS ID=, KEGG ID=C13482, METLIN ID=63348 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phosphodimethylethanolamine","Ionization mode":"+","Mass":"169.0491","Retention Time":"2.156533","Score":"92.53","KEGG ID":"C13482","MS1 Composite Spectrum":"(170.0562, 21418.27)(171.0607, 1778.09)(187.0831, 234023.34)(188.0862, 16853.9)(189.0884, 2719.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H12 N O4 P","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"Picolinic acid","Annotations":"Picolinic acid [ C6 H5 N O2, overall=99.69, db=99.69, 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":"123.032","Retention Time":"4.072867","Score":"99.69","KEGG ID":"C10164","MS1 Composite Spectrum":"(146.0207, 720.91)(124.0392, 226805.23)(125.0426, 16909.91)(126.0431, 1811.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N O2","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"trans-2-Phenylcyclopropanecarboxylic acid","Annotations":"trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=86.04, db=86.04, 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":"162.0685","Retention Time":"1.1248668","Score":"86.04","KEGG ID":"C15419","MS1 Composite Spectrum":"(163.0757, 20490.55)(164.079, 2608.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"Xestoaminol C","Annotations":"Xestoaminol C [ C14 H31 N O, overall=99.30, db=99.30, Lipid ID=LMSP01080033, METLIN ID=53933 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Xestoaminol C","Ionization mode":"+","Mass":"229.2407","Retention Time":"4.176","Score":"99.3","KEGG ID":"","MS1 Composite Spectrum":"(252.2317, 782.41)(230.2479, 15349.37)(231.2511, 2883.22)(459.4881, 36328.39)(460.4914, 11778.14)(461.4942, 2149.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N O","Frequency":"30","HMP ID":"","LMP ID":"LMSP01080033"},{"Metabolite":"1107.9247@1.1070689","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1107.9247@1.1070689","Ionization mode":"+","Mass":"1107.9247","Retention Time":"1.1070689","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1108.931, 5716.29)(1109.9349, 3480.69)(1110.9373, 1278.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.2442415","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=98.05, db=98.05, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.2442415","Ionization mode":"+","Mass":"372.2666","Retention Time":"1.2442415","Score":"98.05","KEGG ID":"","MS1 Composite Spectrum":"(373.2737, 68682.79)(374.2772, 20407.09)(375.2803, 3532.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"Apigenin 7-rhamnosyl-(1-6)-(4''-E-p-methoxycinnamoylglucoside)","Annotations":"Apigenin 7-rhamnosyl-(1-6)-(4''-E-p-methoxycinnamoylglucoside) [ C37 H38 O16, overall=39.01, db=39.01, Lipid ID=LMPK12110404, METLIN ID=48835 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Apigenin 7-rhamnosyl-(1-6)-(4''-E-p-methoxycinnamoylglucoside)","Ionization mode":"+","Mass":"760.2042","Retention Time":"1.0184138","Score":"39.01","KEGG ID":"","MS1 Composite Spectrum":"(761.2068, 23050.21)(762.2017, 18794.36)(763.2011, 9470.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H38 O16","Frequency":"29","HMP ID":"","LMP ID":"LMPK12110404"},{"Metabolite":"Benzoylagmatine","Annotations":"Benzoylagmatine [ C12 H18 N4 O, overall=55.28, db=55.28, KEGG ID=C02253, METLIN ID=65739 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzoylagmatine","Ionization mode":"+","Mass":"234.1475","Retention Time":"1.1913104","Score":"55.28","KEGG ID":"C02253","MS1 Composite Spectrum":"(257.1353, 1238.28)(235.1555, 6437.6)(236.1608, 1853.05)(237.1497, 1085.21)(252.1813, 2538.29)(253.1808, 945.91)(254.1766, 1106.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N4 O","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H21 N O2","Annotations":"[ C11 H21 N O2, overall=42.83, db=0.00, mfg=85.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H21 N O2","Ionization mode":"+","Mass":"199.1582","Retention Time":"1.2657931","Score":"42.83","KEGG ID":"","MS1 Composite Spectrum":"(222.1495, 906.13)(200.1649, 39493.57)(201.1683, 5656.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O2","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H20 N4","Annotations":"[ C13 H20 N4, overall=41.98, db=0.00, mfg=83.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H20 N4","Ionization mode":"+","Mass":"232.1695","Retention Time":"1.1795171","Score":"41.98","KEGG ID":"","MS1 Composite Spectrum":"(255.1601, 3868.48)(233.1754, 5784.13)(234.1791, 1017.65)(250.2054, 2109.17)(465.3514, 706.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N4","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H2 O26 S","Annotations":"[ C21 H2 O26 S, overall=39.82, db=0.00, mfg=79.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H2 O26 S","Ionization mode":"+","Mass":"701.8559","Retention Time":"5.6951723","Score":"39.82","KEGG ID":"","MS1 Composite Spectrum":"(702.8631, 12129.5)(703.8662, 1633.99)(704.8655, 542.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H2 O26 S","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C21 N O21 S","Annotations":"[ C21 N O21 S, overall=36.77, db=0.00, mfg=73.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 N O21 S","Ionization mode":"+","Mass":"633.8682","Retention Time":"5.696621","Score":"36.77","KEGG ID":"","MS1 Composite Spectrum":"(634.8758, 12650.87)(635.8787, 1081.74)(636.8807, 774.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 N O21 S","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H23 N14 O9","Annotations":"[ C22 H23 N14 O9, overall=38.49, db=0.00, mfg=76.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H23 N14 O9","Ionization mode":"+","Mass":"627.1779","Retention Time":"1.1637586","Score":"38.49","KEGG ID":"","MS1 Composite Spectrum":"(1277.3525, 1085.31)(1278.3505, 1231.28)(1279.3499, 981.73)(628.185, 5972.48)(629.1885, 1512.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H23 N14 O9","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H2 O28 S","Annotations":"[ C24 H2 O28 S, overall=35.38, db=0.00, mfg=70.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H2 O28 S","Ionization mode":"+","Mass":"769.8437","Retention Time":"5.6941376","Score":"35.38","KEGG ID":"","MS1 Composite Spectrum":"(770.851, 11435.68)(771.853, 1656.79)(772.8473, 567.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H2 O28 S","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C54 H52 Cl N2 O2 S4","Annotations":"[ C54 H52 Cl N2 O2 S4, overall=46.70, db=0.00, mfg=93.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C54 H52 Cl N2 O2 S4","Ionization mode":"+","Mass":"923.2619","Retention Time":"1.0117929","Score":"46.7","KEGG ID":"","MS1 Composite Spectrum":"(924.2692, 35795.47)(925.2705, 29427.57)(926.2688, 28540.87)(927.2686, 15630.45)(928.2671, 8762.5)(929.2657, 3777.56)(930.2614, 1795.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H52 Cl N2 O2 S4","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C59 H42 Cl S2","Annotations":"[ C59 H42 Cl S2, overall=44.16, db=0.00, mfg=88.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C59 H42 Cl S2","Ionization mode":"+","Mass":"849.2442","Retention Time":"1.0155174","Score":"44.16","KEGG ID":"","MS1 Composite Spectrum":"(850.2531, 3465.05)(851.253, 2681.69)(852.25, 2704.21)(853.2471, 1361.23)(854.2412, 685.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C59 H42 Cl S2","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 O11 S","Annotations":"[ C7 H2 O11 S, overall=36.05, db=0.00, mfg=72.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 O11 S","Ionization mode":"+","Mass":"293.9316","Retention Time":"5.6931386","Score":"36.05","KEGG ID":"","MS1 Composite Spectrum":"(294.939, 22612.02)(295.9424, 1106.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 O11 S","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10583","Annotations":"CAY10583 [ C25 H25 N O3, overall=54.89, db=54.89, CAS ID=862891-27-8, METLIN ID=45347 ]","CAS Number":"862891-27-8","ChEBI ID":"","Compound Name":"CAY10583","Ionization mode":"+","Mass":"404.2141","Retention Time":"1.0492758","Score":"54.89","KEGG ID":"","MS1 Composite Spectrum":"(405.2208, 3324.45)(406.2266, 1275.19)(407.2077, 762.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N O3","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"Celiprolol","Annotations":"Celiprolol [ C20 H33 N3 O4, overall=61.94, db=61.94, CAS ID=56980-93-9, METLIN ID=1633 ]","CAS Number":"56980-93-9","ChEBI ID":"","Compound Name":"Celiprolol","Ionization mode":"+","Mass":"401.2257","Retention Time":"6.3216195","Score":"61.94","KEGG ID":"","MS1 Composite Spectrum":"(402.233, 10015.66)(403.2363, 2148.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 N3 O4","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxymiroestrol","Annotations":"Deoxymiroestrol [ C20 H22 O5, overall=81.35, db=81.35, KEGG ID=C18164, METLIN ID=72068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxymiroestrol","Ionization mode":"+","Mass":"342.1472","Retention Time":"1.0672759","Score":"81.35","KEGG ID":"C18164","MS1 Composite Spectrum":"(365.1361, 906.18)(343.1544, 7497.7)(344.1582, 1865.98)(360.181, 4237.88)(361.1789, 1206.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O5","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2]","Annotations":"DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] [ C45 H76 O5, overall=89.74, db=89.74, Lipid ID=LMGL02010246, METLIN ID=36788 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2]","Ionization mode":"+","Mass":"713.5984","Retention Time":"1.1164138","Score":"89.74","KEGG ID":"","MS1 Composite Spectrum":"(714.6057, 83140.02)(715.6087, 36681.58)(716.6114, 10167.09)(717.6151, 1628.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H76 O5","Frequency":"29","HMP ID":"","LMP ID":"LMGL02010246"},{"Metabolite":"Glycyl-L-leucine +7.7197585","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=97.76, db=97.76, 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 +7.7197585","Ionization mode":"+","Mass":"188.1163","Retention Time":"7.7197585","Score":"97.76","KEGG ID":"C02155","MS1 Composite Spectrum":"(189.1235, 32972.19)(190.1269, 3566.03)(191.1351, 516.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"29","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"n-Pentadecylamine","Annotations":"n-Pentadecylamine [ C15 H33 N, overall=85.22, db=85.22, CAS ID=2570-26-5, METLIN ID=34540 ]","CAS Number":"2570-26-5","ChEBI ID":"","Compound Name":"n-Pentadecylamine","Ionization mode":"+","Mass":"227.2613","Retention Time":"4.0770345","Score":"85.22","KEGG ID":"","MS1 Composite Spectrum":"(228.2689, 12142.08)(229.2727, 2277.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H33 N","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"RO 40-5966 (Methylmibefradil Metabolite)","Annotations":"RO 40-5966 (Methylmibefradil Metabolite) [ C26 H34 F N3 O, overall=77.75, db=77.75, 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":"445.2518","Retention Time":"6.4008975","Score":"77.75","KEGG ID":"","MS1 Composite Spectrum":"(446.2591, 7448.18)(447.2628, 1996.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 F N3 O","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6]","Annotations":"TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] [ C63 H104 O6, overall=51.17, db=51.17, Lipid ID=LMGL03011726, METLIN ID=38224 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6]","Ionization mode":"+","Mass":"973.8055","Retention Time":"5.6913095","Score":"51.17","KEGG ID":"","MS1 Composite Spectrum":"(974.8129, 8366.9)(975.8154, 1474.97)(976.8137, 784.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C63 H104 O6","Frequency":"29","HMP ID":"","LMP ID":"LMGL03011726"},{"Metabolite":"trans-3-Aminocyclopentane-1-carboxylic acid","Annotations":"trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=99.64, db=99.64, 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":"129.0788","Retention Time":"6.523","Score":"99.64","KEGG ID":"C13696","MS1 Composite Spectrum":"(152.0683, 22672.13)(153.0707, 1194.34)(154.058, 766.86)(281.1474, 981.22)(130.0862, 588175.9)(131.0893, 42281.35)(132.1, 3673.52)(259.1657, 2321.08)(260.1708, 997.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-3-hydroxy pelargonic acid","Annotations":"(+)-3-hydroxy pelargonic acid [ C9 H18 O3, overall=98.86, db=98.86, Lipid ID=LMFA01050025, METLIN ID=35407 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-3-hydroxy pelargonic acid","Ionization mode":"+","Mass":"191.152","Retention Time":"4.656892","Score":"98.86","KEGG ID":"","MS1 Composite Spectrum":"(192.1595, 24869.17)(193.1629, 2549.44)(194.1609, 536.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O3","Frequency":"28","HMP ID":"","LMP ID":"LMFA01050025"},{"Metabolite":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene","Annotations":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=72.58, db=72.58, KEGG ID=C12263, METLIN ID=69405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene","Ionization mode":"+","Mass":"220.1123","Retention Time":"1.5719999","Score":"72.58","KEGG ID":"C12263","MS1 Composite Spectrum":"(243.0993, 4230.84)(244.1013, 506.27)(221.1196, 84198.38)(222.123, 7801.54)(223.1258, 1817.75)(238.1467, 4239.18)(239.148, 1658.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O3","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"11Z-tetradecenoyl-CoA","Annotations":"11Z-tetradecenoyl-CoA [ C35 H60 N7 O17 P3 S, overall=62.20, db=62.20, KEGG ID=C06737, METLIN ID=36658 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11Z-tetradecenoyl-CoA","Ionization mode":"+","Mass":"997.2807","Retention Time":"1.0091785","Score":"62.2","KEGG ID":"C06737","MS1 Composite Spectrum":"(998.288, 48214.71)(999.2888, 44505.16)(1000.2873, 42003.26)(1001.2868, 26399.84)(1002.2845, 15496.36)(1003.2834, 7643.0)(1004.2783, 3206.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H60 N7 O17 P3 S","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid","Annotations":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=60.04, db=60.04, Lipid ID=LMFA01060126, METLIN ID=74764 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid","Ionization mode":"+","Mass":"341.2202","Retention Time":"4.0399995","Score":"60.04","KEGG ID":"","MS1 Composite Spectrum":"(342.2275, 5267.52)(343.2297, 1809.93)(344.229, 1781.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O5","Frequency":"28","HMP ID":"","LMP ID":"LMFA01060126"},{"Metabolite":"2,3,5-Trimethacarb","Annotations":"2,3,5-Trimethacarb [ C11 H15 N O2, overall=97.87, db=97.87, 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":"193.1106","Retention Time":"6.943393","Score":"97.87","KEGG ID":"C18957","MS1 Composite Spectrum":"(194.1178, 109752.7)(195.1213, 15034.06)(196.1291, 1882.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=86.32, db=86.32, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid","Ionization mode":"+","Mass":"246.1473","Retention Time":"1.1298572","Score":"86.32","KEGG ID":"","MS1 Composite Spectrum":"(269.1395, 1187.61)(247.1546, 13041.23)(248.1584, 2589.99)(249.158, 796.32)(264.181, 10355.52)(265.1836, 1793.47)(266.1776, 1355.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"28","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"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=99.64, db=99.64, 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":"140.0586","Retention Time":"6.270179","Score":"99.64","KEGG ID":"C13693","MS1 Composite Spectrum":"(163.048, 6341.26)(164.0508, 741.59)(141.0658, 1173630.0)(142.0691, 85409.31)(143.0705, 7941.95)(144.07, 715.37)(158.0923, 1223.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"5Z,9Z-Tridecadienyl acetate","Annotations":"5Z,9Z-Tridecadienyl acetate [ C15 H26 O2, overall=70.27, db=70.27, Lipid ID=LMFA05000326, METLIN ID=46277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5Z,9Z-Tridecadienyl acetate","Ionization mode":"+","Mass":"238.1935","Retention Time":"1.1406786","Score":"70.27","KEGG ID":"","MS1 Composite Spectrum":"(261.1849, 864.51)(239.2004, 5957.3)(240.201, 1333.36)(256.2281, 4789.23)(257.2222, 2004.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O2","Frequency":"28","HMP ID":"","LMP ID":"LMFA05000326"},{"Metabolite":"beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol","Annotations":"beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol [ C69 H115 N O17 P2, overall=47.70, db=47.70, KEGG ID=C04830, METLIN ID=66264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol","Ionization mode":"+","Mass":"1313.742","Retention Time":"5.6948934","Score":"47.7","KEGG ID":"C04830","MS1 Composite Spectrum":"(1314.748, 4051.01)(1315.7534, 1339.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C69 H115 N O17 P2","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 N2 S","Annotations":"[ C13 H14 N2 S, overall=39.47, db=0.00, mfg=78.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 N2 S","Ionization mode":"+","Mass":"230.0867","Retention Time":"1.499893","Score":"39.47","KEGG ID":"","MS1 Composite Spectrum":"(253.0754, 1052.64)(231.0935, 6171.31)(232.0967, 1271.85)(233.0939, 718.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 S","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H37 N","Annotations":"[ C17 H37 N, overall=40.56, db=0.00, mfg=81.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H37 N","Ionization mode":"+","Mass":"255.2929","Retention Time":"3.7878568","Score":"40.56","KEGG ID":"","MS1 Composite Spectrum":"(256.3001, 14010.0)(257.3034, 3392.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H37 N","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H38 O4","Annotations":"[ C18 H38 O4, overall=45.86, db=0.00, mfg=91.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H38 O4","Ionization mode":"+","Mass":"318.2773","Retention Time":"1.1605715","Score":"45.86","KEGG ID":"","MS1 Composite Spectrum":"(319.2844, 13434.09)(320.2875, 3241.07)(321.2887, 1003.76)(336.3124, 40172.19)(337.3158, 9140.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 O4","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H57 N O6","Annotations":"[ C29 H57 N O6, overall=46.68, db=0.00, mfg=93.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H57 N O6","Ionization mode":"+","Mass":"515.4186","Retention Time":"1.0240715","Score":"46.68","KEGG ID":"","MS1 Composite Spectrum":"(516.4251, 7814.92)(517.4296, 2610.73)(518.4314, 885.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H57 N O6","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H59 N8 O11","Annotations":"[ C29 H59 N8 O11, overall=49.92, db=0.00, mfg=99.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H59 N8 O11","Ionization mode":"+","Mass":"695.4298","Retention Time":"5.383072","Score":"49.92","KEGG ID":"","MS1 Composite Spectrum":"(696.4375, 31702.11)(697.4408, 11141.26)(698.4433, 2717.55)(699.4451, 525.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H59 N8 O11","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H36 N15 O4 S3","Annotations":"[ C31 H36 N15 O4 S3, overall=40.98, db=0.00, mfg=81.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H36 N15 O4 S3","Ionization mode":"+","Mass":"778.2239","Retention Time":"1.0210714","Score":"40.98","KEGG ID":"","MS1 Composite Spectrum":"(779.2317, 32460.69)(780.2291, 15516.06)(781.2281, 6373.67)(782.2178, 2418.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H36 N15 O4 S3","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H76 N4 O4","Annotations":"[ C49 H76 N4 O4, overall=49.62, db=0.00, mfg=99.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H76 N4 O4","Ionization mode":"+","Mass":"784.585","Retention Time":"1.3352144","Score":"49.62","KEGG ID":"","MS1 Composite Spectrum":"(807.5745, 45319.13)(808.5779, 24317.47)(809.5811, 7873.71)(810.5896, 2583.15)(785.5933, 765212.0)(786.5973, 408839.8)(787.5998, 118453.16)(788.6025, 24814.87)(789.6049, 3991.09)(790.6075, 371.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H76 N4 O4","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C58 H34 N4 S","Annotations":"[ C58 H34 N4 S, overall=37.38, db=0.00, mfg=74.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C58 H34 N4 S","Ionization mode":"+","Mass":"818.252","Retention Time":"1.0357141","Score":"37.38","KEGG ID":"","MS1 Composite Spectrum":"(819.2596, 4753.85)(820.2595, 3127.13)(821.2521, 1561.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H34 N4 S","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Epothilone C","Annotations":"Epothilone C [ C26 H39 N O5 S, overall=63.93, db=63.93, KEGG ID=C15694, METLIN ID=71028 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epothilone C","Ionization mode":"+","Mass":"499.236","Retention Time":"1.1089998","Score":"63.93","KEGG ID":"C15694","MS1 Composite Spectrum":"(500.2441, 3708.59)(501.2465, 2109.95)(502.2522, 919.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H39 N O5 S","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Immepip","Annotations":"Immepip [ C9 H15 N3, overall=72.69, db=72.69, CAS ID=151070-83-6, KEGG ID=C17932, METLIN ID=71954 ]","CAS Number":"151070-83-6","ChEBI ID":"","Compound Name":"Immepip","Ionization mode":"+","Mass":"182.1533","Retention Time":"9.620321","Score":"72.69","KEGG ID":"C17932","MS1 Composite Spectrum":"(183.1606, 18155.14)(184.1597, 2902.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Istamycin C1","Annotations":"Istamycin C1 [ C19 H37 N5 O6, overall=93.63, db=93.63, KEGG ID=C17996, METLIN ID=71992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin C1","Ionization mode":"+","Mass":"431.2728","Retention Time":"3.9698577","Score":"93.63","KEGG ID":"C17996","MS1 Composite Spectrum":"(432.2805, 233511.19)(433.2838, 44654.98)(434.2858, 9411.46)(435.2888, 1266.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H37 N5 O6","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +7.1315002","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=99.34, db=99.34, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +7.1315002","Ionization mode":"+","Mass":"181.0741","Retention Time":"7.1315002","Score":"99.34","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0811, 43378.43)(183.0842, 4251.39)(184.0901, 727.17)(363.1504, 904.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine","Annotations":"Piperidine [ C5 H11 N, overall=85.36, db=85.36, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine","Ionization mode":"+","Mass":"85.0891","Retention Time":"5.67575","Score":"85.36","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0964, 41545.49)(87.1, 3429.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine","Annotations":"(4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=85.53, db=85.53, Lipid ID=LMSP01080013, METLIN ID=53913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,8E,10E-d18:3)sphingosine","Ionization mode":"+","Mass":"295.2512","Retention Time":"1.2138519","Score":"85.53","KEGG ID":"","MS1 Composite Spectrum":"(318.2365, 995.67)(296.2584, 32231.67)(297.2612, 6779.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O2","Frequency":"27","HMP ID":"","LMP ID":"LMSP01080013"},{"Metabolite":"1,2-Epoxypropane","Annotations":"1,2-Epoxypropane [ C3 H6 O, overall=47.60, db=47.60, 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":"1.3874815","Score":"47.6","KEGG ID":"C15508","MS1 Composite Spectrum":"(59.0491, 3657.94)(117.0908, 3633.7)(118.0868, 803.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"1109.7804@5.6969256","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1109.7804@5.6969256","Ionization mode":"+","Mass":"1109.7804","Retention Time":"5.6969256","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1110.7865, 6959.76)(1111.79, 1246.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"1177.7673@5.6957407","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1177.7673@5.6957407","Ionization mode":"+","Mass":"1177.7673","Retention Time":"5.6957407","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1178.7743, 5536.95)(1179.7782, 931.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"1245.7544@5.6949635","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1245.7544@5.6949635","Ionization mode":"+","Mass":"1245.7544","Retention Time":"5.6949635","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1246.7603, 5375.25)(1247.7646, 1162.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-2-methyl-1-propanol","Annotations":"2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=86.85, db=86.85, CAS ID=124-68-5, METLIN ID=4136 ]","CAS Number":"124-68-5","ChEBI ID":"","Compound Name":"2-Amino-2-methyl-1-propanol","Ionization mode":"+","Mass":"89.0842","Retention Time":"1.6637037","Score":"86.85","KEGG ID":"","MS1 Composite Spectrum":"(90.0916, 49168.03)(91.0948, 2972.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"5beta-Chola-3,8(14),11-trien-24-oic Acid +1.2441483","Annotations":"5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=98.96, db=98.96, Lipid ID=LMST04010327, METLIN ID=84636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5beta-Chola-3,8(14),11-trien-24-oic Acid +1.2441483","Ionization mode":"+","Mass":"354.256","Retention Time":"1.2441483","Score":"98.96","KEGG ID":"","MS1 Composite Spectrum":"(355.2632, 51385.38)(356.2666, 13660.94)(357.2692, 2891.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O2","Frequency":"27","HMP ID":"","LMP ID":"LMST04010327"},{"Metabolite":"771.2661@1.0147778","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"771.2661@1.0147778","Ionization mode":"+","Mass":"771.2661","Retention Time":"1.0147778","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(772.274, 2325.06)(773.2742, 1715.77)(774.2563, 6716.61)(775.2553, 5382.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=99.17, db=99.17, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid","Ionization mode":"+","Mass":"161.1052","Retention Time":"7.7236304","Score":"99.17","KEGG ID":"C16590","MS1 Composite Spectrum":"(162.1124, 91320.45)(163.116, 7615.2)(164.1213, 1373.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Betaine","Annotations":"Betaine [ C5 H12 N O2, overall=99.88, db=99.88, 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":"100.0523","Retention Time":"6.396444","Score":"99.88","KEGG ID":"C00719","MS1 Composite Spectrum":"(101.0597, 215488.2)(102.0631, 10487.47)(103.0644, 1432.91)(118.0863, 523983.94)(119.0894, 33883.0)(120.0918, 3720.95)(218.1403, 2412.77)(219.149, 563.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O2","Frequency":"27","HMP ID":"HMDB00043","LMP ID":""},{"Metabolite":"C12 H26 O7","Annotations":"[ C12 H26 O7, overall=49.67, db=0.00, mfg=99.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 O7","Ionization mode":"+","Mass":"282.168","Retention Time":"2.740407","Score":"49.67","KEGG ID":"","MS1 Composite Spectrum":"(283.1755, 12722.5)(284.1783, 2358.58)(300.2021, 47821.78)(301.2053, 6828.2)(302.2071, 1169.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O7","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H27 N8 O3","Annotations":"[ C13 H27 N8 O3, overall=47.37, db=0.00, mfg=94.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H27 N8 O3","Ionization mode":"+","Mass":"343.2208","Retention Time":"3.2488515","Score":"47.37","KEGG ID":"","MS1 Composite Spectrum":"(344.228, 21143.35)(345.2313, 3868.26)(346.2331, 1199.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H27 N8 O3","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H32 O3","Annotations":"[ C15 H32 O3, overall=30.13, db=0.00, mfg=60.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H32 O3","Ionization mode":"+","Mass":"260.235","Retention Time":"1.1328889","Score":"30.13","KEGG ID":"","MS1 Composite Spectrum":"(283.2238, 804.68)(261.2426, 3391.03)(262.2444, 1084.39)(278.2693, 1823.84)(279.2717, 635.96)(280.2603, 673.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H32 O3","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H42 Cl N6 O2","Annotations":"[ C19 H42 Cl N6 O2, overall=31.00, db=0.00, mfg=61.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H42 Cl N6 O2","Ionization mode":"+","Mass":"421.3043","Retention Time":"1.1151482","Score":"31","KEGG ID":"","MS1 Composite Spectrum":"(422.3118, 5205.54)(423.3121, 1800.12)(424.3232, 1418.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H42 Cl N6 O2","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H83 N","Annotations":"[ C40 H83 N, overall=45.77, db=0.00, mfg=91.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H83 N","Ionization mode":"+","Mass":"577.6519","Retention Time":"3.6382961","Score":"45.77","KEGG ID":"","MS1 Composite Spectrum":"(578.6596, 5198.57)(579.6624, 2767.43)(580.6644, 678.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H83 N","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Cassaidine","Annotations":"Cassaidine [ C24 H41 N O4, overall=62.99, db=62.99, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ]","CAS Number":"26296-41-3","ChEBI ID":"","Compound Name":"Cassaidine","Ionization mode":"+","Mass":"407.3012","Retention Time":"1.1402963","Score":"62.99","KEGG ID":"C08669","MS1 Composite Spectrum":"(408.3082, 13563.2)(409.3089, 3134.32)(410.3107, 1079.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O4","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Di(2-ethylhexyl) adipate","Annotations":"Di(2-ethylhexyl) adipate [ C22 H42 O4, overall=74.73, db=74.73, 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":"370.3082","Retention Time":"1.0342221","Score":"74.73","KEGG ID":"C14240","MS1 Composite Spectrum":"(371.3151, 6612.69)(372.3192, 2080.12)(388.3416, 1414.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O4","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Ectocarpen","Annotations":"Ectocarpen [ C11 H16, overall=87.87, db=87.87, CAS ID=33156-93-3, KEGG ID=C16993, METLIN ID=71487 ]","CAS Number":"33156-93-3","ChEBI ID":"","Compound Name":"Ectocarpen","Ionization mode":"+","Mass":"148.1252","Retention Time":"1.146963","Score":"87.87","KEGG ID":"C16993","MS1 Composite Spectrum":"(149.1325, 41533.96)(150.136, 4889.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Hexylamine","Annotations":"Hexylamine [ C6 H15 N, overall=87.68, db=87.68, CAS ID=111-26-2, KEGG ID=C08306, METLIN ID=66899 ]","CAS Number":"111-26-2","ChEBI ID":"","Compound Name":"Hexylamine","Ionization mode":"+","Mass":"101.1203","Retention Time":"4.8894444","Score":"87.68","KEGG ID":"C08306","MS1 Composite Spectrum":"(124.1113, 898.19)(102.1275, 29942.31)(103.1307, 2195.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosodiethylamine","Annotations":"N-Nitrosodiethylamine [ C4 H10 N2 O, overall=87.17, db=87.17, CAS ID=55-18-5, KEGG ID=C14422, METLIN ID=70049 ]","CAS Number":"55-18-5","ChEBI ID":"","Compound Name":"N-Nitrosodiethylamine","Ionization mode":"+","Mass":"102.0792","Retention Time":"6.0555935","Score":"87.17","KEGG ID":"C14422","MS1 Composite Spectrum":"(227.1482, 2648.51)(103.0866, 36702.29)(104.0886, 2329.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 N2 O","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Octanoic acid, 3-amino-, (1)- +10.194593","Annotations":"Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=86.67, db=86.67, Lipid ID=LMFA01100020, METLIN ID=74873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Octanoic acid, 3-amino-, (1)- +10.194593","Ionization mode":"+","Mass":"176.1527","Retention Time":"10.194593","Score":"86.67","KEGG ID":"","MS1 Composite Spectrum":"(177.16, 10684.51)(178.1624, 1123.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O2","Frequency":"27","HMP ID":"","LMP ID":"LMFA01100020"},{"Metabolite":"PG(12:0/19:0)","Annotations":"PG(12:0/19:0) [ C37 H73 O10 P, overall=71.70, db=71.70, Lipid ID=LMGP04010057, METLIN ID=78882 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(12:0/19:0)","Ionization mode":"+","Mass":"725.5228","Retention Time":"1.0219259","Score":"71.7","KEGG ID":"","MS1 Composite Spectrum":"(726.5308, 4821.0)(727.5345, 2759.14)(728.5348, 1093.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H73 O10 P","Frequency":"27","HMP ID":"","LMP ID":"LMGP04010057"},{"Metabolite":"THA +1.335815","Annotations":"THA [ C24 H36 O2, overall=99.82, db=99.82, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +1.335815","Ionization mode":"+","Mass":"356.2714","Retention Time":"1.335815","Score":"99.82","KEGG ID":"","MS1 Composite Spectrum":"(357.2789, 99449.33)(358.2823, 26368.13)(359.2851, 4353.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"27","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Trilauroyl-glycerol","Annotations":"Trilauroyl-glycerol [ C39 H74 O6, overall=95.16, db=95.16, Lipid ID=LMGL03012618, METLIN ID=75582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trilauroyl-glycerol","Ionization mode":"+","Mass":"655.5742","Retention Time":"1.0214444","Score":"95.16","KEGG ID":"","MS1 Composite Spectrum":"(656.5815, 14862.7)(657.585, 7278.21)(658.5883, 1772.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H74 O6","Frequency":"27","HMP ID":"","LMP ID":"LMGL03012618"},{"Metabolite":"1041.7928@5.690307","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1041.7928@5.690307","Ionization mode":"+","Mass":"1041.7928","Retention Time":"5.690307","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1042.7998, 5998.45)(1043.8029, 1347.53)(1044.803, 654.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=92.59, db=92.59, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid","Ionization mode":"+","Mass":"314.2458","Retention Time":"1.151577","Score":"92.59","KEGG ID":"","MS1 Composite Spectrum":"(337.2351, 31572.39)(338.2384, 6095.7)(339.2456, 1906.7)(315.2534, 5100.95)(316.2532, 1048.11)(317.262, 753.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"26","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"2-oxo-dodecanoic acid","Annotations":"2-oxo-dodecanoic acid [ C12 H22 O3, overall=63.83, db=63.83, METLIN ID=35780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-dodecanoic acid","Ionization mode":"+","Mass":"214.1575","Retention Time":"1.1426922","Score":"63.83","KEGG ID":"","MS1 Composite Spectrum":"(237.1486, 972.13)(451.3042, 633.18)(215.1646, 6603.22)(216.1629, 1307.78)(217.1635, 536.3)(232.1913, 8984.43)(233.1916, 2079.25)(446.3498, 839.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O3","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"4E,9Z-Tetradecadienal","Annotations":"4E,9Z-Tetradecadienal [ C14 H24 O, overall=99.46, db=99.46, Lipid ID=LMFA06000174, METLIN ID=46464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4E,9Z-Tetradecadienal","Ionization mode":"+","Mass":"208.1827","Retention Time":"1.1400384","Score":"99.46","KEGG ID":"","MS1 Composite Spectrum":"(231.1684, 621.77)(209.19, 76961.07)(210.1936, 12596.62)(211.1982, 1546.55)(226.2144, 1899.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O","Frequency":"26","HMP ID":"","LMP ID":"LMFA06000174"},{"Metabolite":"4-Oxovalproic acid","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=86.50, db=86.50, 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":"175.1208","Retention Time":"5.2041163","Score":"86.5","KEGG ID":"C16655","MS1 Composite Spectrum":"(176.128, 19833.89)(177.1326, 1918.48)(178.1282, 1000.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"979.2696@1.0283461","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"979.2696@1.0283461","Ionization mode":"+","Mass":"979.2696","Retention Time":"1.0283461","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(980.2768, 8525.61)(981.2783, 7886.74)(982.2756, 9300.49)(983.2743, 5742.4)(984.2702, 3686.77)(985.2667, 1928.81)(986.2619, 910.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"all-trans-hexaprenyl diphosphate +4.5815387","Annotations":"all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=93.88, db=93.88, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-hexaprenyl diphosphate +4.5815387","Ionization mode":"+","Mass":"603.3463","Retention Time":"4.5815387","Score":"93.88","KEGG ID":"C01230","MS1 Composite Spectrum":"(604.3536, 105659.74)(605.3569, 29576.74)(606.3597, 7406.05)(607.3617, 795.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"26","HMP ID":"","LMP ID":"LMPR03030005"},{"Metabolite":"Anandamide (20:2, n-6) +1.1666154","Annotations":"Anandamide (20:2, n-6) [ C22 H41 N O2, overall=84.58, db=84.58, Lipid ID=LMFA08040002, METLIN ID=36738 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anandamide (20:2, n-6) +1.1666154","Ionization mode":"+","Mass":"351.314","Retention Time":"1.1666154","Score":"84.58","KEGG ID":"","MS1 Composite Spectrum":"(374.2998, 1010.24)(352.3211, 22559.62)(353.324, 5476.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H41 N O2","Frequency":"26","HMP ID":"","LMP ID":"LMFA08040002"},{"Metabolite":"Betaine +6.535154","Annotations":"Betaine [ C5 H12 N O2, overall=99.90, db=99.90, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ]","CAS Number":"107-43-7","ChEBI ID":"","Compound Name":"Betaine +6.535154","Ionization mode":"+","Mass":"117.079","Retention Time":"6.535154","Score":"99.9","KEGG ID":"C00719","MS1 Composite Spectrum":"(140.0687, 3958.06)(141.0665, 1112.28)(118.0863, 640687.44)(119.0895, 40706.97)(120.0909, 4387.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O2","Frequency":"26","HMP ID":"HMDB00043","LMP ID":""},{"Metabolite":"Bisacodyl diphenol","Annotations":"Bisacodyl diphenol [ C18 H15 N O2, overall=52.93, db=52.93, CAS ID=603-41-8, METLIN ID=1349 ]","CAS Number":"603-41-8","ChEBI ID":"","Compound Name":"Bisacodyl diphenol","Ionization mode":"+","Mass":"277.1069","Retention Time":"2.087231","Score":"52.93","KEGG ID":"","MS1 Composite Spectrum":"(278.1139, 5856.03)(279.1126, 1247.23)(280.105, 823.99)(295.1403, 13932.68)(296.1437, 2489.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 N O2","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H34 N3 S2","Annotations":"[ C14 H34 N3 S2, overall=38.72, db=0.00, mfg=77.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H34 N3 S2","Ionization mode":"+","Mass":"308.2195","Retention Time":"1.3944232","Score":"38.72","KEGG ID":"","MS1 Composite Spectrum":"(309.2261, 11457.52)(310.2296, 2159.13)(311.2218, 2523.92)(326.2531, 4279.9)(327.2572, 1213.1)(328.2549, 659.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H34 N3 S2","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H2 N2 O29 S2","Annotations":"[ C29 H2 N2 O29 S2, overall=37.46, db=0.00, mfg=74.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H2 N2 O29 S2","Ionization mode":"+","Mass":"905.8183","Retention Time":"5.694807","Score":"37.46","KEGG ID":"","MS1 Composite Spectrum":"(906.8251, 7951.01)(907.8272, 1502.84)(908.8292, 691.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H2 N2 O29 S2","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H34 N8 O3 S3","Annotations":"[ C33 H34 N8 O3 S3, overall=38.06, db=0.00, mfg=76.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H34 N8 O3 S3","Ionization mode":"+","Mass":"686.1941","Retention Time":"1.0205001","Score":"38.06","KEGG ID":"","MS1 Composite Spectrum":"(687.2002, 23354.51)(688.1956, 10813.54)(689.1937, 4829.29)(690.189, 1523.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H34 N8 O3 S3","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H34 N3 O3 S2","Annotations":"[ C43 H34 N3 O3 S2, overall=40.50, db=0.00, mfg=81.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H34 N3 O3 S2","Ionization mode":"+","Mass":"704.2051","Retention Time":"1.0262308","Score":"40.5","KEGG ID":"","MS1 Composite Spectrum":"(705.2127, 53049.54)(706.2106, 26894.19)(707.2073, 10258.28)(708.2077, 2393.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H34 N3 O3 S2","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H18 O4","Annotations":"[ C9 H18 O4, overall=23.64, db=0.00, mfg=47.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H18 O4","Ionization mode":"+","Mass":"190.121","Retention Time":"1.2601539","Score":"23.64","KEGG ID":"","MS1 Composite Spectrum":"(213.1091, 717.22)(191.1284, 9302.6)(192.1363, 1190.92)(193.1232, 4473.28)(208.1567, 10985.5)(398.2752, 637.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O4","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"Capsi-amide","Annotations":"Capsi-amide [ C17 H35 N O, overall=85.99, db=85.99, 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":"269.2721","Retention Time":"1.082923","Score":"85.99","KEGG ID":"C17515","MS1 Composite Spectrum":"(270.2796, 18316.01)(271.2829, 3418.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N O","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=98.70, db=98.70, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin","Ionization mode":"+","Mass":"219.1122","Retention Time":"5.3984222","Score":"98.7","KEGG ID":"C15545","MS1 Composite Spectrum":"(242.1012, 1154.94)(220.1197, 327459.03)(221.1226, 42258.96)(222.1254, 3442.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"decanamide","Annotations":"decanamide [ C10 H21 N O, overall=79.48, db=79.48, Lipid ID=LMFA08010005, METLIN ID=46554 ]","CAS Number":"","ChEBI ID":"","Compound Name":"decanamide","Ionization mode":"+","Mass":"171.1624","Retention Time":"1.2075384","Score":"79.48","KEGG ID":"","MS1 Composite Spectrum":"(194.1539, 821.72)(172.1697, 5949.0)(173.172, 976.03)(343.3314, 2008.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N O","Frequency":"26","HMP ID":"","LMP ID":"LMFA08010005"},{"Metabolite":"Diethylene glycol","Annotations":"Diethylene glycol [ C4 H10 O3, overall=68.86, db=68.86, 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":"106.0632","Retention Time":"1.5723462","Score":"68.86","KEGG ID":"C14689","MS1 Composite Spectrum":"(129.053, 3244.23)(107.0704, 8522.21)(108.0805, 1456.27)(124.0964, 9828.5)(125.0998, 1352.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"Gabapentin +1.3032693","Annotations":"Gabapentin [ C9 H17 N O2, overall=98.48, db=98.48, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ]","CAS Number":"60142-96-3","ChEBI ID":"","Compound Name":"Gabapentin +1.3032693","Ionization mode":"+","Mass":"171.1263","Retention Time":"1.3032693","Score":"98.48","KEGG ID":"C07018","MS1 Composite Spectrum":"(194.1177, 3377.84)(365.2382, 581.96)(172.1336, 71393.64)(173.137, 7337.69)(174.1412, 1174.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O2","Frequency":"26","HMP ID":"HMDB05015","LMP ID":""},{"Metabolite":"Gly Val Trp","Annotations":"Gly Val Trp [ C18 H24 N4 O4, overall=86.82, db=86.82, METLIN ID=15975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Val Trp","Ionization mode":"+","Mass":"377.2051","Retention Time":"1.0930384","Score":"86.82","KEGG ID":"","MS1 Composite Spectrum":"(378.2123, 19634.58)(379.2149, 4407.12)(380.2238, 1384.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O4","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"Remikiren +4.86423","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=88.80, db=88.80, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren +4.86423","Ionization mode":"+","Mass":"647.3726","Retention Time":"4.86423","Score":"88.8","KEGG ID":"C07465","MS1 Composite Spectrum":"(648.3798, 93448.35)(649.383, 29049.27)(650.3852, 7190.35)(651.3876, 1333.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"Spectinomycin adenylate","Annotations":"Spectinomycin adenylate [ C24 H36 N7 O13 P, overall=48.03, db=48.03, CAS ID=27544-31-6, KEGG ID=C03580, METLIN ID=2477 ]","CAS Number":"27544-31-6","ChEBI ID":"","Compound Name":"Spectinomycin adenylate","Ionization mode":"+","Mass":"683.1958","Retention Time":"1.0197694","Score":"48.03","KEGG ID":"C03580","MS1 Composite Spectrum":"(684.2028, 71160.88)(685.2039, 44951.57)(686.1977, 45355.62)(687.1959, 22271.09)(688.1905, 13499.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 N7 O13 P","Frequency":"26","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=76.11, db=76.11, 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":"455.3611","Retention Time":"1.0772797","Score":"76.11","KEGG ID":"","MS1 Composite Spectrum":"(456.368, 8818.94)(457.3706, 3240.94)(458.3688, 1239.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H46 O5","Frequency":"25","HMP ID":"","LMP ID":"LMST01010213"},{"Metabolite":"2-Pentacosenoic acid, 2,4-dimethyl-","Annotations":"2-Pentacosenoic acid, 2,4-dimethyl- [ C27 H52 O2, overall=85.37, db=85.37, Lipid ID=LMFA01020256, METLIN ID=73692 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Pentacosenoic acid, 2,4-dimethyl-","Ionization mode":"+","Mass":"430.377","Retention Time":"1.14196","Score":"85.37","KEGG ID":"","MS1 Composite Spectrum":"(431.384, 36252.12)(432.3872, 8894.21)(433.3887, 1583.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H52 O2","Frequency":"25","HMP ID":"","LMP ID":"LMFA01020256"},{"Metabolite":"4-Heptyloxyphenol +1.1393203","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=83.66, db=83.66, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +1.1393203","Ionization mode":"+","Mass":"208.147","Retention Time":"1.1393203","Score":"83.66","KEGG ID":"C14236","MS1 Composite Spectrum":"(209.1541, 22353.63)(210.1571, 4409.28)(226.181, 281478.38)(227.1845, 42259.87)(434.3252, 649.74)(417.3036, 899.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Bifenazate","Annotations":"Bifenazate [ C17 H20 N2 O3, overall=98.96, db=98.96, CAS ID=149877-41-8, KEGG ID=C18589, METLIN ID=72390 ]","CAS Number":"149877-41-8","ChEBI ID":"","Compound Name":"Bifenazate","Ionization mode":"+","Mass":"300.1477","Retention Time":"1.13776","Score":"98.96","KEGG ID":"C18589","MS1 Composite Spectrum":"(323.1385, 1793.64)(301.155, 119818.46)(302.1584, 23336.85)(303.1628, 3554.05)(318.184, 975.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O3","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H24 N8 O S","Annotations":"[ C10 H24 N8 O S, overall=37.77, db=0.00, mfg=75.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H24 N8 O S","Ionization mode":"+","Mass":"304.1787","Retention Time":"1.4271998","Score":"37.77","KEGG ID":"","MS1 Composite Spectrum":"(327.1685, 7843.04)(328.1739, 1868.57)(631.346, 1508.19)(305.1853, 2427.52)(306.1893, 1076.72)(307.1903, 1113.79)(609.3635, 5117.17)(610.3682, 1901.57)(611.3763, 1024.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H24 N8 O S","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H38 O3","Annotations":"[ C18 H38 O3, overall=31.86, db=0.00, mfg=63.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H38 O3","Ionization mode":"+","Mass":"302.2815","Retention Time":"1.11532","Score":"31.86","KEGG ID":"","MS1 Composite Spectrum":"(325.2724, 1445.52)(303.2892, 2879.37)(304.2866, 1592.5)(320.3158, 4375.75)(321.3168, 1360.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 O3","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H58 N23 O2","Annotations":"[ C26 H58 N23 O2, overall=36.35, db=0.00, mfg=72.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H58 N23 O2","Ionization mode":"+","Mass":"724.5134","Retention Time":"5.1199203","Score":"36.35","KEGG ID":"","MS1 Composite Spectrum":"(725.5218, 3512.84)(726.5235, 1513.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H58 N23 O2","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 O3","Annotations":"[ C8 H4 O3, overall=42.90, db=0.00, mfg=85.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 O3","Ionization mode":"+","Mass":"148.0162","Retention Time":"1.05668","Score":"42.9","KEGG ID":"","MS1 Composite Spectrum":"(149.0236, 45323.98)(150.0276, 4454.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 O3","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H12 N","Annotations":"[ C9 H12 N, overall=35.97, db=0.00, mfg=71.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H12 N","Ionization mode":"+","Mass":"134.0943","Retention Time":"1.40116","Score":"35.97","KEGG ID":"","MS1 Composite Spectrum":"(157.0838, 3910.61)(158.0843, 1265.43)(135.103, 7563.44)(136.1118, 1074.02)(152.128, 3541.67)(153.1296, 817.85)(154.1231, 1529.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Dipropetryn","Annotations":"Dipropetryn [ C11 H21 N5 S, overall=75.17, db=75.17, CAS ID=4147-51-7, KEGG ID=C19101, METLIN ID=72843 ]","CAS Number":"4147-51-7","ChEBI ID":"","Compound Name":"Dipropetryn","Ionization mode":"+","Mass":"255.1496","Retention Time":"1.5713598","Score":"75.17","KEGG ID":"C19101","MS1 Composite Spectrum":"(278.1382, 777.41)(256.1568, 83542.48)(257.1604, 8506.21)(258.1626, 2362.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N5 S","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine","Annotations":"Fluvoxamine [ C15 H21 F3 N2 O2, overall=43.02, db=43.02, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ]","CAS Number":"54739-18-3","ChEBI ID":"","Compound Name":"Fluvoxamine","Ionization mode":"+","Mass":"318.1581","Retention Time":"1.99712","Score":"43.02","KEGG ID":"C07571","MS1 Composite Spectrum":"(341.1483, 3016.94)(342.1483, 743.56)(343.1562, 572.42)(659.3048, 14040.26)(660.3081, 5623.93)(661.3175, 2349.3)(662.326, 484.07)(319.1652, 19766.93)(320.1689, 3841.82)(321.1715, 1177.84)(637.3232, 60477.8)(638.3259, 24505.39)(639.3328, 9776.14)(640.3383, 2493.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 F3 N2 O2","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Halaminol A","Annotations":"Halaminol A [ C14 H29 N O, overall=68.54, db=68.54, Lipid ID=LMSP01080034, METLIN ID=53934 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Halaminol A","Ionization mode":"+","Mass":"227.2245","Retention Time":"1.1514","Score":"68.54","KEGG ID":"","MS1 Composite Spectrum":"(228.23, 10355.89)(229.2333, 1887.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O","Frequency":"25","HMP ID":"","LMP ID":"LMSP01080034"},{"Metabolite":"Isocarbamid","Annotations":"Isocarbamid [ C8 H15 N3 O2, overall=96.03, db=96.03, CAS ID=30979-48-7, KEGG ID=C19047, METLIN ID=72796 ]","CAS Number":"30979-48-7","ChEBI ID":"","Compound Name":"Isocarbamid","Ionization mode":"+","Mass":"185.1167","Retention Time":"4.391879","Score":"96.03","KEGG ID":"C19047","MS1 Composite Spectrum":"(186.1241, 21967.48)(187.1271, 2616.98)(188.1281, 723.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N3 O2","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"L-Histidinol","Annotations":"L-Histidinol [ C6 H11 N3 O, overall=97.48, db=97.48, CAS ID=, KEGG ID=C00860, METLIN ID=63491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Histidinol","Ionization mode":"+","Mass":"141.0902","Retention Time":"3.7930388","Score":"97.48","KEGG ID":"C00860","MS1 Composite Spectrum":"(164.0811, 2667.16)(142.0979, 405759.47)(143.1013, 32107.25)(144.1028, 2151.01)(283.1873, 3000.26)(284.1877, 767.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-glycine","Annotations":"L-prolyl-L-glycine [ C7 H12 N2 O3, overall=99.32, db=99.32, METLIN ID=62025, HMP ID=HMDB11178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-glycine","Ionization mode":"+","Mass":"172.0848","Retention Time":"6.0787206","Score":"99.32","KEGG ID":"","MS1 Composite Spectrum":"(195.0754, 639.26)(173.0923, 321961.66)(174.0955, 25544.6)(175.0981, 3274.94)(190.1215, 1655.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O3","Frequency":"25","HMP ID":"HMDB11178","LMP ID":""},{"Metabolite":"Mesobilirubinogen +5.965881","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=82.01, db=82.01, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +5.965881","Ionization mode":"+","Mass":"592.3256","Retention Time":"5.965881","Score":"82.01","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.314, 9311.47)(616.3178, 3544.26)(617.3263, 1449.73)(593.3326, 168199.17)(594.3358, 58764.95)(595.3451, 24529.64)(596.3501, 6534.58)(597.3551, 1180.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"25","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Triphenylphosphine oxide","Annotations":"Triphenylphosphine oxide [ C18 H15 O P, overall=90.20, db=90.20, CAS ID=791-28-6, METLIN ID=64889 ]","CAS Number":"791-28-6","ChEBI ID":"","Compound Name":"Triphenylphosphine oxide","Ionization mode":"+","Mass":"278.0866","Retention Time":"1.2986","Score":"90.2","KEGG ID":"","MS1 Composite Spectrum":"(279.0935, 16500.25)(280.0986, 3105.47)(281.0956, 827.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 O P","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Ursodeoxycholic acid 3-sulfate","Annotations":"Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=60.05, db=60.05, Lipid ID=LMST05020033, METLIN ID=57983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ursodeoxycholic acid 3-sulfate","Ionization mode":"+","Mass":"489.2784","Retention Time":"6.48096","Score":"60.05","KEGG ID":"","MS1 Composite Spectrum":"(490.2852, 5611.67)(491.2896, 1178.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"25","HMP ID":"","LMP ID":"LMST05020033"},{"Metabolite":"Victorin C","Annotations":"Victorin C [ C31 H45 Cl3 N6 O13, overall=47.44, db=47.44, CAS ID=100822-41-1, KEGG ID=C08443, METLIN ID=66980 ]","CAS Number":"100822-41-1","ChEBI ID":"","Compound Name":"Victorin C","Ionization mode":"+","Mass":"831.2331","Retention Time":"1.01836","Score":"47.44","KEGG ID":"C08443","MS1 Composite Spectrum":"(832.2404, 42568.59)(833.2414, 34763.56)(834.2388, 32579.25)(835.2383, 17395.9)(836.2344, 8995.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H45 Cl3 N6 O13","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,6-Trimethylacetophenone imine","Annotations":"2,4,6-Trimethylacetophenone imine [ C11 H15 N, overall=67.69, db=67.69, 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":"161.1222","Retention Time":"5.1651664","Score":"67.69","KEGG ID":"","MS1 Composite Spectrum":"(162.1296, 10555.72)(163.1312, 1365.75)(164.1295, 719.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methylamino-1,2-propandiol","Annotations":"3-Methylamino-1,2-propandiol [ C4 H11 N O2, overall=85.86, db=85.86, 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":"105.0789","Retention Time":"5.9374175","Score":"85.86","KEGG ID":"","MS1 Composite Spectrum":"(128.0699, 2247.71)(106.0861, 19640.65)(107.0894, 1385.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O2","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"7(Z)-Pentacosene","Annotations":"7(Z)-Pentacosene [ C25 H50, overall=83.79, db=83.79, CAS ID=63623-49-4, METLIN ID=64892 ]","CAS Number":"63623-49-4","ChEBI ID":"","Compound Name":"7(Z)-Pentacosene","Ionization mode":"+","Mass":"367.4176","Retention Time":"3.9925416","Score":"83.79","KEGG ID":"","MS1 Composite Spectrum":"(368.4248, 17810.55)(369.428, 4930.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Azafenidin","Annotations":"Azafenidin [ C15 H13 Cl2 N3 O2, overall=48.98, db=48.98, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ]","CAS Number":"68049-83-2","ChEBI ID":"","Compound Name":"Azafenidin","Ionization mode":"+","Mass":"354.0625","Retention Time":"1.0392083","Score":"48.98","KEGG ID":"C10895","MS1 Composite Spectrum":"(355.07, 21413.34)(356.0709, 6840.8)(357.0683, 4753.98)(358.066, 1112.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 Cl2 N3 O2","Frequency":"24","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=96.40, db=96.40, 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":"407.1579","Retention Time":"1.3909167","Score":"96.4","KEGG ID":"","MS1 Composite Spectrum":"(408.1652, 24352.77)(409.1697, 5742.41)(410.1729, 1497.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H28 N4 S","Annotations":"[ C11 H28 N4 S, overall=23.15, db=0.00, mfg=46.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H28 N4 S","Ionization mode":"+","Mass":"248.1995","Retention Time":"1.1635417","Score":"23.15","KEGG ID":"","MS1 Composite Spectrum":"(271.1921, 1132.03)(249.2065, 9364.86)(250.2056, 3053.55)(251.2025, 894.88)(266.2371, 2035.05)(267.2319, 924.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H28 N4 S","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H31 N","Annotations":"[ C25 H31 N, overall=40.81, db=0.00, mfg=81.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H31 N","Ionization mode":"+","Mass":"345.2456","Retention Time":"3.9895833","Score":"40.81","KEGG ID":"","MS1 Composite Spectrum":"(346.2528, 4994.38)(347.256, 1545.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H31 N","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H26 N12 S2","Annotations":"[ C31 H26 N12 S2, overall=45.10, db=0.00, mfg=90.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H26 N12 S2","Ionization mode":"+","Mass":"630.1865","Retention Time":"1.0317916","Score":"45.1","KEGG ID":"","MS1 Composite Spectrum":"(631.1937, 44006.11)(632.192, 17892.55)(633.1911, 6535.74)(634.1884, 2018.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H26 N12 S2","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H35 Cl2 N14 O S","Annotations":"[ C34 H35 Cl2 N14 O S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H35 Cl2 N14 O S","Ionization mode":"+","Mass":"757.2143","Retention Time":"1.0186666","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(758.2216, 46429.36)(759.2226, 33848.07)(760.2079, 69729.7)(761.2069, 48161.65)(762.2024, 37843.07)(775.2554, 7155.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H35 Cl2 N14 O S","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H56 Cl N O4 S5","Annotations":"[ C48 H56 Cl N O4 S5, overall=45.80, db=0.00, mfg=91.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H56 Cl N O4 S5","Ionization mode":"+","Mass":"905.251","Retention Time":"1.0204166","Score":"45.8","KEGG ID":"","MS1 Composite Spectrum":"(906.2584, 7046.8)(907.2588, 4917.18)(908.257, 5488.04)(909.2575, 3057.75)(910.2537, 2128.87)(911.2514, 606.03)(923.2893, 799.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H56 Cl N O4 S5","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=48.70, db=48.70, 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":"230.1531","Retention Time":"1.2597083","Score":"48.7","KEGG ID":"C19143","MS1 Composite Spectrum":"(253.1426, 1037.51)(231.1614, 5762.05)(232.159, 2499.62)(233.1578, 2084.64)(248.1826, 688.89)(461.3226, 1005.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Fibrin","Annotations":"Fibrin [ C5 H11 N3 O2, overall=93.52, db=93.52, CAS ID=9001-31-4, KEGG ID=C00290, METLIN ID=65513 ]","CAS Number":"9001-31-4","ChEBI ID":"","Compound Name":"Fibrin","Ionization mode":"+","Mass":"145.0852","Retention Time":"6.3200417","Score":"93.52","KEGG ID":"C00290","MS1 Composite Spectrum":"(168.0746, 1084.84)(146.0917, 55345.29)(147.0929, 2962.5)(148.0969, 1365.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N3 O2","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Gln Ile","Annotations":"Gln Gln Ile [ C16 H29 N5 O6, overall=74.93, db=74.93, METLIN ID=20614 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Gln Ile","Ionization mode":"+","Mass":"387.2092","Retention Time":"1.57175","Score":"74.93","KEGG ID":"","MS1 Composite Spectrum":"(410.1997, 979.61)(388.2161, 15219.79)(389.2189, 2555.28)(390.2179, 762.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N5 O6","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Hemigossypol","Annotations":"Hemigossypol [ C15 H16 O4, overall=86.70, db=86.70, KEGG ID=C09680, METLIN ID=41202 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hemigossypol","Ionization mode":"+","Mass":"260.105","Retention Time":"1.5712916","Score":"86.7","KEGG ID":"C09680","MS1 Composite Spectrum":"(261.1122, 31431.13)(262.1154, 2949.55)(263.1155, 1073.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O4","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Lauryl hydrogen sulfate","Annotations":"Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=89.25, db=89.25, 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":"283.1806","Retention Time":"1.5720416","Score":"89.25","KEGG ID":"C11166","MS1 Composite Spectrum":"(284.1879, 22431.13)(285.191, 3235.1)(286.1974, 1034.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O4 S","Frequency":"24","HMP ID":"HMDB05004","LMP ID":""},{"Metabolite":"N?-Acetyl-L-arginine","Annotations":"N?-Acetyl-L-arginine [ C8 H16 N4 O3, overall=63.98, db=63.98, 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":"216.1223","Retention Time":"7.549625","Score":"63.98","KEGG ID":"","MS1 Composite Spectrum":"(217.1298, 13123.91)(218.1384, 2024.78)(219.1375, 1108.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N4 O3","Frequency":"24","HMP ID":"HMDB04620","LMP ID":""},{"Metabolite":"Oleoyl Ethyl Amide","Annotations":"Oleoyl Ethyl Amide [ C20 H39 N O, overall=82.19, db=82.19, CAS ID=85075-82-7, METLIN ID=44905 ]","CAS Number":"85075-82-7","ChEBI ID":"","Compound Name":"Oleoyl Ethyl Amide","Ionization mode":"+","Mass":"309.3032","Retention Time":"1.1257917","Score":"82.19","KEGG ID":"","MS1 Composite Spectrum":"(310.3105, 14405.62)(311.3132, 3751.1)(619.6148, 1058.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H39 N O","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +8.457042","Annotations":"Piperidine [ C5 H11 N, overall=87.79, db=87.79, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +8.457042","Ionization mode":"+","Mass":"85.089","Retention Time":"8.457042","Score":"87.79","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0965, 279592.78)(87.0997, 21314.8)(103.1229, 312209.78)(104.1261, 19242.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Stearidonic Acid methyl ester","Annotations":"Stearidonic Acid methyl ester [ C19 H30 O2, overall=79.22, db=79.22, METLIN ID=44892 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Stearidonic Acid methyl ester","Ionization mode":"+","Mass":"290.2246","Retention Time":"1.0822083","Score":"79.22","KEGG ID":"","MS1 Composite Spectrum":"(313.2169, 1926.16)(291.2317, 11999.33)(292.2353, 3194.13)(308.2591, 2866.63)(309.2707, 623.58)(310.2614, 777.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O2","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Tromethamine","Annotations":"Tromethamine [ C4 H11 N O3, overall=86.92, db=86.92, CAS ID=, KEGG ID=C07182, METLIN ID=43366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tromethamine","Ionization mode":"+","Mass":"121.0736","Retention Time":"6.0655007","Score":"86.92","KEGG ID":"C07182","MS1 Composite Spectrum":"(122.0809, 29296.44)(123.0863, 1789.65)(124.0832, 1486.97)(260.1835, 596.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O3","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-cyanoalanine","Annotations":"?-Glutamyl-?-cyanoalanine [ C9 H13 N3 O5, overall=63.61, db=63.61, CAS ID=, KEGG ID=C05711, METLIN ID=63617 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-cyanoalanine","Ionization mode":"+","Mass":"243.0859","Retention Time":"4.04313","Score":"63.61","KEGG ID":"C05711","MS1 Composite Spectrum":"(266.0757, 3122.03)(244.0935, 4014.71)(245.0964, 528.14)(246.091, 724.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O5","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"14-Fluoro-11Z-tetradecenyl acetate +1.0993912","Annotations":"14-Fluoro-11Z-tetradecenyl acetate [ C16 H29 F O2, overall=64.31, db=64.31, Lipid ID=LMFA05000378, METLIN ID=46329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"14-Fluoro-11Z-tetradecenyl acetate +1.0993912","Ionization mode":"+","Mass":"294.1977","Retention Time":"1.0993912","Score":"64.31","KEGG ID":"","MS1 Composite Spectrum":"(295.2045, 11926.75)(296.2107, 1848.25)(297.2064, 1583.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 F O2","Frequency":"23","HMP ID":"","LMP ID":"LMFA05000378"},{"Metabolite":"4-(Trimethylammonio)but-2-enoate","Annotations":"4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=99.55, db=99.55, KEGG ID=C04114, METLIN ID=66118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Trimethylammonio)but-2-enoate","Ionization mode":"+","Mass":"143.0947","Retention Time":"6.9793043","Score":"99.55","KEGG ID":"C04114","MS1 Composite Spectrum":"(166.0856, 1080.91)(144.1021, 256631.42)(145.1052, 20931.54)(146.115, 1057.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O2","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"4-Fluoroaniline","Annotations":"4-Fluoroaniline [ C6 H6 F N, overall=77.42, db=77.42, CAS ID=371-40-4, KEGG ID=C11014, METLIN ID=68773 ]","CAS Number":"371-40-4","ChEBI ID":"","Compound Name":"4-Fluoroaniline","Ionization mode":"+","Mass":"111.0492","Retention Time":"1.571565","Score":"77.42","KEGG ID":"C11014","MS1 Composite Spectrum":"(245.0885, 1145.69)(112.0565, 36875.21)(113.0619, 2441.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 F N","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylthioheptanaldoxime","Annotations":"7-Methylthioheptanaldoxime [ C8 H17 N O S, overall=72.39, db=72.39, CAS ID=, KEGG ID=C17249, METLIN ID=64517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Methylthioheptanaldoxime","Ionization mode":"+","Mass":"175.102","Retention Time":"1.6636958","Score":"72.39","KEGG ID":"C17249","MS1 Composite Spectrum":"(198.088, 1606.03)(176.1094, 16220.34)(177.1113, 1536.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O S","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"8-methylcaffeine","Annotations":"8-methylcaffeine [ C9 H12 N4 O2, overall=78.26, db=78.26, CAS ID=832-66-6, METLIN ID=84980 ]","CAS Number":"832-66-6","ChEBI ID":"","Compound Name":"8-methylcaffeine","Ionization mode":"+","Mass":"208.0951","Retention Time":"6.060043","Score":"78.26","KEGG ID":"","MS1 Composite Spectrum":"(231.084, 10976.53)(232.0879, 1478.28)(209.1022, 3247.67)(210.1152, 770.71)(211.1082, 915.65)(226.1295, 1700.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N4 O2","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Atorvastatin Metabolite(meta)","Annotations":"Atorvastatin Metabolite(meta) [ C33 H35 F N2 O4, overall=82.14, db=82.14, CAS ID=, METLIN ID=1151 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Atorvastatin Metabolite(meta)","Ionization mode":"+","Mass":"542.2575","Retention Time":"1.3374346","Score":"82.14","KEGG ID":"","MS1 Composite Spectrum":"(543.2658, 3709.28)(544.269, 1869.72)(545.2702, 640.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H35 F N2 O4","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H31 N O2 S2","Annotations":"[ C16 H31 N O2 S2, overall=42.97, db=0.00, mfg=85.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H31 N O2 S2","Ionization mode":"+","Mass":"333.1793","Retention Time":"1.1182609","Score":"42.97","KEGG ID":"","MS1 Composite Spectrum":"(334.1862, 16589.74)(335.1898, 2841.86)(336.1985, 1298.49)(351.2147, 623.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 N O2 S2","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O4 +1.9560437","Annotations":"[ C17 H24 N2 O4, overall=49.65, db=0.00, mfg=99.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O4 +1.9560437","Ionization mode":"+","Mass":"320.1733","Retention Time":"1.9560437","Score":"49.65","KEGG ID":"","MS1 Composite Spectrum":"(343.1626, 4855.64)(344.1667, 1445.72)(663.3355, 1739.45)(664.3388, 1032.1)(321.1809, 56105.32)(322.1841, 10987.68)(323.1909, 1339.16)(641.354, 7830.0)(642.3571, 2972.53)(643.3381, 968.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O4","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H35 N15 O3","Annotations":"[ C20 H35 N15 O3, overall=41.13, db=0.00, mfg=82.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H35 N15 O3","Ionization mode":"+","Mass":"533.3041","Retention Time":"6.5641747","Score":"41.13","KEGG ID":"","MS1 Composite Spectrum":"(534.3118, 5065.44)(535.315, 1307.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H35 N15 O3","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H49 N O13 +4.2517824","Annotations":"[ C24 H49 N O13, overall=49.86, db=0.00, mfg=99.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H49 N O13 +4.2517824","Ionization mode":"+","Mass":"559.3202","Retention Time":"4.2517824","Score":"49.86","KEGG ID":"","MS1 Composite Spectrum":"(560.3276, 82714.62)(561.3306, 22046.43)(562.3329, 4929.62)(563.3355, 430.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H49 N O13","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H2 N2 O27 S2","Annotations":"[ C26 H2 N2 O27 S2, overall=33.91, db=0.00, mfg=67.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H2 N2 O27 S2","Ionization mode":"+","Mass":"837.8307","Retention Time":"5.6869574","Score":"33.91","KEGG ID":"","MS1 Composite Spectrum":"(838.8382, 10102.37)(839.842, 1740.11)(840.8432, 641.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H2 N2 O27 S2","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H53 N O S2","Annotations":"[ C27 H53 N O S2, overall=46.52, db=0.00, mfg=93.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H53 N O S2","Ionization mode":"+","Mass":"471.3566","Retention Time":"1.1298696","Score":"46.52","KEGG ID":"","MS1 Composite Spectrum":"(494.3502, 910.29)(472.3639, 5955.22)(473.3663, 2138.37)(474.3623, 952.0)(489.3947, 715.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H53 N O S2","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"CB-13","Annotations":"CB-13 [ C26 H24 O2, overall=71.84, db=71.84, CAS ID=432047-72-8, METLIN ID=64701 ]","CAS Number":"432047-72-8","ChEBI ID":"","Compound Name":"CB-13","Ionization mode":"+","Mass":"368.1776","Retention Time":"1.1063912","Score":"71.84","KEGG ID":"","MS1 Composite Spectrum":"(369.1828, 4256.06)(370.188, 1140.41)(386.2119, 5325.9)(387.2154, 1919.29)(388.2135, 984.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H24 O2","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydroandrosterone","Annotations":"Dehydroandrosterone [ C19 H28 O2, overall=76.60, db=76.60, Lipid ID=LMST02020103, METLIN ID=57833 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydroandrosterone","Ionization mode":"+","Mass":"266.2241","Retention Time":"1.1125219","Score":"76.6","KEGG ID":"","MS1 Composite Spectrum":"(289.2164, 9914.52)(290.2184, 2646.21)(267.231, 5190.95)(268.2291, 1648.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O2","Frequency":"23","HMP ID":"","LMP ID":"LMST02020103"},{"Metabolite":"His Pro","Annotations":"His Pro [ C11 H16 N4 O3, overall=62.45, db=62.45, METLIN ID=23935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro","Ionization mode":"+","Mass":"252.1213","Retention Time":"6.066174","Score":"62.45","KEGG ID":"","MS1 Composite Spectrum":"(275.1106, 6911.03)(276.1158, 1685.54)(253.1296, 3825.36)(254.1367, 987.56)(270.1551, 4348.42)(271.1631, 746.29)(272.1625, 879.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Hymenoflorin","Annotations":"Hymenoflorin [ C15 H20 O5, overall=83.05, db=83.05, CAS ID=51292-63-8, KEGG ID=C09480, METLIN ID=67734 ]","CAS Number":"51292-63-8","ChEBI ID":"","Compound Name":"Hymenoflorin","Ionization mode":"+","Mass":"280.1318","Retention Time":"1.1311305","Score":"83.05","KEGG ID":"C09480","MS1 Composite Spectrum":"(281.1386, 7202.17)(282.1413, 1397.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O5","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Isoguanosine","Annotations":"Isoguanosine [ C10 H13 N5 O5, overall=93.44, db=93.44, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ]","CAS Number":"1818-71-9","ChEBI ID":"","Compound Name":"Isoguanosine","Ionization mode":"+","Mass":"283.0917","Retention Time":"3.8657823","Score":"93.44","KEGG ID":"C08432","MS1 Composite Spectrum":"(306.0806, 8098.76)(307.0849, 1175.76)(284.0989, 23594.58)(285.1031, 3045.46)(286.1103, 682.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O5","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilinogen","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=99.68, db=99.68, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen","Ionization mode":"+","Mass":"596.357","Retention Time":"1.5166954","Score":"99.68","KEGG ID":"C05789","MS1 Composite Spectrum":"(619.3462, 19397.19)(620.3502, 8166.05)(621.353, 2201.25)(597.365, 537507.2)(598.3682, 199344.14)(599.3709, 40753.55)(600.3738, 6719.2)(601.3778, 708.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Met","Annotations":"Lys Lys Met [ C17 H35 N5 O4 S, overall=63.97, db=63.97, METLIN ID=20748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Met","Ionization mode":"+","Mass":"422.268","Retention Time":"5.8030434","Score":"63.97","KEGG ID":"","MS1 Composite Spectrum":"(423.2749, 25932.92)(424.2795, 3079.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N5 O4 S","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Mephenesin","Annotations":"Mephenesin [ C10 H14 O3, overall=77.68, db=77.68, CAS ID=59-47-2, METLIN ID=43479 ]","CAS Number":"59-47-2","ChEBI ID":"","Compound Name":"Mephenesin","Ionization mode":"+","Mass":"182.0945","Retention Time":"1.2072176","Score":"77.68","KEGG ID":"","MS1 Composite Spectrum":"(183.1015, 11846.15)(184.1052, 2051.75)(365.1913, 804.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O3","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Obtusilic acid","Annotations":"Obtusilic acid [ C10 H18 O2, overall=84.47, db=84.47, Lipid ID=LMFA01030031, METLIN ID=34721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Obtusilic acid","Ionization mode":"+","Mass":"170.1308","Retention Time":"1.5574783","Score":"84.47","KEGG ID":"","MS1 Composite Spectrum":"(171.138, 15565.9)(172.1402, 1889.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O2","Frequency":"23","HMP ID":"","LMP ID":"LMFA01030031"},{"Metabolite":"Octanoic acid, 3-amino-, (1)-","Annotations":"Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=85.49, db=85.49, Lipid ID=LMFA01100020, METLIN ID=74873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Octanoic acid, 3-amino-, (1)-","Ionization mode":"+","Mass":"159.1258","Retention Time":"6.3566084","Score":"85.49","KEGG ID":"","MS1 Composite Spectrum":"(160.1331, 47583.46)(161.1362, 4849.09)(162.1277, 2056.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O2","Frequency":"23","HMP ID":"","LMP ID":"LMFA01100020"},{"Metabolite":"PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C43 H73 O10 P, overall=72.36, db=72.36, Lipid ID=LMGP04010160, METLIN ID=78985 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"780.4992","Retention Time":"1.1107826","Score":"72.36","KEGG ID":"","MS1 Composite Spectrum":"(781.5066, 1607.92)(782.5285, 1396.65)(798.5334, 3723.87)(799.5356, 1759.82)(800.5392, 663.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H73 O10 P","Frequency":"23","HMP ID":"","LMP ID":"LMGP04010160"},{"Metabolite":"Secnidazole +6.6741304","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=89.41, db=89.41, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole +6.6741304","Ionization mode":"+","Mass":"185.0801","Retention Time":"6.6741304","Score":"89.41","KEGG ID":"","MS1 Composite Spectrum":"(208.0699, 3887.31)(186.0873, 28972.64)(187.0932, 3008.72)(188.0915, 756.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=22.57, db=22.57, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid","Ionization mode":"+","Mass":"240.1729","Retention Time":"1.239","Score":"22.57","KEGG ID":"","MS1 Composite Spectrum":"(263.1638, 916.54)(503.3348, 1863.22)(504.3385, 805.46)(241.1809, 4385.96)(242.1803, 2068.0)(243.1748, 2690.19)(258.2048, 745.02)(498.3829, 938.65)(481.3507, 1392.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"22","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"10-Deacetyl-2-debenzoylbaccatin III","Annotations":"10-Deacetyl-2-debenzoylbaccatin III [ C22 H32 O9, overall=43.17, db=43.17, CAS ID=, KEGG ID=C11899, METLIN ID=64018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Deacetyl-2-debenzoylbaccatin III","Ionization mode":"+","Mass":"440.2015","Retention Time":"1.1443635","Score":"43.17","KEGG ID":"C11899","MS1 Composite Spectrum":"(441.2084, 4217.43)(442.2115, 1235.06)(458.2349, 6485.38)(459.2362, 2093.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O9","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"2-(Octylthio)ethanol","Annotations":"2-(Octylthio)ethanol [ C10 H22 O S, overall=21.14, db=21.14, CAS ID=3547-33-9, KEGG ID=C18863, METLIN ID=72625 ]","CAS Number":"3547-33-9","ChEBI ID":"","Compound Name":"2-(Octylthio)ethanol","Ionization mode":"+","Mass":"190.1363","Retention Time":"1.1398638","Score":"21.14","KEGG ID":"C18863","MS1 Composite Spectrum":"(191.1435, 11235.13)(208.1702, 35140.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H22 O S","Frequency":"22","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=84.61, db=84.61, Lipid ID=LMSP01080031, METLIN ID=53931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-14,16-dimethyloctadecan-3-ol","Ionization mode":"+","Mass":"313.3345","Retention Time":"4.0193186","Score":"84.61","KEGG ID":"","MS1 Composite Spectrum":"(314.3415, 5405.64)(315.3453, 1301.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H43 N O","Frequency":"22","HMP ID":"","LMP ID":"LMSP01080031"},{"Metabolite":"5-Hydroxydopamine","Annotations":"5-Hydroxydopamine [ C8 H11 N O3, overall=86.89, db=86.89, 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":"169.0742","Retention Time":"6.2821364","Score":"86.89","KEGG ID":"","MS1 Composite Spectrum":"(170.0815, 14107.86)(171.0845, 1397.86)(187.1078, 7943.52)(188.1123, 576.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O3","Frequency":"22","HMP ID":"HMDB04817","LMP ID":""},{"Metabolite":"5-Hydroxyectoine","Annotations":"5-Hydroxyectoine [ C6 H10 N2 O3, overall=97.23, db=97.23, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyectoine","Ionization mode":"+","Mass":"158.0692","Retention Time":"7.607454","Score":"97.23","KEGG ID":"C16432","MS1 Composite Spectrum":"(159.0761, 9968.37)(160.0827, 942.51)(176.1032, 31089.46)(177.1064, 2753.22)(178.11, 738.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O3","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"AGC","Annotations":"AGC [ C15 H25 N O3 S, overall=90.54, db=90.54, CAS ID=, METLIN ID=43439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"AGC","Ionization mode":"+","Mass":"299.1568","Retention Time":"1.5711815","Score":"90.54","KEGG ID":"","MS1 Composite Spectrum":"(300.164, 11134.64)(301.1674, 1549.82)(302.164, 686.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N O3 S","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H22 N4","Annotations":"[ C11 H22 N4, overall=33.79, db=0.00, mfg=67.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H22 N4","Ionization mode":"+","Mass":"210.1846","Retention Time":"9.107682","Score":"33.79","KEGG ID":"","MS1 Composite Spectrum":"(233.1724, 598.38)(211.192, 7359.25)(212.1928, 1667.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N4","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H32 N7 S","Annotations":"[ C12 H32 N7 S, overall=40.21, db=0.00, mfg=80.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H32 N7 S","Ionization mode":"+","Mass":"306.2422","Retention Time":"1.1735","Score":"40.21","KEGG ID":"","MS1 Composite Spectrum":"(329.2335, 1983.1)(330.2329, 1358.27)(307.248, 6979.85)(324.2772, 5863.48)(325.2777, 1469.02)(326.2747, 703.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H32 N7 S","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H36 N13 O5","Annotations":"[ C14 H36 N13 O5, overall=33.75, db=0.00, mfg=67.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H36 N13 O5","Ionization mode":"+","Mass":"466.2941","Retention Time":"6.1322737","Score":"33.75","KEGG ID":"","MS1 Composite Spectrum":"(467.3012, 16724.83)(468.3043, 2352.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H36 N13 O5","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O3","Annotations":"[ C17 H24 N2 O3, overall=49.75, db=0.00, mfg=99.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O3","Ionization mode":"+","Mass":"304.1786","Retention Time":"1.5438182","Score":"49.75","KEGG ID":"","MS1 Composite Spectrum":"(327.1681, 6538.22)(328.1731, 1443.45)(631.3461, 1461.14)(305.1861, 62422.19)(306.1892, 11610.25)(307.1944, 1366.19)(609.3632, 3739.77)(610.3671, 1488.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O3","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H52 N26 +4.9335904","Annotations":"[ C22 H52 N26, overall=38.75, db=0.00, mfg=77.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H52 N26 +4.9335904","Ionization mode":"+","Mass":"680.4869","Retention Time":"4.9335904","Score":"38.75","KEGG ID":"","MS1 Composite Spectrum":"(681.4942, 4508.07)(682.4976, 1605.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H52 N26","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N O S","Annotations":"[ C9 H21 N O S, overall=24.69, db=0.00, mfg=49.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N O S","Ionization mode":"+","Mass":"191.1319","Retention Time":"1.1625911","Score":"24.69","KEGG ID":"","MS1 Composite Spectrum":"(192.141, 17248.22)(193.1506, 4570.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N O S","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10598","Annotations":"CAY10598 [ C21 H29 N5 O2, overall=38.21, db=38.21, CAS ID=346673-06-1, METLIN ID=45515 ]","CAS Number":"346673-06-1","ChEBI ID":"","Compound Name":"CAY10598","Ionization mode":"+","Mass":"400.255","Retention Time":"5.658046","Score":"38.21","KEGG ID":"","MS1 Composite Spectrum":"(401.2623, 25819.09)(402.2651, 2789.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 N5 O2","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"Diallyl Sulfide","Annotations":"Diallyl Sulfide [ C6 H10 S, overall=63.43, db=63.43, CAS ID=592-88-1, KEGG ID=C08370, METLIN ID=44102 ]","CAS Number":"592-88-1","ChEBI ID":"","Compound Name":"Diallyl Sulfide","Ionization mode":"+","Mass":"114.0487","Retention Time":"1.5714091","Score":"63.43","KEGG ID":"C08370","MS1 Composite Spectrum":"(115.0559, 27267.95)(116.0599, 1453.04)(132.0797, 573.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 S","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"F4-Neuroprostane (7-series)","Annotations":"F4-Neuroprostane (7-series) [ C22 H34 O5, overall=60.13, db=60.13, KEGG ID=C13819, METLIN ID=69717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"F4-Neuroprostane (7-series)","Ionization mode":"+","Mass":"378.2416","Retention Time":"5.529363","Score":"60.13","KEGG ID":"C13819","MS1 Composite Spectrum":"(379.249, 31730.39)(380.2516, 3134.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 O5","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine +2.091909","Annotations":"Fluvoxamine [ C15 H21 F3 N2 O2, overall=80.26, db=80.26, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ]","CAS Number":"54739-18-3","ChEBI ID":"","Compound Name":"Fluvoxamine +2.091909","Ionization mode":"+","Mass":"318.1582","Retention Time":"2.091909","Score":"80.26","KEGG ID":"C07571","MS1 Composite Spectrum":"(341.1486, 1441.83)(342.1416, 865.72)(319.1655, 201951.39)(320.1687, 36062.65)(321.1715, 5343.13)(322.1749, 1554.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 F3 N2 O2","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Lys Ile","Annotations":"Gln Lys Ile [ C17 H33 N5 O5, overall=94.71, db=94.71, METLIN ID=19469 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Lys Ile","Ionization mode":"+","Mass":"387.2468","Retention Time":"3.6307273","Score":"94.71","KEGG ID":"","MS1 Composite Spectrum":"(388.254, 29920.83)(389.2571, 6411.99)(390.2608, 1135.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H33 N5 O5","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +5.992819","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=92.56, db=92.56, 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 +5.992819","Ionization mode":"+","Mass":"590.3102","Retention Time":"5.992819","Score":"92.56","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.2995, 8261.82)(614.3021, 3163.45)(615.3104, 1148.75)(591.3175, 191391.25)(592.3205, 69504.47)(593.3273, 22115.06)(594.333, 5448.33)(595.3408, 808.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"22","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Limonene-1,2-epoxide +1.141909","Annotations":"Limonene-1,2-epoxide [ C10 H16 O, overall=94.07, db=94.07, CAS ID=1195-92-2, KEGG ID=C07271, METLIN ID=41092 ]","CAS Number":"1195-92-2","ChEBI ID":"","Compound Name":"Limonene-1,2-epoxide +1.141909","Ionization mode":"+","Mass":"152.1203","Retention Time":"1.141909","Score":"94.07","KEGG ID":"C07271","MS1 Composite Spectrum":"(153.1276, 23569.08)(154.1303, 2672.93)(155.142, 554.59)(170.154, 4865.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269 +1.325591","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=82.33, db=82.33, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 +1.325591","Ionization mode":"+","Mass":"419.2207","Retention Time":"1.325591","Score":"82.33","KEGG ID":"","MS1 Composite Spectrum":"(442.2103, 1906.52)(420.2281, 17280.46)(421.2325, 6001.24)(422.241, 1555.99)(437.252, 1101.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"N-arachidonoyl alanine","Annotations":"N-arachidonoyl alanine [ C23 H37 N O3, overall=84.73, db=84.73, Lipid ID=LMFA08020153, METLIN ID=75534 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-arachidonoyl alanine","Ionization mode":"+","Mass":"375.2798","Retention Time":"1.1445","Score":"84.73","KEGG ID":"","MS1 Composite Spectrum":"(376.2862, 42163.46)(377.2903, 8357.85)(378.2907, 2029.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H37 N O3","Frequency":"22","HMP ID":"","LMP ID":"LMFA08020153"},{"Metabolite":"N-Nitrosodi-n-butylamine +5.868181","Annotations":"N-Nitrosodi-n-butylamine [ C8 H18 N2 O, overall=99.06, db=99.06, CAS ID=924-16-3, KEGG ID=C19277, METLIN ID=72995 ]","CAS Number":"924-16-3","ChEBI ID":"","Compound Name":"N-Nitrosodi-n-butylamine +5.868181","Ionization mode":"+","Mass":"158.142","Retention Time":"5.868181","Score":"99.06","KEGG ID":"C19277","MS1 Composite Spectrum":"(181.1313, 179862.8)(182.1344, 19685.12)(183.141, 1393.17)(339.2729, 15258.64)(340.2756, 3093.48)(159.1496, 414256.2)(160.1525, 39925.78)(161.1548, 2495.41)(317.2908, 2708.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N2 O","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"Palmitic amide","Annotations":"Palmitic amide [ C16 H33 N O, overall=83.74, db=83.74, 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":"255.2562","Retention Time":"1.1124545","Score":"83.74","KEGG ID":"","MS1 Composite Spectrum":"(256.2637, 14761.21)(257.2656, 2848.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N O","Frequency":"22","HMP ID":"HMDB12273","LMP ID":""},{"Metabolite":"Retinoyl CoA","Annotations":"Retinoyl CoA [ C41 H62 N7 O17 P3 S, overall=67.29, db=67.29, CAS ID=81295-48-9, METLIN ID=58434, HMP ID=HMDB06508 ]","CAS Number":"81295-48-9","ChEBI ID":"","Compound Name":"Retinoyl CoA","Ionization mode":"+","Mass":"1071.2994","Retention Time":"1.0067729","Score":"67.29","KEGG ID":"","MS1 Composite Spectrum":"(1072.3065, 23488.56)(1073.3069, 23151.81)(1074.3058, 23514.09)(1075.3052, 15731.75)(1076.3041, 9635.81)(1077.3007, 4829.73)(1078.2957, 2215.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H62 N7 O17 P3 S","Frequency":"22","HMP ID":"HMDB06508","LMP ID":""},{"Metabolite":"Syringolin A","Annotations":"Syringolin A [ C24 H39 N5 O6, overall=50.81, db=50.81, KEGG ID=C15701, METLIN ID=71033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Syringolin A","Ionization mode":"+","Mass":"510.32","Retention Time":"6.368228","Score":"50.81","KEGG ID":"C15701","MS1 Composite Spectrum":"(511.3273, 8802.85)(512.33, 1549.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N5 O6","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol","Annotations":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=72.20, db=72.20, KEGG ID=C04166, METLIN ID=66125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol","Ionization mode":"+","Mass":"224.1413","Retention Time":"1.1724287","Score":"72.2","KEGG ID":"C04166","MS1 Composite Spectrum":"(225.1489, 9305.79)(226.1515, 2124.77)(242.1793, 743.04)(466.3168, 970.75)(449.2894, 953.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=63.09, db=63.09, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide","Ionization mode":"+","Mass":"496.3403","Retention Time":"1.3236191","Score":"63.09","KEGG ID":"C19874","MS1 Composite Spectrum":"(519.3304, 2135.85)(520.3344, 1366.45)(497.3474, 8496.36)(498.3497, 3035.89)(499.3606, 2175.03)(514.3746, 603.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylbutyroylcarnitine +1.2622858","Annotations":"2-Methylbutyroylcarnitine [ C12 H24 N O4, overall=97.17, db=97.17, CAS ID=31023-25-3, METLIN ID=5367, HMP ID=HMDB00378 ]","CAS Number":"31023-25-3","ChEBI ID":"","Compound Name":"2-Methylbutyroylcarnitine +1.2622858","Ionization mode":"+","Mass":"245.1631","Retention Time":"1.2622858","Score":"97.17","KEGG ID":"","MS1 Composite Spectrum":"(246.1704, 42658.26)(247.1738, 6537.38)(248.1781, 1401.48)(508.37, 711.09)(491.331, 804.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N O4","Frequency":"21","HMP ID":"HMDB00378","LMP ID":""},{"Metabolite":"2-oxo-docosanoic acid","Annotations":"2-oxo-docosanoic acid [ C22 H42 O3, overall=78.64, db=78.64, METLIN ID=35830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-docosanoic acid","Ionization mode":"+","Mass":"371.3399","Retention Time":"1.2497141","Score":"78.64","KEGG ID":"","MS1 Composite Spectrum":"(372.347, 12022.19)(373.3497, 3548.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.1826668","Annotations":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=99.34, db=99.34, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.1826668","Ionization mode":"+","Mass":"388.2616","Retention Time":"1.1826668","Score":"99.34","KEGG ID":"","MS1 Composite Spectrum":"(411.2508, 13192.71)(412.2557, 3995.19)(799.5116, 57211.57)(800.5154, 30920.26)(801.518, 8620.46)(802.5224, 2132.06)(389.2686, 92592.78)(390.2722, 25377.92)(391.2807, 4819.54)(406.2957, 471993.16)(407.2987, 125657.68)(408.3016, 19646.23)(409.302, 3744.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methylamino-1,2-propandiol +6.5626197","Annotations":"3-Methylamino-1,2-propandiol [ C4 H11 N O2, overall=85.56, db=85.56, CAS ID=40137-22-2, METLIN ID=44718 ]","CAS Number":"40137-22-2","ChEBI ID":"","Compound Name":"3-Methylamino-1,2-propandiol +6.5626197","Ionization mode":"+","Mass":"105.0789","Retention Time":"6.5626197","Score":"85.56","KEGG ID":"","MS1 Composite Spectrum":"(106.0861, 17314.22)(107.0891, 1264.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=83.87, db=83.87, 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":"225.1735","Retention Time":"1.1398572","Score":"83.87","KEGG ID":"C14236","MS1 Composite Spectrum":"(226.1808, 132673.4)(227.1846, 21184.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"21","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=82.11, db=82.11, 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":"264.2091","Retention Time":"1.0921905","Score":"82.11","KEGG ID":"","MS1 Composite Spectrum":"(287.2012, 3587.57)(265.2162, 5856.55)(266.2187, 1300.34)(529.4303, 558.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 O2","Frequency":"21","HMP ID":"","LMP ID":"LMFA01030482"},{"Metabolite":"C10 H20 N4 +9.393856","Annotations":"[ C10 H20 N4, overall=43.30, db=0.00, mfg=86.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H20 N4 +9.393856","Ionization mode":"+","Mass":"196.169","Retention Time":"9.393856","Score":"43.3","KEGG ID":"","MS1 Composite Spectrum":"(197.1764, 21571.16)(198.1795, 2871.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N4","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H28 Cl N3","Annotations":"[ C14 H28 Cl N3, overall=23.74, db=0.00, mfg=47.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H28 Cl N3","Ionization mode":"+","Mass":"273.1942","Retention Time":"1.2620475","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(296.1866, 609.04)(274.2021, 4451.57)(275.203, 1342.76)(276.2014, 3496.05)(277.2142, 0.0)(278.2093, 244.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 Cl N3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H31 Cl3 N6 O16 S","Annotations":"[ C17 H31 Cl3 N6 O16 S, overall=36.28, db=0.00, mfg=72.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H31 Cl3 N6 O16 S","Ionization mode":"+","Mass":"712.0594","Retention Time":"2.2493334","Score":"36.28","KEGG ID":"","MS1 Composite Spectrum":"(713.0668, 10316.2)(714.0665, 1330.61)(715.0636, 8573.9)(716.0618, 1024.7)(717.0611, 4865.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 Cl3 N6 O16 S","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H24 N O3","Annotations":"[ C20 H24 N O3, overall=37.56, db=0.00, mfg=75.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H24 N O3","Ionization mode":"+","Mass":"326.1779","Retention Time":"1.5710951","Score":"37.56","KEGG ID":"","MS1 Composite Spectrum":"(349.1636, 2902.87)(327.1848, 6970.36)(328.1947, 2960.0)(329.1976, 587.01)(344.2107, 13319.73)(345.2153, 2582.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N O3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C22:2n-9,17","Annotations":"C22:2n-9,17 [ C22 H40 O2, overall=95.46, db=95.46, Lipid ID=LMFA01030131, METLIN ID=73841 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22:2n-9,17","Ionization mode":"+","Mass":"353.329","Retention Time":"1.1600001","Score":"95.46","KEGG ID":"","MS1 Composite Spectrum":"(354.3366, 16515.57)(355.3394, 4248.68)(356.3465, 1000.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H40 O2","Frequency":"21","HMP ID":"","LMP ID":"LMFA01030131"},{"Metabolite":"C24 H52 Cl N3 O2","Annotations":"[ C24 H52 Cl N3 O2, overall=32.74, db=0.00, mfg=65.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H52 Cl N3 O2","Ionization mode":"+","Mass":"449.3718","Retention Time":"1.233381","Score":"32.74","KEGG ID":"","MS1 Composite Spectrum":"(472.3592, 680.64)(450.3787, 2970.68)(451.3816, 1285.09)(452.3922, 982.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H52 Cl N3 O2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H55 N S2","Annotations":"[ C27 H55 N S2, overall=37.00, db=0.00, mfg=73.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H55 N S2","Ionization mode":"+","Mass":"457.3757","Retention Time":"1.1105714","Score":"37","KEGG ID":"","MS1 Composite Spectrum":"(480.3651, 570.36)(458.3824, 4970.85)(459.386, 1279.16)(460.3929, 1015.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H55 N S2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H19 Cl N4","Annotations":"[ C34 H19 Cl N4, overall=36.02, db=0.00, mfg=72.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H19 Cl N4","Ionization mode":"+","Mass":"518.1311","Retention Time":"1.0360476","Score":"36.02","KEGG ID":"","MS1 Composite Spectrum":"(519.1385, 5818.6)(520.1394, 3184.23)(521.1241, 4720.4)(522.1231, 1957.93)(523.1195, 1475.67)(536.1652, 47678.61)(537.1657, 24058.69)(538.1633, 18221.04)(1054.2946, 2172.11)(1055.2976, 2072.16)(1056.296, 2285.24)(1057.295, 1292.46)(1058.2928, 442.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H19 Cl N4","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclocreatine","Annotations":"Cyclocreatine [ C5 H9 N3 O2, overall=95.54, db=95.54, CAS ID=35404-50-3, METLIN ID=44140 ]","CAS Number":"35404-50-3","ChEBI ID":"","Compound Name":"Cyclocreatine","Ionization mode":"+","Mass":"143.0696","Retention Time":"2.156524","Score":"95.54","KEGG ID":"","MS1 Composite Spectrum":"(309.1302, 551.56)(144.0768, 17346.69)(145.0801, 972.65)(146.0803, 592.76)(287.1486, 770.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N3 O2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"dodecanamide","Annotations":"dodecanamide [ C12 H25 N O, overall=59.25, db=59.25, Lipid ID=LMFA08010001, METLIN ID=75449 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dodecanamide","Ionization mode":"+","Mass":"199.194","Retention Time":"1.1833334","Score":"59.25","KEGG ID":"","MS1 Composite Spectrum":"(200.2013, 4454.42)(201.203, 1310.18)(399.3948, 1141.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N O","Frequency":"21","HMP ID":"","LMP ID":"LMFA08010001"},{"Metabolite":"L-Alanine, N-propyl- +5.9496665","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=86.94, db=86.94, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl- +5.9496665","Ionization mode":"+","Mass":"131.0945","Retention Time":"5.9496665","Score":"86.94","KEGG ID":"","MS1 Composite Spectrum":"(154.0869, 1317.07)(132.1019, 35987.73)(133.1047, 3065.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen +1.4568094","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=99.48, db=99.48, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +1.4568094","Ionization mode":"+","Mass":"592.3264","Retention Time":"1.4568094","Score":"99.48","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3151, 16641.9)(616.3186, 6093.87)(617.326, 2718.73)(593.3333, 94112.7)(594.3366, 34444.56)(595.34, 7872.17)(596.3404, 1809.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"21","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=63.58, db=63.58, 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":"488.307","Retention Time":"6.2512856","Score":"63.58","KEGG ID":"","MS1 Composite Spectrum":"(489.3142, 10748.42)(490.3174, 1746.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 F2 O3","Frequency":"21","HMP ID":"","LMP ID":"LMST03020316"},{"Metabolite":"Oxandrolone","Annotations":"Oxandrolone [ C19 H30 O3, overall=34.67, db=34.67, CAS ID=, KEGG ID=C07346, METLIN ID=43287 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxandrolone","Ionization mode":"+","Mass":"306.2198","Retention Time":"1.0970953","Score":"34.67","KEGG ID":"C07346","MS1 Composite Spectrum":"(329.2124, 1108.77)(307.227, 11375.89)(308.2416, 3821.52)(324.2526, 6117.74)(325.2665, 2514.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))","Annotations":"PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H72 N O8 P, overall=92.93, db=92.93, KEGG ID=C00350, METLIN ID=60723, HMP ID=HMDB09327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"+","Mass":"783.4817","Retention Time":"5.662334","Score":"92.93","KEGG ID":"C00350","MS1 Composite Spectrum":"(784.4895, 8845.46)(785.4931, 3532.94)(786.4976, 1092.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H72 N O8 P","Frequency":"21","HMP ID":"HMDB09327","LMP ID":""},{"Metabolite":"Powelline","Annotations":"Powelline [ C17 H19 N O4, overall=98.43, db=98.43, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ]","CAS Number":"7363-25-9","ChEBI ID":"","Compound Name":"Powelline","Ionization mode":"+","Mass":"318.1582","Retention Time":"1.4918094","Score":"98.43","KEGG ID":"C12163","MS1 Composite Spectrum":"(319.1653, 56124.46)(320.1685, 11791.82)(321.172, 2550.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"Spirolucidine","Annotations":"Spirolucidine [ C30 H49 N3 O2, overall=59.57, db=59.57, CAS ID=89647-79-0, KEGG ID=C09903, METLIN ID=67997 ]","CAS Number":"89647-79-0","ChEBI ID":"","Compound Name":"Spirolucidine","Ionization mode":"+","Mass":"505.3641","Retention Time":"1.1473811","Score":"59.57","KEGG ID":"C09903","MS1 Composite Spectrum":"(506.3711, 5500.15)(507.3704, 3085.92)(508.3759, 1160.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H49 N3 O2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"Tricaine","Annotations":"Tricaine [ C9 H11 N O2, overall=68.72, db=68.72, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ]","CAS Number":"582-33-2","ChEBI ID":"","Compound Name":"Tricaine","Ionization mode":"+","Mass":"165.0791","Retention Time":"5.83381","Score":"68.72","KEGG ID":"C18090","MS1 Composite Spectrum":"(166.0864, 8626.94)(167.089, 1119.83)(168.0749, 736.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"Trolamine","Annotations":"Trolamine [ C6 H15 N O3, overall=78.45, db=78.45, CAS ID=102-71-6, KEGG ID=C06771, METLIN ID=43365 ]","CAS Number":"102-71-6","ChEBI ID":"","Compound Name":"Trolamine","Ionization mode":"+","Mass":"149.105","Retention Time":"5.8744283","Score":"78.45","KEGG ID":"C06771","MS1 Composite Spectrum":"(150.1124, 11056.86)(151.1159, 1214.19)(152.1177, 1219.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N O3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"W123","Annotations":"W123 [ C17 H26 N2 O3, overall=97.61, db=97.61, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123","Ionization mode":"+","Mass":"306.1946","Retention Time":"1.4319048","Score":"97.61","KEGG ID":"","MS1 Composite Spectrum":"(329.184, 16907.27)(330.1868, 3261.93)(331.1867, 1020.4)(635.3775, 19615.98)(636.3815, 7551.84)(637.3833, 1716.75)(307.2024, 526811.7)(308.2052, 105353.25)(309.2099, 14770.25)(310.2128, 1731.39)(613.3951, 41102.67)(614.3987, 16588.85)(615.4017, 3428.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Piperidine-2-carboxamide","Annotations":"(S)-Piperidine-2-carboxamide [ C6 H12 N2 O, overall=83.86, db=83.86, KEGG ID=C19809, METLIN ID=73373 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-Piperidine-2-carboxamide","Ionization mode":"+","Mass":"128.0948","Retention Time":"9.25995","Score":"83.86","KEGG ID":"C19809","MS1 Composite Spectrum":"(129.102, 17191.57)(130.1039, 1649.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"1-(3-Aminopropyl)-4-aminobutanal","Annotations":"1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=99.81, db=99.81, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(3-Aminopropyl)-4-aminobutanal","Ionization mode":"+","Mass":"144.1261","Retention Time":"6.31905","Score":"99.81","KEGG ID":"","MS1 Composite Spectrum":"(167.1156, 6684.57)(168.1196, 1623.62)(145.1337, 552970.4)(146.1367, 46743.01)(147.1382, 2961.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O","Frequency":"20","HMP ID":"HMDB12135","LMP ID":""},{"Metabolite":"12-oxo-10Z-octadecenoic acid +1.092","Annotations":"12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=60.54, db=60.54, METLIN ID=35813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-oxo-10Z-octadecenoic acid +1.092","Ionization mode":"+","Mass":"296.2353","Retention Time":"1.092","Score":"60.54","KEGG ID":"","MS1 Composite Spectrum":"(319.2256, 2921.6)(320.2309, 1216.42)(297.2425, 5366.25)(298.2415, 1567.73)(314.2692, 2466.2)(315.2659, 581.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O3","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"1449.7152@5.69315","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1449.7152@5.69315","Ionization mode":"+","Mass":"1449.7152","Retention Time":"5.69315","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1450.7236, 2746.92)(1451.7281, 951.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6-hydroxylaminotoluene","Annotations":"2,4-Diamino-6-hydroxylaminotoluene [ C7 H11 N3 O, overall=98.75, db=98.75, KEGG ID=C16399, METLIN ID=71187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Diamino-6-hydroxylaminotoluene","Ionization mode":"+","Mass":"153.0901","Retention Time":"5.41585","Score":"98.75","KEGG ID":"C16399","MS1 Composite Spectrum":"(176.0794, 2156.48)(154.0975, 245727.5)(155.1009, 19341.42)(156.1047, 1307.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=89.92, db=89.92, 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":"245.1014","Retention Time":"6.6805496","Score":"89.92","KEGG ID":"C00526","MS1 Composite Spectrum":"(246.1087, 25387.63)(247.1145, 2880.94)(248.1147, 787.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"537.1402@1.03315","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"537.1402@1.03315","Ionization mode":"+","Mass":"537.1402","Retention Time":"1.03315","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(538.1474, 13100.86)(539.1465, 7733.56)(540.1454, 4823.51)(541.1445, 1517.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"609.1769@1.0228502","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"609.1769@1.0228502","Ionization mode":"+","Mass":"609.1769","Retention Time":"1.0228502","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(610.1841, 14151.25)(611.1835, 9988.41)(612.1672, 27197.69)(613.1664, 15977.88)(614.1641, 11162.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"6-nonenal","Annotations":"6-nonenal [ C9 H16 O, overall=81.57, db=81.57, METLIN ID=36564 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-nonenal","Ionization mode":"+","Mass":"157.1469","Retention Time":"1.1699","Score":"81.57","KEGG ID":"","MS1 Composite Spectrum":"(158.1542, 9501.39)(159.1576, 1406.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"6-Oxocineole +1.26005","Annotations":"6-Oxocineole [ C10 H16 O2, overall=78.29, db=78.29, KEGG ID=C00848, METLIN ID=41067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Oxocineole +1.26005","Ionization mode":"+","Mass":"168.1153","Retention Time":"1.26005","Score":"78.29","KEGG ID":"C00848","MS1 Composite Spectrum":"(191.1074, 1177.22)(359.218, 960.05)(169.1225, 6999.4)(170.1232, 922.76)(186.1487, 3365.88)(354.2618, 890.42)(337.2393, 1086.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O2","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"7Z-hexadecen-1-ol","Annotations":"7Z-hexadecen-1-ol [ C16 H32 O, overall=99.34, db=99.34, Lipid ID=LMFA05000055, METLIN ID=36512 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7Z-hexadecen-1-ol","Ionization mode":"+","Mass":"257.2719","Retention Time":"4.1052003","Score":"99.34","KEGG ID":"","MS1 Composite Spectrum":"(258.2795, 311790.1)(259.2827, 54160.03)(260.2859, 5039.24)(515.5508, 1399.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O","Frequency":"20","HMP ID":"","LMP ID":"LMFA05000055"},{"Metabolite":"8-tridecynoic acid","Annotations":"8-tridecynoic acid [ C13 H22 O2, overall=51.39, db=51.39, METLIN ID=35255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-tridecynoic acid","Ionization mode":"+","Mass":"210.1622","Retention Time":"1.17295","Score":"51.39","KEGG ID":"","MS1 Composite Spectrum":"(233.1513, 810.45)(443.3132, 682.02)(211.1695, 10927.06)(212.169, 3367.71)(228.1958, 2960.76)(421.3317, 945.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Arborinine","Annotations":"Arborinine [ C16 H15 N O4, overall=92.93, db=92.93, CAS ID=5489-57-6, KEGG ID=C10643, METLIN ID=68458 ]","CAS Number":"5489-57-6","ChEBI ID":"","Compound Name":"Arborinine","Ionization mode":"+","Mass":"302.1271","Retention Time":"1.2205","Score":"92.93","KEGG ID":"C10643","MS1 Composite Spectrum":"(303.1343, 35747.98)(304.1378, 6794.4)(305.1462, 1613.18)(605.261, 941.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 N O4","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Asn","Annotations":"Boc-Asn [ C9 H16 N2 O5, overall=97.63, db=97.63, 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":"232.1062","Retention Time":"6.2085","Score":"97.63","KEGG ID":"C01410","MS1 Composite Spectrum":"(255.0958, 1934.58)(233.1135, 69197.95)(234.1173, 7657.43)(235.1224, 1223.18)(250.1392, 688.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O5","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H19 N8 O","Annotations":"[ C13 H19 N8 O, overall=34.58, db=0.00, mfg=69.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H19 N8 O","Ionization mode":"+","Mass":"303.1691","Retention Time":"1.0920999","Score":"34.58","KEGG ID":"","MS1 Composite Spectrum":"(304.1763, 7979.17)(305.1773, 2128.46)(321.2036, 1436.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N8 O","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H23 N2","Annotations":"[ C16 H23 N2, overall=41.35, db=0.00, mfg=82.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H23 N2","Ionization mode":"+","Mass":"243.1839","Retention Time":"1.33265","Score":"41.35","KEGG ID":"","MS1 Composite Spectrum":"(266.1734, 1714.38)(244.191, 28766.33)(245.2026, 4956.09)(246.2017, 986.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N2","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H26 Cl N2 O2","Annotations":"[ C36 H26 Cl N2 O2, overall=45.78, db=0.00, mfg=91.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H26 Cl N2 O2","Ionization mode":"+","Mass":"553.1685","Retention Time":"1.0385499","Score":"45.78","KEGG ID":"","MS1 Composite Spectrum":"(554.1758, 13028.25)(555.1766, 5829.63)(556.1751, 5099.93)(557.1756, 1441.6)(558.1729, 733.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H26 Cl N2 O2","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.15105","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=98.74, db=98.74, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.15105","Ionization mode":"+","Mass":"414.2043","Retention Time":"1.15105","Score":"98.74","KEGG ID":"C15440","MS1 Composite Spectrum":"(437.1936, 4798.37)(438.2, 1179.53)(415.2118, 218813.89)(416.2149, 53096.21)(417.2178, 10143.58)(418.2261, 1559.31)(432.2382, 194006.61)(433.2415, 50236.99)(434.245, 9130.0)(435.2484, 1233.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Asp Arg","Annotations":"Gly Asp Arg [ C12 H22 N6 O6, overall=59.84, db=59.84, METLIN ID=21384 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Asp Arg","Ionization mode":"+","Mass":"363.19","Retention Time":"1.1011499","Score":"59.84","KEGG ID":"","MS1 Composite Spectrum":"(364.197, 8945.69)(365.2005, 3753.95)(366.1859, 4140.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N6 O6","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Phe Gln","Annotations":"Lys Phe Gln [ C20 H31 N5 O5, overall=57.83, db=57.83, METLIN ID=22733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Phe Gln","Ionization mode":"+","Mass":"421.2366","Retention Time":"1.2674001","Score":"57.83","KEGG ID":"","MS1 Composite Spectrum":"(444.2289, 1545.47)(445.2253, 738.21)(422.2438, 26729.78)(423.2476, 8639.55)(424.2528, 1449.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N5 O5","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Pargyline","Annotations":"Pargyline [ C11 H13 N, overall=48.41, db=48.41, CAS ID=306-07-0, KEGG ID=C07414, METLIN ID=44165 ]","CAS Number":"306-07-0","ChEBI ID":"","Compound Name":"Pargyline","Ionization mode":"+","Mass":"159.1071","Retention Time":"5.67345","Score":"48.41","KEGG ID":"C07414","MS1 Composite Spectrum":"(182.0963, 6308.83)(183.1051, 692.84)(160.1147, 4528.98)(161.1172, 461.5)(162.1127, 522.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"PE(18:3(9Z,12Z,15Z)/14:0) +5.02965","Annotations":"PE(18:3(9Z,12Z,15Z)/14:0) [ C37 H68 N O8 P, overall=44.86, db=44.86, Lipid ID=LMGP02010712, METLIN ID=76947 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:3(9Z,12Z,15Z)/14:0) +5.02965","Ionization mode":"+","Mass":"702.5008","Retention Time":"5.02965","Score":"44.86","KEGG ID":"","MS1 Composite Spectrum":"(703.5074, 3883.24)(704.511, 1480.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H68 N O8 P","Frequency":"20","HMP ID":"","LMP ID":"LMGP02010712"},{"Metabolite":"PI(15:0/18:4(6Z,9Z,12Z,15Z))","Annotations":"PI(15:0/18:4(6Z,9Z,12Z,15Z)) [ C42 H73 O13 P, overall=67.61, db=67.61, Lipid ID=LMGP06010116, METLIN ID=80138 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(15:0/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"+","Mass":"833.5023","Retention Time":"1.3359501","Score":"67.61","KEGG ID":"","MS1 Composite Spectrum":"(834.5094, 10102.45)(835.512, 7202.25)(836.515, 2554.7)(837.5177, 508.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H73 O13 P","Frequency":"20","HMP ID":"","LMP ID":"LMGP06010116"},{"Metabolite":"Piperidine +5.1966996","Annotations":"Piperidine [ C5 H11 N, overall=83.39, db=83.39, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +5.1966996","Ionization mode":"+","Mass":"85.0891","Retention Time":"5.1966996","Score":"83.39","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0965, 143535.05)(87.0997, 13675.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrimidodiazepine","Annotations":"Pyrimidodiazepine [ C9 H11 N5 O2, overall=75.56, db=75.56, CAS ID=, KEGG ID=C02587, METLIN ID=63638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pyrimidodiazepine","Ionization mode":"+","Mass":"221.0905","Retention Time":"3.3379502","Score":"75.56","KEGG ID":"C02587","MS1 Composite Spectrum":"(244.0795, 5864.08)(245.0858, 835.51)(222.0976, 5851.67)(223.1022, 955.21)(224.1024, 601.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O2","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"(24S)-1?,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1?,24-dihydroxy-22-oxa-20-epicholecalciferol","Annotations":"(24S)-1?,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1?,24-dihydroxy-22-oxa-20-epicholecalciferol [ C26 H42 O4, overall=88.87, db=88.87, Lipid ID=LMST03020059, METLIN ID=41999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(24S)-1?,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1?,24-dihydroxy-22-oxa-20-epicholecalciferol","Ionization mode":"+","Mass":"418.3082","Retention Time":"1.0373684","Score":"88.87","KEGG ID":"","MS1 Composite Spectrum":"(441.3008, 2226.29)(419.3151, 29793.27)(420.3212, 9726.73)(421.3257, 1968.67)(436.3439, 18731.28)(437.3466, 6268.35)(438.3497, 1247.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O4","Frequency":"19","HMP ID":"","LMP ID":"LMST03020059"},{"Metabolite":"1127.3062@1.0661052","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1127.3062@1.0661052","Ionization mode":"+","Mass":"1127.3062","Retention Time":"1.0661052","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1128.3142, 3804.5)(1129.315, 3833.04)(1130.3145, 3834.16)(1131.3121, 1084.44)(1132.3123, 2237.54)(1133.3112, 744.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"11-Ketoetiocholanolone","Annotations":"11-Ketoetiocholanolone [ C19 H28 O3, overall=56.60, db=56.60, Lipid ID=LMST02020087, KEGG ID=C14671, METLIN ID=57821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Ketoetiocholanolone","Ionization mode":"+","Mass":"304.2036","Retention Time":"1.1163157","Score":"56.6","KEGG ID":"C14671","MS1 Composite Spectrum":"(305.2111, 30636.37)(306.21, 9785.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O3","Frequency":"19","HMP ID":"","LMP ID":"LMST02020087"},{"Metabolite":"11-Methyl-9Z,12-tridecadienyl acetate","Annotations":"11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=68.17, db=68.17, Lipid ID=LMFA05000328, METLIN ID=46279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Methyl-9Z,12-tridecadienyl acetate","Ionization mode":"+","Mass":"252.2094","Retention Time":"1.1303684","Score":"68.17","KEGG ID":"","MS1 Composite Spectrum":"(275.2005, 2531.05)(253.2166, 36060.32)(254.2162, 10394.23)(255.2195, 2684.65)(270.2429, 807.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O2","Frequency":"19","HMP ID":"","LMP ID":"LMFA05000328"},{"Metabolite":"15(R)-15-methyl Prostaglandin A2","Annotations":"15(R)-15-methyl Prostaglandin A2 [ C21 H32 O4, overall=82.68, db=82.68, METLIN ID=45405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15(R)-15-methyl Prostaglandin A2","Ionization mode":"+","Mass":"365.2562","Retention Time":"4.1286325","Score":"82.68","KEGG ID":"","MS1 Composite Spectrum":"(366.2634, 7469.7)(367.2672, 1880.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 O4","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"3-hexenedial","Annotations":"3-hexenedial [ C6 H8 O2, overall=57.12, db=57.12, Lipid ID=LMFA06000010, METLIN ID=36532 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenedial","Ionization mode":"+","Mass":"112.0525","Retention Time":"1.0810527","Score":"57.12","KEGG ID":"","MS1 Composite Spectrum":"(113.0598, 7005.8)(114.0652, 1431.5)(115.0522, 585.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O2","Frequency":"19","HMP ID":"","LMP ID":"LMFA06000010"},{"Metabolite":"6,8-Dihydroxypurine","Annotations":"6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=73.35, db=73.35, 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":"152.0338","Retention Time":"1.981","Score":"73.35","KEGG ID":"","MS1 Composite Spectrum":"(175.0231, 1307.07)(153.041, 10802.16)(154.0492, 942.76)(155.0476, 683.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2","Frequency":"19","HMP ID":"HMDB01182","LMP ID":""},{"Metabolite":"710.0627@2.3228424","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"710.0627@2.3228424","Ionization mode":"+","Mass":"710.0627","Retention Time":"2.3228424","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(711.0698, 7664.6)(712.0687, 1348.51)(713.0671, 10450.18)(714.0675, 1056.38)(715.0632, 8820.75)(716.0631, 634.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"7-nonynoic acid","Annotations":"7-nonynoic acid [ C9 H14 O2, overall=69.15, db=69.15, METLIN ID=35162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-nonynoic acid","Ionization mode":"+","Mass":"154.0996","Retention Time":"1.1783159","Score":"69.15","KEGG ID":"","MS1 Composite Spectrum":"(331.1901, 1012.06)(155.1065, 3686.37)(156.1062, 663.29)(172.1335, 9801.63)(173.1355, 1885.97)(326.2315, 1150.0)(309.2063, 2943.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H23 N3 O","Annotations":"[ C10 H23 N3 O, overall=49.57, db=0.00, mfg=99.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H23 N3 O","Ionization mode":"+","Mass":"201.1843","Retention Time":"8.686894","Score":"49.57","KEGG ID":"","MS1 Composite Spectrum":"(202.1917, 136236.8)(203.1949, 16228.49)(204.1973, 1095.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H23 N3 O","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H23 N O2","Annotations":"[ C12 H23 N O2, overall=38.34, db=0.00, mfg=76.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H23 N O2","Ionization mode":"+","Mass":"213.1735","Retention Time":"1.2549475","Score":"38.34","KEGG ID":"","MS1 Composite Spectrum":"(236.1644, 1360.39)(449.3308, 649.38)(214.1807, 13550.63)(215.183, 2665.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H17 N8 O","Annotations":"[ C14 H17 N8 O, overall=43.29, db=0.00, mfg=86.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H17 N8 O","Ionization mode":"+","Mass":"313.153","Retention Time":"1.4499474","Score":"43.29","KEGG ID":"","MS1 Composite Spectrum":"(336.1453, 1008.46)(314.1598, 12732.71)(315.1627, 2327.68)(331.1853, 695.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N8 O","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H22 Cl2 N9 O16","Annotations":"[ C20 H22 Cl2 N9 O16, overall=35.62, db=0.00, mfg=71.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H22 Cl2 N9 O16","Ionization mode":"+","Mass":"714.0564","Retention Time":"2.2927897","Score":"35.62","KEGG ID":"","MS1 Composite Spectrum":"(715.0637, 8876.75)(716.0628, 908.04)(717.0611, 4925.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 Cl2 N9 O16","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H61 N O16","Annotations":"[ C30 H61 N O16, overall=49.93, db=0.00, mfg=99.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H61 N O16","Ionization mode":"+","Mass":"691.3988","Retention Time":"5.077","Score":"49.93","KEGG ID":"","MS1 Composite Spectrum":"(692.4061, 56018.26)(693.4093, 18846.04)(694.412, 4939.33)(695.4138, 952.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H61 N O16","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H15 Cl N2","Annotations":"[ C6 H15 Cl N2, overall=26.27, db=0.00, mfg=52.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H15 Cl N2","Ionization mode":"+","Mass":"150.0894","Retention Time":"1.1802632","Score":"26.27","KEGG ID":"","MS1 Composite Spectrum":"(151.0969, 11554.55)(152.1074, 1335.61)(153.092, 4364.1)(154.0891, 335.24)(168.1209, 1306.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 Cl N2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"Carnitine","Annotations":"Carnitine [ C7 H16 N O3, overall=98.83, db=98.83, CAS ID=406-76-8, KEGG ID=C00487, METLIN ID=63461 ]","CAS Number":"406-76-8","ChEBI ID":"","Compound Name":"Carnitine","Ionization mode":"+","Mass":"161.1053","Retention Time":"7.1402106","Score":"98.83","KEGG ID":"C00487","MS1 Composite Spectrum":"(184.0958, 2379.12)(162.1124, 89664.53)(163.1163, 7931.0)(164.1171, 1253.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N O3","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=90.47, db=90.47, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester","Ionization mode":"+","Mass":"210.126","Retention Time":"1.2529474","Score":"90.47","KEGG ID":"","MS1 Composite Spectrum":"(233.1139, 991.53)(211.1332, 75380.78)(212.1378, 10850.71)(213.146, 2482.3)(228.1613, 1655.96)(438.2848, 966.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +2.9596314","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=78.71, db=78.71, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +2.9596314","Ionization mode":"+","Mass":"324.1685","Retention Time":"2.9596314","Score":"78.71","KEGG ID":"","MS1 Composite Spectrum":"(347.1579, 2164.0)(348.1641, 945.65)(325.1758, 12663.15)(326.1786, 3042.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine","Annotations":"Gabaculine [ C7 H9 N O2, overall=96.79, db=96.79, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine","Ionization mode":"+","Mass":"139.0633","Retention Time":"6.372947","Score":"96.79","KEGG ID":"C12110","MS1 Composite Spectrum":"(140.0708, 19642.69)(141.0731, 1570.19)(142.0829, 327.63)(279.1311, 1229.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"Metergoline","Annotations":"Metergoline [ C25 H29 N3 O2, overall=62.06, db=62.06, CAS ID=17692-51-2, METLIN ID=44120 ]","CAS Number":"17692-51-2","ChEBI ID":"","Compound Name":"Metergoline","Ionization mode":"+","Mass":"420.2524","Retention Time":"5.570578","Score":"62.06","KEGG ID":"","MS1 Composite Spectrum":"(421.2595, 40909.86)(422.2624, 4916.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=74.18, db=74.18, 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":"1.2689474","Score":"74.18","KEGG ID":"","MS1 Composite Spectrum":"(442.2102, 2803.54)(443.2157, 861.61)(420.2283, 13975.63)(421.2328, 4470.47)(422.242, 1808.27)(437.2569, 707.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"Otonecine","Annotations":"Otonecine [ C9 H15 N O3, overall=77.33, db=77.33, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine","Ionization mode":"+","Mass":"185.1055","Retention Time":"6.8019996","Score":"77.33","KEGG ID":"C10356","MS1 Composite Spectrum":"(393.2033, 622.44)(186.1127, 18339.57)(187.1153, 3016.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"?-Hexalactone +1.1411667","Annotations":"?-Hexalactone [ C6 H10 O2, overall=78.45, db=78.45, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone +1.1411667","Ionization mode":"+","Mass":"114.0681","Retention Time":"1.1411667","Score":"78.45","KEGG ID":"","MS1 Composite Spectrum":"(251.1219, 985.41)(115.0763, 2289.59)(246.1696, 1285.49)(229.1443, 5203.06)(230.1454, 738.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"18","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"10-Deacetyl-2-debenzoylbaccatin III +1.1528888","Annotations":"10-Deacetyl-2-debenzoylbaccatin III [ C22 H32 O9, overall=38.56, db=38.56, CAS ID=, KEGG ID=C11899, METLIN ID=64018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Deacetyl-2-debenzoylbaccatin III +1.1528888","Ionization mode":"+","Mass":"457.2278","Retention Time":"1.1528888","Score":"38.56","KEGG ID":"C11899","MS1 Composite Spectrum":"(458.2351, 6691.63)(459.2376, 2897.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O9","Frequency":"18","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=72.70, db=72.70, 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":"280.2404","Retention Time":"1.0970556","Score":"72.7","KEGG ID":"C14588","MS1 Composite Spectrum":"(303.2324, 10531.56)(304.2366, 3140.82)(281.2477, 5030.3)(282.2487, 1261.37)(298.2707, 813.53)(561.486, 887.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxyfelbamate","Annotations":"2-Hydroxyfelbamate [ C11 H14 N2 O5, overall=81.64, db=81.64, 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":"254.0905","Retention Time":"6.3032775","Score":"81.64","KEGG ID":"C16582","MS1 Composite Spectrum":"(255.0977, 14709.42)(256.1011, 2517.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O5","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +2.0993886","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=99.80, db=99.80, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal +2.0993886","Ionization mode":"+","Mass":"115.0633","Retention Time":"2.0993886","Score":"99.8","KEGG ID":"C18170","MS1 Composite Spectrum":"(253.1179, 1027.94)(116.0706, 165388.97)(117.0738, 9727.61)(118.0821, 893.02)(231.1338, 3680.64)(232.1448, 677.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +2.5709996","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 +2.5709996","Ionization mode":"+","Mass":"115.0633","Retention Time":"2.5709996","Score":"99.43","KEGG ID":"C18170","MS1 Composite Spectrum":"(116.0706, 126232.3)(117.074, 7713.68)(118.0816, 1090.34)(231.1348, 6130.89)(232.1391, 1015.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.1821666","Annotations":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=96.21, db=96.21, Lipid ID=LMST04010333, METLIN ID=84642 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.1821666","Ionization mode":"+","Mass":"370.2508","Retention Time":"1.1821666","Score":"96.21","KEGG ID":"","MS1 Composite Spectrum":"(371.2581, 88637.2)(372.262, 27364.53)(373.2643, 5194.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O3","Frequency":"18","HMP ID":"","LMP ID":"LMST04010333"},{"Metabolite":"4-(Trimethylammonio)but-2-enoate +6.6723886","Annotations":"4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=87.73, db=87.73, KEGG ID=C04114, METLIN ID=66118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Trimethylammonio)but-2-enoate +6.6723886","Ionization mode":"+","Mass":"143.0949","Retention Time":"6.6723886","Score":"87.73","KEGG ID":"C04114","MS1 Composite Spectrum":"(309.1817, 2207.63)(310.1826, 668.2)(144.102, 26028.42)(145.1049, 2037.68)(161.1309, 1378.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methoxytryptophan","Annotations":"5-Methoxytryptophan [ C12 H14 N2 O3, overall=84.19, db=84.19, 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":"234.1011","Retention Time":"1.572","Score":"84.19","KEGG ID":"","MS1 Composite Spectrum":"(257.0902, 2331.93)(235.1084, 13291.31)(236.1115, 2084.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O3","Frequency":"18","HMP ID":"HMDB02339","LMP ID":""},{"Metabolite":"710.0625@2.2535","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"710.0625@2.2535","Ionization mode":"+","Mass":"710.0625","Retention Time":"2.2535","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(711.0701, 8789.39)(712.0695, 1165.82)(713.0666, 11520.57)(714.0638, 1548.34)(715.0637, 9529.48)(716.0624, 998.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"7-nonynoic acid +1.3032776","Annotations":"7-nonynoic acid [ C9 H14 O2, overall=98.70, db=98.70, METLIN ID=35162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-nonynoic acid +1.3032776","Ionization mode":"+","Mass":"154.0997","Retention Time":"1.3032776","Score":"98.7","KEGG ID":"","MS1 Composite Spectrum":"(155.1067, 6204.36)(156.1035, 1484.8)(157.0963, 1077.68)(172.1336, 72813.36)(173.1368, 8124.61)(174.1394, 1186.56)(309.2037, 1173.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid +6.545166","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=98.41, db=98.41, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid +6.545166","Ionization mode":"+","Mass":"161.1052","Retention Time":"6.545166","Score":"98.41","KEGG ID":"C16590","MS1 Composite Spectrum":"(162.1125, 123699.26)(163.1164, 9477.21)(164.1211, 2047.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Methylstyrene","Annotations":"alpha-Methylstyrene [ C9 H10, overall=76.29, db=76.29, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ]","CAS Number":"98-83-9","ChEBI ID":"","Compound Name":"alpha-Methylstyrene","Ionization mode":"+","Mass":"118.0782","Retention Time":"1.1353889","Score":"76.29","KEGG ID":"C14395","MS1 Composite Spectrum":"(259.1432, 608.39)(119.0856, 9233.76)(120.0902, 1413.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Betaine +6.2143884","Annotations":"Betaine [ C5 H12 N O2, overall=69.78, db=69.78, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ]","CAS Number":"107-43-7","ChEBI ID":"","Compound Name":"Betaine +6.2143884","Ionization mode":"+","Mass":"117.0789","Retention Time":"6.2143884","Score":"69.78","KEGG ID":"C00719","MS1 Composite Spectrum":"(140.0708, 10401.87)(118.0862, 24149.42)(119.087, 2877.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O2","Frequency":"18","HMP ID":"HMDB00043","LMP ID":""},{"Metabolite":"C11 H29 N4 O2 S2","Annotations":"[ C11 H29 N4 O2 S2, overall=39.80, db=0.00, mfg=79.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H29 N4 O2 S2","Ionization mode":"+","Mass":"313.1736","Retention Time":"6.1459446","Score":"39.8","KEGG ID":"","MS1 Composite Spectrum":"(314.181, 6621.91)(315.1825, 879.7)(316.1851, 933.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H29 N4 O2 S2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H37 N","Annotations":"[ C21 H37 N, overall=35.50, db=0.00, mfg=71.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H37 N","Ionization mode":"+","Mass":"303.2926","Retention Time":"3.924889","Score":"35.5","KEGG ID":"","MS1 Composite Spectrum":"(304.2999, 12060.56)(305.3035, 4113.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H37 N","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H47 N11","Annotations":"[ C25 H47 N11, overall=37.95, db=0.00, mfg=75.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H47 N11","Ionization mode":"+","Mass":"501.4023","Retention Time":"1.1122779","Score":"37.95","KEGG ID":"","MS1 Composite Spectrum":"(502.4094, 7329.49)(503.4121, 2742.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H47 N11","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H46 N O5","Annotations":"[ C31 H46 N O5, overall=44.37, db=0.00, mfg=88.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H46 N O5","Ionization mode":"+","Mass":"512.3363","Retention Time":"1.3414444","Score":"44.37","KEGG ID":"","MS1 Composite Spectrum":"(535.3255, 1481.21)(513.3437, 8442.46)(514.3502, 2544.55)(515.3519, 745.11)(530.3694, 1436.83)(531.3682, 991.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H46 N O5","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H25 N O2","Annotations":"[ C40 H25 N O2, overall=32.87, db=0.00, mfg=65.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H25 N O2","Ionization mode":"+","Mass":"551.1897","Retention Time":"1.0264446","Score":"32.87","KEGG ID":"","MS1 Composite Spectrum":"(552.1966, 34523.71)(553.1978, 17346.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H25 N O2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H10 N2 O2","Annotations":"[ C7 H10 N2 O2, overall=49.48, db=0.00, mfg=98.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H10 N2 O2","Ionization mode":"+","Mass":"154.0741","Retention Time":"6.308723","Score":"49.48","KEGG ID":"","MS1 Composite Spectrum":"(177.0659, 1012.02)(155.0814, 164225.08)(156.0848, 14979.67)(157.094, 1236.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 Cl2 N S2 +2.3795","Annotations":"[ C8 H2 Cl2 N S2, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 Cl2 N S2 +2.3795","Ionization mode":"+","Mass":"245.9006","Retention Time":"2.3795","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(246.9078, 2613.68)(263.9348, 2725.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 Cl2 N S2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10621 +1.2436666","Annotations":"CAY10621 [ C26 H45 N O4, overall=96.35, db=96.35, CAS ID=120005-55-2, METLIN ID=45549 ]","CAS Number":"120005-55-2","ChEBI ID":"","Compound Name":"CAY10621 +1.2436666","Ionization mode":"+","Mass":"435.3347","Retention Time":"1.2436666","Score":"96.35","KEGG ID":"","MS1 Composite Spectrum":"(436.3419, 12633.92)(437.3459, 3822.15)(438.3455, 927.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O4","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Cefpodoxime proxetil","Annotations":"Cefpodoxime proxetil [ C21 H27 N5 O9 S2, overall=62.81, db=62.81, CAS ID=87239-81-4, KEGG ID=C08115, METLIN ID=1617 ]","CAS Number":"87239-81-4","ChEBI ID":"","Compound Name":"Cefpodoxime proxetil","Ionization mode":"+","Mass":"557.1284","Retention Time":"1.0807778","Score":"62.81","KEGG ID":"C08115","MS1 Composite Spectrum":"(558.1353, 7599.14)(559.136, 3761.51)(560.1322, 2873.96)(561.1352, 947.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N5 O9 S2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Coniine","Annotations":"Coniine [ C8 H17 N, overall=64.44, db=64.44, CAS ID=458-88-8, KEGG ID=C06523, METLIN ID=3249 ]","CAS Number":"458-88-8","ChEBI ID":"","Compound Name":"Coniine","Ionization mode":"+","Mass":"127.1358","Retention Time":"4.782167","Score":"64.44","KEGG ID":"C06523","MS1 Composite Spectrum":"(150.1273, 817.64)(128.1428, 5895.98)(129.1454, 1177.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Crassin Acetate","Annotations":"Crassin Acetate [ C22 H32 O5, overall=73.69, db=73.69, CAS ID=28068-69-1, METLIN ID=43734 ]","CAS Number":"28068-69-1","ChEBI ID":"","Compound Name":"Crassin Acetate","Ionization mode":"+","Mass":"376.2257","Retention Time":"5.2634997","Score":"73.69","KEGG ID":"","MS1 Composite Spectrum":"(377.233, 23874.32)(378.2365, 2497.09)(379.2437, 718.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O5","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +1.1077223","Annotations":"DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C47 H80 O5, overall=89.08, db=89.08, 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] +1.1077223","Ionization mode":"+","Mass":"724.6031","Retention Time":"1.1077223","Score":"89.08","KEGG ID":"","MS1 Composite Spectrum":"(747.593, 19967.39)(748.5955, 9783.1)(749.5993, 2425.04)(750.6015, 370.6)(725.6095, 3531.85)(726.6134, 1551.21)(727.6226, 1100.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 O5","Frequency":"18","HMP ID":"","LMP ID":"LMGL02010293"},{"Metabolite":"Diacetyl","Annotations":"Diacetyl [ C4 H6 O2, overall=87.54, db=87.54, 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":"6.691722","Score":"87.54","KEGG ID":"C00741","MS1 Composite Spectrum":"(87.0442, 19624.36)(88.0473, 1567.05)(104.0706, 108753.15)(105.0737, 6386.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O2","Frequency":"18","HMP ID":"HMDB03407","LMP ID":""},{"Metabolite":"Dinotefuran","Annotations":"Dinotefuran [ C7 H14 N4 O3, overall=95.90, db=95.90, CAS ID=165252-70-0, KEGG ID=C18509, METLIN ID=72315 ]","CAS Number":"165252-70-0","ChEBI ID":"","Compound Name":"Dinotefuran","Ionization mode":"+","Mass":"202.1069","Retention Time":"7.0291114","Score":"95.9","KEGG ID":"C18509","MS1 Composite Spectrum":"(203.1139, 44204.03)(204.1174, 3686.75)(205.1257, 853.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N4 O3","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Echitovenine","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","Ionization mode":"+","Mass":"396.2052","Retention Time":"1.3761667","Score":"82.91","KEGG ID":"C11784","MS1 Composite Spectrum":"(419.1956, 983.63)(397.2122, 14230.85)(398.216, 3686.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N2 O4","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Mequitazine +3.5794995","Annotations":"Mequitazine [ C20 H22 N2 S, overall=69.65, db=69.65, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ]","CAS Number":"29216-28-2","ChEBI ID":"","Compound Name":"Mequitazine +3.5794995","Ionization mode":"+","Mass":"322.1531","Retention Time":"3.5794995","Score":"69.65","KEGG ID":"C12755","MS1 Composite Spectrum":"(345.142, 7904.06)(346.1447, 1853.99)(667.2961, 814.24)(323.1597, 22338.08)(324.1634, 4417.25)(325.1718, 1051.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 S","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"MG(22:1(13Z)/0:0/0:0)","Annotations":"MG(22:1(13Z)/0:0/0:0) [ C25 H48 O4, overall=95.49, db=95.49, METLIN ID=62364, HMP ID=HMDB11582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(22:1(13Z)/0:0/0:0)","Ionization mode":"+","Mass":"429.3814","Retention Time":"4.2646666","Score":"95.49","KEGG ID":"","MS1 Composite Spectrum":"(430.3884, 15403.88)(431.3915, 4868.72)(432.3924, 833.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H48 O4","Frequency":"18","HMP ID":"HMDB11582","LMP ID":""},{"Metabolite":"Mitragynine","Annotations":"Mitragynine [ C23 H30 N2 O4, overall=63.42, db=63.42, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ]","CAS Number":"4098-40-2","ChEBI ID":"","Compound Name":"Mitragynine","Ionization mode":"+","Mass":"398.221","Retention Time":"1.3657777","Score":"63.42","KEGG ID":"C09226","MS1 Composite Spectrum":"(421.2117, 960.74)(399.2294, 6077.73)(400.2315, 1385.1)(401.2141, 692.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N2 O4","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Nicotinate D-ribonucleoside","Annotations":"Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=99.75, db=99.75, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nicotinate D-ribonucleoside","Ionization mode":"+","Mass":"255.0744","Retention Time":"6.5967216","Score":"99.75","KEGG ID":"C05841","MS1 Composite Spectrum":"(278.0636, 2752.86)(256.0817, 76621.44)(257.0852, 9734.84)(258.0867, 1579.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N O6","Frequency":"18","HMP ID":"HMDB06809","LMP ID":""},{"Metabolite":"OTK","Annotations":"OTK [ C19 H33 F3 O, overall=61.33, db=61.33, CAS ID=177987-23-4, METLIN ID=64851 ]","CAS Number":"177987-23-4","ChEBI ID":"","Compound Name":"OTK","Ionization mode":"+","Mass":"356.2286","Retention Time":"5.383222","Score":"61.33","KEGG ID":"","MS1 Composite Spectrum":"(357.2359, 26399.77)(358.2396, 2751.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H33 F3 O","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Palmitic amide +1.1666669","Annotations":"Palmitic amide [ C16 H33 N O, overall=86.98, db=86.98, CAS ID=629-54-9, METLIN ID=62905, HMP ID=HMDB12273 ]","CAS Number":"629-54-9","ChEBI ID":"","Compound Name":"Palmitic amide +1.1666669","Ionization mode":"+","Mass":"255.2565","Retention Time":"1.1666669","Score":"86.98","KEGG ID":"","MS1 Composite Spectrum":"(278.2461, 1207.81)(256.2634, 10386.82)(257.2668, 1863.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N O","Frequency":"18","HMP ID":"HMDB12273","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=95.01, db=95.01, 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":"779.4508","Retention Time":"5.410555","Score":"95.01","KEGG ID":"","MS1 Composite Spectrum":"(780.4584, 17635.3)(781.4613, 7190.06)(782.4639, 1945.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H68 N O8 P","Frequency":"18","HMP ID":"","LMP ID":"LMGP02010977"},{"Metabolite":"Streptamine 4-phosphate","Annotations":"Streptamine 4-phosphate [ C6 H15 N2 O7 P, overall=57.02, db=57.02, KEGG ID=C03433, METLIN ID=65978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Streptamine 4-phosphate","Ionization mode":"+","Mass":"280.0442","Retention Time":"1.0465","Score":"57.02","KEGG ID":"C03433","MS1 Composite Spectrum":"(281.0516, 13523.4)(282.0525, 3449.65)(283.0492, 2588.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N2 O7 P","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Symphytine","Annotations":"Symphytine [ C20 H31 N O6, overall=59.74, db=59.74, CAS ID=22571-95-5, KEGG ID=C10409, METLIN ID=68313 ]","CAS Number":"22571-95-5","ChEBI ID":"","Compound Name":"Symphytine","Ionization mode":"+","Mass":"398.2391","Retention Time":"5.425945","Score":"59.74","KEGG ID":"C10409","MS1 Composite Spectrum":"(399.2463, 24133.91)(400.2493, 2088.87)(401.2547, 577.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N O6","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Thromboxanoic acid skeleton","Annotations":"Thromboxanoic acid skeleton [ C20 H36 O4, overall=99.08, db=99.08, Lipid ID=LMFA03030000, METLIN ID=45967 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thromboxanoic acid skeleton","Ionization mode":"+","Mass":"340.2614","Retention Time":"1.1838889","Score":"99.08","KEGG ID":"","MS1 Composite Spectrum":"(363.2513, 1274.57)(364.2474, 966.81)(341.2686, 37236.09)(342.2719, 8201.7)(343.2756, 1761.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 O4","Frequency":"18","HMP ID":"","LMP ID":"LMFA03030000"},{"Metabolite":"trans-2-Phenylcyclopropanecarboxylic acid +1.0668889","Annotations":"trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=82.32, db=82.32, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ]","CAS Number":"939-90-2","ChEBI ID":"","Compound Name":"trans-2-Phenylcyclopropanecarboxylic acid +1.0668889","Ionization mode":"+","Mass":"162.0686","Retention Time":"1.0668889","Score":"82.32","KEGG ID":"C15419","MS1 Composite Spectrum":"(163.0757, 11400.2)(164.0786, 1693.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +1.5274118","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=64.95, db=64.95, 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 +1.5274118","Ionization mode":"+","Mass":"187.1214","Retention Time":"1.5274118","Score":"64.95","KEGG ID":"C12029","MS1 Composite Spectrum":"(210.1122, 5349.73)(211.1196, 1143.92)(397.2363, 843.77)(188.1285, 14480.3)(189.1359, 2343.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1,8-Diazacyclotetradecane-2,9-dione +6.753293","Annotations":"1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=99.42, db=99.42, KEGG ID=C04277, METLIN ID=66151 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,8-Diazacyclotetradecane-2,9-dione +6.753293","Ionization mode":"+","Mass":"243.1947","Retention Time":"6.753293","Score":"99.42","KEGG ID":"C04277","MS1 Composite Spectrum":"(244.2021, 51673.9)(245.2051, 8026.23)(246.2072, 1104.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N2 O2","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1053.289@1.0432353","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1053.289@1.0432353","Ionization mode":"+","Mass":"1053.289","Retention Time":"1.0432353","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1054.2961, 5773.13)(1055.2958, 5574.6)(1056.2952, 5734.37)(1057.2935, 3447.64)(1058.2946, 2173.67)(1059.2917, 523.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1145.3177@1.0061766","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1145.3177@1.0061766","Ionization mode":"+","Mass":"1145.3177","Retention Time":"1.0061766","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1146.3254, 13873.71)(1147.3257, 14143.83)(1148.3247, 15874.55)(1149.3235, 10948.53)(1150.322, 6901.29)(1151.3217, 3381.8)(1152.3175, 1851.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.6002351","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=97.44, db=97.44, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.6002351","Ionization mode":"+","Mass":"207.0538","Retention Time":"1.6002351","Score":"97.44","KEGG ID":"C14801","MS1 Composite Spectrum":"(230.0432, 12882.12)(231.046, 1728.31)(437.0959, 4876.62)(438.1016, 1343.54)(208.0609, 42169.86)(209.0643, 5636.88)(210.0664, 992.7)(225.0862, 586.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"2-Benzimidazolylguanidine","Annotations":"2-Benzimidazolylguanidine [ C8 H9 N5, overall=87.82, db=87.82, 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":"175.086","Retention Time":"7.648353","Score":"87.82","KEGG ID":"C10898","MS1 Composite Spectrum":"(198.0806, 605.6)(176.0936, 32177.3)(177.0981, 2427.59)(178.0991, 849.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N5","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- +7.239529","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=36.47, db=36.47, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- +7.239529","Ionization mode":"+","Mass":"150.028","Retention Time":"7.239529","Score":"36.47","KEGG ID":"","MS1 Composite Spectrum":"(151.0353, 25855.89)(152.0371, 4787.4)(153.0333, 3515.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"17","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"3-Hydroxyisovalerylcarnitine","Annotations":"3-Hydroxyisovalerylcarnitine [ C12 H24 N O5, overall=62.59, db=62.59, CAS ID=, METLIN ID=6505, HMP ID=HMDB02138 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxyisovalerylcarnitine","Ionization mode":"+","Mass":"244.1318","Retention Time":"1.3442354","Score":"62.59","KEGG ID":"","MS1 Composite Spectrum":"(267.1207, 2575.18)(268.1233, 598.72)(245.1401, 1771.1)(246.1407, 1064.11)(262.1656, 6500.07)(263.1665, 1267.21)(264.1617, 842.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N O5","Frequency":"17","HMP ID":"HMDB02138","LMP ID":""},{"Metabolite":"4-Vinylcyclohexene","Annotations":"4-Vinylcyclohexene [ C8 H12, overall=87.97, db=87.97, 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":"108.0938","Retention Time":"1.1489999","Score":"87.97","KEGG ID":"C19310","MS1 Composite Spectrum":"(131.0822, 1163.32)(109.1011, 17474.59)(110.1044, 1516.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"6E-Dodecen-1-ol","Annotations":"6E-Dodecen-1-ol [ C12 H24 O, overall=82.72, db=82.72, Lipid ID=LMFA05000147, METLIN ID=46099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6E-Dodecen-1-ol","Ionization mode":"+","Mass":"201.2093","Retention Time":"4.6967053","Score":"82.72","KEGG ID":"","MS1 Composite Spectrum":"(202.2169, 7876.9)(203.2198, 1384.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O","Frequency":"17","HMP ID":"","LMP ID":"LMFA05000147"},{"Metabolite":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate","Annotations":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=47.16, db=47.16, KEGG ID=C04584, METLIN ID=66215 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate","Ionization mode":"+","Mass":"151.0276","Retention Time":"1.327647","Score":"47.16","KEGG ID":"C04584","MS1 Composite Spectrum":"(152.0345, 6000.94)(169.0618, 5600.2)(170.0638, 919.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 N O3","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"9,10-epoxy-13-hydroxy-11-octadecenoic acid +1.2173529","Annotations":"9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=65.44, db=65.44, KEGG ID=C14834, METLIN ID=35864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-epoxy-13-hydroxy-11-octadecenoic acid +1.2173529","Ionization mode":"+","Mass":"312.2302","Retention Time":"1.2173529","Score":"65.44","KEGG ID":"C14834","MS1 Composite Spectrum":"(335.2158, 852.85)(313.238, 2772.0)(314.2392, 1012.24)(315.245, 1141.79)(330.2627, 830.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"9E,11-Dodecadienal","Annotations":"9E,11-Dodecadienal [ C12 H20 O, overall=48.55, db=48.55, Lipid ID=LMFA06000153, METLIN ID=46443 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9E,11-Dodecadienal","Ionization mode":"+","Mass":"180.1517","Retention Time":"1.1404706","Score":"48.55","KEGG ID":"","MS1 Composite Spectrum":"(181.1589, 4194.23)(182.1624, 1134.88)(198.1855, 26019.86)(199.1917, 8362.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O","Frequency":"17","HMP ID":"","LMP ID":"LMFA06000153"},{"Metabolite":"9Z,12E,15Z-octadecatrienoic acid","Annotations":"9Z,12E,15Z-octadecatrienoic acid [ C18 H30 O2, overall=76.74, db=76.74, METLIN ID=35016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9Z,12E,15Z-octadecatrienoic acid","Ionization mode":"+","Mass":"278.2247","Retention Time":"1.0987647","Score":"76.74","KEGG ID":"","MS1 Composite Spectrum":"(301.2149, 2675.68)(302.2184, 916.46)(279.2319, 5215.47)(280.2343, 1134.39)(296.2586, 27895.4)(297.2579, 5553.89)(574.4796, 1099.26)(557.4545, 1441.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O2","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"Brosimacutin B","Annotations":"Brosimacutin B [ C20 H22 O6, overall=61.81, db=61.81, Lipid ID=LMPK12140043, METLIN ID=52533 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Brosimacutin B","Ionization mode":"+","Mass":"375.1687","Retention Time":"1.0831176","Score":"61.81","KEGG ID":"","MS1 Composite Spectrum":"(376.1768, 6907.08)(377.1776, 2351.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O6","Frequency":"17","HMP ID":"","LMP ID":"LMPK12140043"},{"Metabolite":"C12 H27 N4 O3","Annotations":"[ C12 H27 N4 O3, overall=33.74, db=0.00, mfg=67.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H27 N4 O3","Ionization mode":"+","Mass":"275.2091","Retention Time":"1.1749412","Score":"33.74","KEGG ID":"","MS1 Composite Spectrum":"(298.1977, 708.64)(276.2167, 9472.5)(277.2197, 2512.16)(278.2066, 1101.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H27 N4 O3","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H38 N9 O9","Annotations":"[ C13 H38 N9 O9, overall=43.12, db=0.00, mfg=86.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H38 N9 O9","Ionization mode":"+","Mass":"464.2785","Retention Time":"5.8464704","Score":"43.12","KEGG ID":"","MS1 Composite Spectrum":"(465.286, 16413.91)(466.2881, 1793.87)(467.2985, 508.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H38 N9 O9","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H32 N2 O3","Annotations":"[ C18 H32 N2 O3, overall=49.87, db=0.00, mfg=99.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H32 N2 O3","Ionization mode":"+","Mass":"324.2413","Retention Time":"1.6841764","Score":"49.87","KEGG ID":"","MS1 Composite Spectrum":"(347.2302, 1852.57)(348.2338, 817.31)(325.2486, 53644.11)(326.252, 11430.02)(327.2533, 1343.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 N2 O3","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H39 N O4","Annotations":"[ C19 H39 N O4, overall=42.02, db=0.00, mfg=84.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H39 N O4","Ionization mode":"+","Mass":"345.2879","Retention Time":"1.095353","Score":"42.02","KEGG ID":"","MS1 Composite Spectrum":"(368.2783, 950.4)(346.2951, 9533.9)(347.2994, 2032.8)(363.3254, 586.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H58 N15 O3","Annotations":"[ C31 H58 N15 O3, overall=35.25, db=0.00, mfg=70.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H58 N15 O3","Ionization mode":"+","Mass":"688.4845","Retention Time":"5.0537653","Score":"35.25","KEGG ID":"","MS1 Composite Spectrum":"(689.4918, 2994.85)(690.4976, 1054.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H58 N15 O3","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H59 N8 O12","Annotations":"[ C31 H59 N8 O12, overall=49.68, db=0.00, mfg=99.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H59 N8 O12","Ionization mode":"+","Mass":"735.425","Retention Time":"5.2459407","Score":"49.68","KEGG ID":"","MS1 Composite Spectrum":"(736.4323, 30593.98)(737.4359, 11379.39)(738.4372, 3007.84)(739.4424, 213.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 N8 O12","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H58 N7 O3","Annotations":"[ C36 H58 N7 O3, overall=35.39, db=0.00, mfg=70.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H58 N7 O3","Ionization mode":"+","Mass":"636.4612","Retention Time":"4.7281766","Score":"35.39","KEGG ID":"","MS1 Composite Spectrum":"(637.4684, 3943.62)(638.4697, 1699.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H58 N7 O3","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H56 N11","Annotations":"[ C38 H56 N11, overall=36.03, db=0.00, mfg=72.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H56 N11","Ionization mode":"+","Mass":"666.4708","Retention Time":"4.9652357","Score":"36.03","KEGG ID":"","MS1 Composite Spectrum":"(667.4789, 2919.23)(668.4811, 1226.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H56 N11","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H73 N11","Annotations":"[ C38 H73 N11, overall=48.93, db=0.00, mfg=97.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H73 N11","Ionization mode":"+","Mass":"683.6055","Retention Time":"1.0245882","Score":"48.93","KEGG ID":"","MS1 Composite Spectrum":"(684.6127, 9033.24)(685.616, 4325.9)(686.6177, 1147.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H73 N11","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"D-?-Hydroxyglutaric acid","Annotations":"D-?-Hydroxyglutaric acid [ C5 H8 O5, overall=57.41, db=57.41, 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":"1.0508823","Score":"57.41","KEGG ID":"","MS1 Composite Spectrum":"(149.0452, 18851.57)(150.046, 2774.48)(151.0443, 1345.29)(297.0828, 70976.29)(298.0837, 19203.26)(299.081, 12441.81)(300.081, 2713.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O5","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] +1.1175295","Annotations":"DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] [ C45 H76 O5, overall=87.57, db=87.57, Lipid ID=LMGL02010246, METLIN ID=36788 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] +1.1175295","Ionization mode":"+","Mass":"696.5717","Retention Time":"1.1175295","Score":"87.57","KEGG ID":"","MS1 Composite Spectrum":"(719.5609, 6920.07)(720.564, 3001.15)(721.5679, 602.02)(697.5786, 1523.21)(698.5781, 990.79)(714.6059, 70463.85)(715.6089, 30374.13)(716.612, 7936.45)(717.6148, 1529.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H76 O5","Frequency":"17","HMP ID":"","LMP ID":"LMGL02010246"},{"Metabolite":"Dihydroxycarteolol M2 +3.5043528","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.05, db=83.05, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +3.5043528","Ionization mode":"+","Mass":"324.1686","Retention Time":"3.5043528","Score":"83.05","KEGG ID":"","MS1 Composite Spectrum":"(347.1579, 3867.14)(348.1631, 972.23)(325.1759, 9120.82)(326.1791, 1961.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"L-O-Methylthreonine","Annotations":"L-O-Methylthreonine [ C5 H11 N O3, overall=97.36, db=97.36, CAS ID=88642-93-7, METLIN ID=44769 ]","CAS Number":"88642-93-7","ChEBI ID":"","Compound Name":"L-O-Methylthreonine","Ionization mode":"+","Mass":"133.0736","Retention Time":"6.6881175","Score":"97.36","KEGG ID":"","MS1 Composite Spectrum":"(156.0641, 659.65)(134.081, 35592.9)(135.0844, 2654.85)(136.0889, 862.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin +1.5038234","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=99.62, db=99.62, 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 +1.5038234","Ionization mode":"+","Mass":"594.3417","Retention Time":"1.5038234","Score":"99.62","KEGG ID":"C05793","MS1 Composite Spectrum":"(617.3307, 13330.48)(618.3338, 4679.04)(619.3345, 1509.03)(595.3495, 380513.44)(596.3524, 145372.36)(597.3551, 30465.39)(598.3586, 4733.75)(599.3606, 423.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"17","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"Lys Ser Arg","Annotations":"Lys Ser Arg [ C15 H31 N7 O5, overall=52.66, db=52.66, METLIN ID=16224 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Ser Arg","Ionization mode":"+","Mass":"389.2413","Retention Time":"4.616118","Score":"52.66","KEGG ID":"","MS1 Composite Spectrum":"(390.2483, 4316.21)(391.2497, 1481.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 N7 O5","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"MG(20:1(11Z)/0:0/0:0)","Annotations":"MG(20:1(11Z)/0:0/0:0) [ C23 H44 O4, overall=98.65, db=98.65, METLIN ID=62355, HMP ID=HMDB11573 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(20:1(11Z)/0:0/0:0)","Ionization mode":"+","Mass":"401.3504","Retention Time":"4.306647","Score":"98.65","KEGG ID":"","MS1 Composite Spectrum":"(402.3576, 22040.34)(403.3612, 6000.94)(404.363, 1299.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 O4","Frequency":"17","HMP ID":"HMDB11573","LMP ID":""},{"Metabolite":"N1,N12-Diacetylspermine","Annotations":"N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=99.53, db=99.53, 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":"286.237","Retention Time":"9.388353","Score":"99.53","KEGG ID":"C03413","MS1 Composite Spectrum":"(287.2443, 98031.13)(288.2476, 16403.95)(289.2501, 1517.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 N4 O2","Frequency":"17","HMP ID":"HMDB02172","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=98.17, db=98.17, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate","Ionization mode":"+","Mass":"203.0796","Retention Time":"6.238411","Score":"98.17","KEGG ID":"C12986","MS1 Composite Spectrum":"(226.0692, 351131.72)(227.0721, 33001.66)(228.0748, 4841.25)(229.0805, 632.13)(429.1471, 18853.08)(430.1503, 3975.59)(204.087, 80855.3)(205.0906, 8325.69)(206.096, 1972.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"N8-Acetylspermidine +8.93847","Annotations":"N8-Acetylspermidine [ C9 H21 N3 O, overall=87.49, db=87.49, CAS ID=34450-15-2, KEGG ID=C01029, METLIN ID=24072 ]","CAS Number":"34450-15-2","ChEBI ID":"","Compound Name":"N8-Acetylspermidine +8.93847","Ionization mode":"+","Mass":"187.1686","Retention Time":"8.93847","Score":"87.49","KEGG ID":"C01029","MS1 Composite Spectrum":"(188.1759, 54761.75)(189.1788, 5626.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N3 O","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=82.59, db=82.59, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine","Ionization mode":"+","Mass":"252.0865","Retention Time":"3.0400004","Score":"82.59","KEGG ID":"C15586","MS1 Composite Spectrum":"(275.0754, 14192.96)(276.0792, 2117.79)(527.1607, 2586.03)(253.0935, 10725.01)(254.0978, 1768.29)(505.1786, 12286.28)(506.1825, 2878.56)(507.1839, 793.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"TG(8:0/8:0/8:0)","Annotations":"TG(8:0/8:0/8:0) [ C27 H50 O6, overall=77.74, db=77.74, 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":"487.3874","Retention Time":"1.0387647","Score":"77.74","KEGG ID":"C13044","MS1 Composite Spectrum":"(488.3944, 6360.34)(489.3983, 2099.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H50 O6","Frequency":"17","HMP ID":"HMDB11187","LMP ID":""},{"Metabolite":"?methasone valerate","Annotations":"?methasone valerate [ C27 H37 F O6, overall=85.28, db=85.28, CAS ID=2152-44-5, METLIN ID=3937 ]","CAS Number":"2152-44-5","ChEBI ID":"","Compound Name":"?methasone valerate","Ionization mode":"+","Mass":"493.2858","Retention Time":"3.6741874","Score":"85.28","KEGG ID":"","MS1 Composite Spectrum":"(494.2929, 10983.28)(495.2968, 3500.49)(496.2949, 1162.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H37 F O6","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"14-Fluoro-11Z-tetradecenyl acetate","Annotations":"14-Fluoro-11Z-tetradecenyl acetate [ C16 H29 F O2, overall=75.18, db=75.18, Lipid ID=LMFA05000378, METLIN ID=46329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"14-Fluoro-11Z-tetradecenyl acetate","Ionization mode":"+","Mass":"272.2147","Retention Time":"1.0871251","Score":"75.18","KEGG ID":"","MS1 Composite Spectrum":"(295.2048, 11291.37)(296.2115, 2146.51)(273.2212, 6214.58)(274.2278, 1974.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 F O2","Frequency":"16","HMP ID":"","LMP ID":"LMFA05000378"},{"Metabolite":"1517.7036@5.6935625","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1517.7036@5.6935625","Ionization mode":"+","Mass":"1517.7036","Retention Time":"5.6935625","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1518.7126, 2150.2)(1519.713, 1108.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +4.9695625","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=87.77, db=87.77, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +4.9695625","Ionization mode":"+","Mass":"143.0947","Retention Time":"4.9695625","Score":"87.77","KEGG ID":"","MS1 Composite Spectrum":"(144.102, 193742.75)(145.1051, 14924.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"16","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=98.07, db=98.07, 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":"304.1271","Retention Time":"6.0716867","Score":"98.07","KEGG ID":"C15485","MS1 Composite Spectrum":"(327.1157, 638.13)(305.1343, 21062.43)(306.1383, 3234.23)(307.1379, 725.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-tetracosanamidoethanesulfonic acid","Annotations":"2-tetracosanamidoethanesulfonic acid [ C26 H53 N O4 S, overall=43.70, db=43.70, CAS ID=807370-75-8, METLIN ID=3736 ]","CAS Number":"807370-75-8","ChEBI ID":"","Compound Name":"2-tetracosanamidoethanesulfonic acid","Ionization mode":"+","Mass":"475.3691","Retention Time":"1.108375","Score":"43.7","KEGG ID":"","MS1 Composite Spectrum":"(476.3768, 2344.23)(477.3869, 1041.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H53 N O4 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-dioxo-decanoic acid","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=63.66, db=63.66, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid","Ionization mode":"+","Mass":"217.1319","Retention Time":"1.207625","Score":"63.66","KEGG ID":"","MS1 Composite Spectrum":"(218.1392, 4773.62)(219.1377, 559.94)(220.141, 573.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"16","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3-Buten-1-amine","Annotations":"3-Buten-1-amine [ C4 H9 N, overall=85.52, db=85.52, KEGG ID=C12244, METLIN ID=69390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Buten-1-amine","Ionization mode":"+","Mass":"71.0734","Retention Time":"8.513562","Score":"85.52","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0806, 61189.88)(73.084, 2659.23)(89.1073, 76657.03)(90.11, 5968.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4-Guanidino-1-butanol","Annotations":"4-Guanidino-1-butanol [ C5 H13 N3 O, overall=87.32, db=87.32, KEGG ID=C17146, METLIN ID=71589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Guanidino-1-butanol","Ionization mode":"+","Mass":"131.1056","Retention Time":"5.4043746","Score":"87.32","KEGG ID":"C17146","MS1 Composite Spectrum":"(285.1986, 916.21)(132.1129, 74934.61)(133.1158, 4475.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N3 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"5?-Androstan-3?,17?-Diol","Annotations":"5?-Androstan-3?,17?-Diol [ C19 H32 O2, overall=71.76, db=71.76, CAS ID=, METLIN ID=43953 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Androstan-3?,17?-Diol","Ionization mode":"+","Mass":"292.2402","Retention Time":"1.081375","Score":"71.76","KEGG ID":"","MS1 Composite Spectrum":"(315.2259, 818.16)(293.2476, 10433.17)(294.2496, 3057.66)(310.2726, 1705.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"6-methyltetrahydropterin","Annotations":"6-methyltetrahydropterin [ C7 H11 N5 O, overall=56.99, db=56.99, CAS ID=942-41-6, METLIN ID=6572, HMP ID=HMDB02249 ]","CAS Number":"942-41-6","ChEBI ID":"","Compound Name":"6-methyltetrahydropterin","Ionization mode":"+","Mass":"181.0978","Retention Time":"2.784","Score":"56.99","KEGG ID":"","MS1 Composite Spectrum":"(182.1047, 9842.45)(183.1083, 2078.29)(184.0973, 2254.68)(380.2302, 790.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N5 O","Frequency":"16","HMP ID":"HMDB02249","LMP ID":""},{"Metabolite":"8-Hydroxyadenine","Annotations":"8-Hydroxyadenine [ C5 H5 N5 O, overall=80.65, db=80.65, 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":"151.0497","Retention Time":"3.8728752","Score":"80.65","KEGG ID":"","MS1 Composite Spectrum":"(152.057, 26533.52)(153.0645, 1860.35)(154.0518, 862.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N5 O","Frequency":"16","HMP ID":"HMDB00542","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=98.14, db=98.14, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid","Ionization mode":"+","Mass":"346.2363","Retention Time":"1.3774376","Score":"98.14","KEGG ID":"","MS1 Composite Spectrum":"(369.2249, 12612.1)(370.229, 2994.77)(371.2394, 578.98)(347.2427, 34313.35)(348.2464, 7383.6)(349.2478, 1829.65)(364.2696, 14364.43)(365.272, 3289.6)(366.2729, 887.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"16","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"all-trans-hexaprenyl diphosphate +4.4986877","Annotations":"all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=91.43, db=91.43, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-hexaprenyl diphosphate +4.4986877","Ionization mode":"+","Mass":"603.3459","Retention Time":"4.4986877","Score":"91.43","KEGG ID":"C01230","MS1 Composite Spectrum":"(604.3537, 18962.5)(605.3573, 5584.15)(606.3584, 1949.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"16","HMP ID":"","LMP ID":"LMPR03030005"},{"Metabolite":"Axisothiocyanate 3 +1.12825","Annotations":"Axisothiocyanate 3 [ C16 H25 N S, overall=68.54, db=68.54, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ]","CAS Number":"59633-81-7","ChEBI ID":"","Compound Name":"Axisothiocyanate 3 +1.12825","Ionization mode":"+","Mass":"263.1738","Retention Time":"1.12825","Score":"68.54","KEGG ID":"C17007","MS1 Composite Spectrum":"(286.1627, 708.46)(264.181, 7178.81)(265.1841, 1413.5)(266.1752, 700.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H20 O5","Annotations":"[ C12 H20 O5, overall=41.80, db=0.00, mfg=83.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H20 O5","Ionization mode":"+","Mass":"244.1319","Retention Time":"1.6451875","Score":"41.8","KEGG ID":"","MS1 Composite Spectrum":"(267.1214, 4290.28)(268.1239, 565.13)(269.1305, 874.84)(245.1387, 10717.74)(246.143, 1620.81)(262.1655, 2980.96)(263.1663, 1308.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H35 N4 S2","Annotations":"[ C14 H35 N4 S2, overall=38.55, db=0.00, mfg=77.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H35 N4 S2","Ionization mode":"+","Mass":"323.2325","Retention Time":"1.26275","Score":"38.55","KEGG ID":"","MS1 Composite Spectrum":"(346.2248, 758.31)(324.2384, 4727.69)(325.2412, 1342.9)(326.238, 847.92)(341.2677, 1359.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H35 N4 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H34 N3 O3","Annotations":"[ C15 H34 N3 O3, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H34 N3 O3","Ionization mode":"+","Mass":"304.2612","Retention Time":"1.16925","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(305.2674, 2309.02)(322.2951, 5144.27)(323.2972, 1663.98)(324.2797, 4403.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H34 N3 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H39 N4 O S2","Annotations":"[ C16 H39 N4 O S2, overall=35.77, db=0.00, mfg=71.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H39 N4 O S2","Ionization mode":"+","Mass":"367.2571","Retention Time":"1.2041875","Score":"35.77","KEGG ID":"","MS1 Composite Spectrum":"(368.2646, 3933.43)(369.265, 1461.46)(370.2627, 918.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H39 N4 O S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H14 N O3 S2","Annotations":"[ C18 H14 N O3 S2, overall=34.96, db=0.00, mfg=69.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H14 N O3 S2","Ionization mode":"+","Mass":"356.0434","Retention Time":"1.1019374","Score":"34.96","KEGG ID":"","MS1 Composite Spectrum":"(357.0503, 8432.19)(358.0501, 2981.99)(359.0468, 1880.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 N O3 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H47 N16 O8","Annotations":"[ C19 H47 N16 O8, overall=48.01, db=0.00, mfg=96.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H47 N16 O8","Ionization mode":"+","Mass":"627.3756","Retention Time":"6.954313","Score":"48.01","KEGG ID":"","MS1 Composite Spectrum":"(628.3829, 57340.16)(629.3861, 14056.08)(630.3894, 1337.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H47 N16 O8","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H26 N11 O3 S2","Annotations":"[ C22 H26 N11 O3 S2, overall=43.40, db=0.00, mfg=86.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H26 N11 O3 S2","Ionization mode":"+","Mass":"556.1672","Retention Time":"1.0386873","Score":"43.4","KEGG ID":"","MS1 Composite Spectrum":"(557.175, 26571.59)(558.1731, 9383.27)(559.172, 3492.83)(560.1669, 825.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 N11 O3 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H47 N8 O","Annotations":"[ C27 H47 N8 O, overall=40.36, db=0.00, mfg=80.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H47 N8 O","Ionization mode":"+","Mass":"499.3871","Retention Time":"1.0895","Score":"40.36","KEGG ID":"","MS1 Composite Spectrum":"(500.3943, 14335.96)(501.3978, 4629.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H47 N8 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H56 N15 O2","Annotations":"[ C30 H56 N15 O2, overall=36.93, db=0.00, mfg=73.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H56 N15 O2","Ionization mode":"+","Mass":"658.4746","Retention Time":"4.820875","Score":"36.93","KEGG ID":"","MS1 Composite Spectrum":"(659.4816, 4125.06)(660.4862, 1443.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H56 N15 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H28 N26 S2","Annotations":"[ C33 H28 N26 S2, overall=41.83, db=0.00, mfg=83.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H28 N26 S2","Ionization mode":"+","Mass":"852.2418","Retention Time":"1.016875","Score":"41.83","KEGG ID":"","MS1 Composite Spectrum":"(853.2504, 43030.03)(854.2483, 22177.84)(855.2469, 10127.2)(856.2426, 4463.91)(857.233, 1633.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H28 N26 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H22 Cl N3 O","Annotations":"[ C43 H22 Cl N3 O, overall=39.85, db=0.00, mfg=79.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H22 Cl N3 O","Ionization mode":"+","Mass":"631.1495","Retention Time":"1.0689375","Score":"39.85","KEGG ID":"","MS1 Composite Spectrum":"(632.1545, 3815.67)(633.1539, 2299.36)(634.1516, 1564.51)(635.1494, 598.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H22 Cl N3 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H10","Annotations":"[ C7 H10, overall=43.05, db=0.00, mfg=86.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H10","Ionization mode":"+","Mass":"94.0781","Retention Time":"1.142875","Score":"43.05","KEGG ID":"","MS1 Composite Spectrum":"(95.0855, 13641.74)(96.0879, 1109.41)(189.1613, 712.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylstilbestrol diphosphate","Annotations":"Diethylstilbestrol diphosphate [ C18 H22 O8 P2, overall=49.92, db=49.92, CAS ID=522-40-7, KEGG ID=C08145, METLIN ID=607 ]","CAS Number":"522-40-7","ChEBI ID":"","Compound Name":"Diethylstilbestrol diphosphate","Ionization mode":"+","Mass":"428.0814","Retention Time":"1.040125","Score":"49.92","KEGG ID":"C08145","MS1 Composite Spectrum":"(429.0885, 7873.28)(430.0893, 3614.24)(431.0789, 3258.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O8 P2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Docosahexaenoyl Serotonin","Annotations":"Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=55.40, db=55.40, CAS ID=283601-58-1, METLIN ID=62951 ]","CAS Number":"283601-58-1","ChEBI ID":"","Compound Name":"Docosahexaenoyl Serotonin","Ionization mode":"+","Mass":"508.3052","Retention Time":"6.1813126","Score":"55.4","KEGG ID":"","MS1 Composite Spectrum":"(509.3117, 14446.74)(510.3159, 2729.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 N2 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"ent-Corey PG-Lactone Diol","Annotations":"ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=73.84, db=73.84, METLIN ID=64780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Corey PG-Lactone Diol","Ionization mode":"+","Mass":"268.1679","Retention Time":"1.3035","Score":"73.84","KEGG ID":"","MS1 Composite Spectrum":"(269.1757, 3627.45)(270.1743, 726.65)(286.2015, 2053.98)(554.3689, 1065.36)(555.362, 530.81)(556.382, 628.71)(537.3469, 979.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=91.87, db=91.87, 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":"590.309","Retention Time":"1.1900002","Score":"91.87","KEGG ID":"C05794","MS1 Composite Spectrum":"(613.2987, 723.88)(591.316, 31113.39)(592.32, 10017.87)(593.3236, 2490.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"16","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"L-Dopa","Annotations":"L-Dopa [ C9 H11 N O4, overall=97.36, db=97.36, 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":"214.0957","Retention Time":"2.780875","Score":"97.36","KEGG ID":"C00355","MS1 Composite Spectrum":"(215.103, 50490.82)(216.1069, 5228.6)(217.1071, 991.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4","Frequency":"16","HMP ID":"HMDB00181","LMP ID":""},{"Metabolite":"Nafoxidine","Annotations":"Nafoxidine [ C29 H31 N O2, overall=43.72, db=43.72, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ]","CAS Number":"1845-11-0","ChEBI ID":"","Compound Name":"Nafoxidine","Ionization mode":"+","Mass":"442.2654","Retention Time":"5.7063756","Score":"43.72","KEGG ID":"C14212","MS1 Composite Spectrum":"(443.2725, 14725.45)(444.2759, 2353.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H31 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"N-methyl hexanamide","Annotations":"N-methyl hexanamide [ C7 H15 N O, overall=80.63, db=80.63, Lipid ID=LMFA08020142, METLIN ID=75523 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methyl hexanamide","Ionization mode":"+","Mass":"146.1418","Retention Time":"8.942374","Score":"80.63","KEGG ID":"","MS1 Composite Spectrum":"(147.1491, 7158.16)(148.1528, 926.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O","Frequency":"16","HMP ID":"","LMP ID":"LMFA08020142"},{"Metabolite":"Pro Arg Asn","Annotations":"Pro Arg Asn [ C15 H27 N7 O5, overall=63.83, db=63.83, METLIN ID=17245 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Arg Asn","Ionization mode":"+","Mass":"385.2067","Retention Time":"1.1016248","Score":"63.83","KEGG ID":"","MS1 Composite Spectrum":"(386.2139, 3649.14)(387.2154, 2173.08)(388.217, 1416.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N7 O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Remikiren","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=78.60, db=78.60, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren","Ionization mode":"+","Mass":"647.3722","Retention Time":"4.2962503","Score":"78.6","KEGG ID":"C07465","MS1 Composite Spectrum":"(648.3793, 7540.3)(649.383, 1986.46)(650.3887, 538.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Ribonic acid","Annotations":"Ribonic acid [ C5 H10 O6, overall=71.86, db=71.86, Lipid ID=LMFA01050411, CAS ID=17812-24-7, KEGG ID=C01685, METLIN ID=3290, HMP ID=HMDB00867 ]","CAS Number":"17812-24-7","ChEBI ID":"","Compound Name":"Ribonic acid","Ionization mode":"+","Mass":"166.0484","Retention Time":"1.049875","Score":"71.86","KEGG ID":"C01685","MS1 Composite Spectrum":"(167.0555, 16849.04)(168.0586, 2576.8)(169.0566, 1469.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O6","Frequency":"16","HMP ID":"HMDB00867","LMP ID":"LMFA01050411"},{"Metabolite":"Tauroursocholic acid +3.881875","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=78.55, db=78.55, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid +3.881875","Ionization mode":"+","Mass":"515.2939","Retention Time":"3.881875","Score":"78.55","KEGG ID":"","MS1 Composite Spectrum":"(516.3012, 36720.46)(517.3044, 9097.49)(518.3092, 2406.18)(519.3062, 235.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"16","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.9082668","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=99.59, db=99.59, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.9082668","Ionization mode":"+","Mass":"99.0684","Retention Time":"1.9082668","Score":"99.59","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0757, 88246.09)(101.0792, 5652.82)(102.0795, 600.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1219.3354@1.0075334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1219.3354@1.0075334","Ionization mode":"+","Mass":"1219.3354","Retention Time":"1.0075334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1220.3428, 6978.01)(1221.3438, 7679.02)(1222.3427, 8602.86)(1223.342, 5647.47)(1224.3401, 3925.68)(1225.3395, 2357.53)(1226.336, 1048.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid +6.1390667","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=98.56, db=98.56, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ]","CAS Number":"74235-24-8","ChEBI ID":"","Compound Name":"2'-Deoxymugineic acid +6.1390667","Ionization mode":"+","Mass":"304.1273","Retention Time":"6.1390667","Score":"98.56","KEGG ID":"C15485","MS1 Composite Spectrum":"(327.1164, 2612.35)(305.1345, 29183.95)(306.1376, 3627.9)(307.1413, 852.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"15","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=91.53, db=91.53, 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":"167.1061","Retention Time":"5.009001","Score":"91.53","KEGG ID":"C10916","MS1 Composite Spectrum":"(168.1133, 74734.04)(169.1165, 6696.03)(170.1278, 2048.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylpyridine","Annotations":"2-Methylpyridine [ C6 H7 N, overall=99.88, db=99.88, 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":"93.0577","Retention Time":"5.7421327","Score":"99.88","KEGG ID":"C14447","MS1 Composite Spectrum":"(94.0652, 643993.5)(95.0683, 47439.85)(96.0724, 1745.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deoxyguanosine","Annotations":"3-Deoxyguanosine [ C10 H13 N5 O4, overall=86.12, db=86.12, CAS ID=3608-58-0, METLIN ID=4149 ]","CAS Number":"3608-58-0","ChEBI ID":"","Compound Name":"3-Deoxyguanosine","Ionization mode":"+","Mass":"267.0971","Retention Time":"3.8767998","Score":"86.12","KEGG ID":"","MS1 Composite Spectrum":"(290.0861, 9014.81)(291.0892, 1321.6)(268.1043, 22919.64)(269.1074, 2972.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"3R-hydroxy-tetradecanoic acid","Annotations":"3R-hydroxy-tetradecanoic acid [ C14 H28 O3, overall=80.97, db=80.97, METLIN ID=35675 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3R-hydroxy-tetradecanoic acid","Ionization mode":"+","Mass":"244.2027","Retention Time":"1.3156667","Score":"80.97","KEGG ID":"","MS1 Composite Spectrum":"(267.1953, 3423.43)(268.2001, 957.93)(245.2114, 7381.73)(246.2155, 1457.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxovalproic acid +6.3677998","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=99.23, db=99.23, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid +6.3677998","Ionization mode":"+","Mass":"175.1209","Retention Time":"6.3677998","Score":"99.23","KEGG ID":"C16655","MS1 Composite Spectrum":"(176.1282, 118344.25)(177.1318, 11934.57)(178.1329, 1939.43)(351.2511, 708.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"6-O-Methylguanine","Annotations":"6-O-Methylguanine [ C6 H7 N5 O, overall=92.66, db=92.66, CAS ID=20535-83-5, METLIN ID=64619 ]","CAS Number":"20535-83-5","ChEBI ID":"","Compound Name":"6-O-Methylguanine","Ionization mode":"+","Mass":"165.0653","Retention Time":"3.8748665","Score":"92.66","KEGG ID":"","MS1 Composite Spectrum":"(188.0551, 1318.3)(166.0728, 115540.59)(167.0769, 10045.1)(168.0772, 849.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N5 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Atraton","Annotations":"Atraton [ C9 H17 N5 O, overall=61.90, db=61.90, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ]","CAS Number":"1610-17-9","ChEBI ID":"","Compound Name":"Atraton","Ionization mode":"+","Mass":"233.1267","Retention Time":"6.6391344","Score":"61.9","KEGG ID":"C19098","MS1 Composite Spectrum":"(234.134, 2350.77)(235.1362, 750.85)(236.1276, 511.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N5 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"B-(4-Fluorobenzoyl)propionic acid +7.5972004","Annotations":"B-(4-Fluorobenzoyl)propionic acid [ C10 H9 F O3, overall=83.69, db=83.69, CAS ID=366-77-8, METLIN ID=1287 ]","CAS Number":"366-77-8","ChEBI ID":"","Compound Name":"B-(4-Fluorobenzoyl)propionic acid +7.5972004","Ionization mode":"+","Mass":"218.0361","Retention Time":"7.5972004","Score":"83.69","KEGG ID":"","MS1 Composite Spectrum":"(219.0434, 11505.41)(220.0455, 1318.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 F O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Bicalutamide","Annotations":"Bicalutamide [ C18 H14 F4 N2 O4 S, overall=61.69, db=61.69, CAS ID=90357-06-5, KEGG ID=C08160, METLIN ID=557 ]","CAS Number":"90357-06-5","ChEBI ID":"","Compound Name":"Bicalutamide","Ionization mode":"+","Mass":"430.0611","Retention Time":"1.0864666","Score":"61.69","KEGG ID":"C08160","MS1 Composite Spectrum":"(431.0686, 7580.91)(432.0688, 2959.8)(433.0651, 2154.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 F4 N2 O4 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Bullatacinone","Annotations":"Bullatacinone [ C37 H66 O7, overall=40.56, db=40.56, CAS ID=123012-00-0, KEGG ID=C08470, METLIN ID=67001 ]","CAS Number":"123012-00-0","ChEBI ID":"","Compound Name":"Bullatacinone","Ionization mode":"+","Mass":"644.4587","Retention Time":"4.8644004","Score":"40.56","KEGG ID":"C08470","MS1 Composite Spectrum":"(645.4666, 2780.34)(646.4659, 1168.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H66 O7","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H11 N5 O","Annotations":"[ C11 H11 N5 O, overall=39.84, db=0.00, mfg=79.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H11 N5 O","Ionization mode":"+","Mass":"229.0957","Retention Time":"2.8344002","Score":"39.84","KEGG ID":"","MS1 Composite Spectrum":"(252.0859, 910.43)(230.1028, 10228.7)(231.1071, 1703.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O4","Annotations":"[ C17 H24 N2 O4, overall=49.32, db=0.00, mfg=98.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O4","Ionization mode":"+","Mass":"320.1737","Retention Time":"1.8541334","Score":"49.32","KEGG ID":"","MS1 Composite Spectrum":"(343.1625, 4439.89)(344.1648, 1228.57)(345.1496, 946.0)(663.3364, 2339.08)(664.3391, 1211.23)(321.181, 58254.41)(322.1842, 12541.12)(323.1894, 1526.51)(641.3534, 9830.36)(642.358, 3572.53)(643.3562, 776.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H39 N4","Annotations":"[ C20 H39 N4, overall=41.77, db=0.00, mfg=83.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H39 N4","Ionization mode":"+","Mass":"335.3178","Retention Time":"1.1846668","Score":"41.77","KEGG ID":"","MS1 Composite Spectrum":"(358.299, 810.45)(336.325, 20705.67)(337.3279, 5464.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H39 N4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H37 N S","Annotations":"[ C23 H37 N S, overall=36.77, db=0.00, mfg=73.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H37 N S","Ionization mode":"+","Mass":"359.2663","Retention Time":"1.075","Score":"36.77","KEGG ID":"","MS1 Composite Spectrum":"(360.2743, 8409.28)(361.2763, 2571.46)(362.2669, 1323.56)(377.3029, 1299.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H37 N S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H49 N O13","Annotations":"[ C24 H49 N O13, overall=49.67, db=0.00, mfg=99.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H49 N O13","Ionization mode":"+","Mass":"559.3202","Retention Time":"4.157867","Score":"49.67","KEGG ID":"","MS1 Composite Spectrum":"(560.3274, 32089.39)(561.3304, 8476.13)(562.3334, 2205.43)(563.3345, 415.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H49 N O13","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H57 N O2 S2","Annotations":"[ C29 H57 N O2 S2, overall=43.69, db=0.00, mfg=87.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H57 N O2 S2","Ionization mode":"+","Mass":"515.3822","Retention Time":"1.1456","Score":"43.69","KEGG ID":"","MS1 Composite Spectrum":"(516.3893, 13014.84)(517.3929, 4180.32)(518.4005, 1925.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H57 N O2 S2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H57 N4 S","Annotations":"[ C32 H57 N4 S, overall=34.84, db=0.00, mfg=69.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H57 N4 S","Ionization mode":"+","Mass":"529.434","Retention Time":"1.1052667","Score":"34.84","KEGG ID":"","MS1 Composite Spectrum":"(530.4406, 8115.42)(531.4424, 2650.6)(532.4263, 1807.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H57 N4 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H56 N4 O3","Annotations":"[ C36 H56 N4 O3, overall=37.28, db=0.00, mfg=74.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H56 N4 O3","Ionization mode":"+","Mass":"592.4351","Retention Time":"4.4074664","Score":"37.28","KEGG ID":"","MS1 Composite Spectrum":"(593.4424, 2988.76)(594.4462, 1152.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H56 N4 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H16 N3 O3","Annotations":"[ C6 H16 N3 O3, overall=31.82, db=0.00, mfg=63.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H16 N3 O3","Ionization mode":"+","Mass":"178.1204","Retention Time":"1.3716667","Score":"31.82","KEGG ID":"","MS1 Composite Spectrum":"(179.128, 4962.02)(180.133, 1062.14)(181.1227, 979.52)(196.1523, 2594.54)(197.1561, 484.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H16 N3 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H17 N O3","Annotations":"[ C7 H17 N O3, overall=41.14, db=0.00, mfg=82.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H17 N O3","Ionization mode":"+","Mass":"163.1208","Retention Time":"6.0869994","Score":"41.14","KEGG ID":"","MS1 Composite Spectrum":"(186.1132, 855.91)(164.128, 10731.33)(165.1314, 903.16)(166.1275, 698.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Carmamycin A","Annotations":"Carmamycin A [ C25 H45 N3 O6 S, overall=49.21, db=49.21, METLIN ID=65481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Carmamycin A","Ionization mode":"+","Mass":"532.3332","Retention Time":"6.485866","Score":"49.21","KEGG ID":"","MS1 Composite Spectrum":"(533.3402, 6064.42)(534.3423, 1206.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N3 O6 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Cymoxanil","Annotations":"Cymoxanil [ C7 H10 N4 O3, overall=77.44, db=77.44, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ]","CAS Number":"57966-95-7","ChEBI ID":"","Compound Name":"Cymoxanil","Ionization mode":"+","Mass":"198.076","Retention Time":"3.1047332","Score":"77.44","KEGG ID":"C18498","MS1 Composite Spectrum":"(221.0656, 2055.11)(222.0759, 597.57)(419.1381, 877.08)(199.0831, 30878.58)(200.0884, 2833.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylcarbazide","Annotations":"Diphenylcarbazide [ C13 H14 N4 O, overall=42.45, db=42.45, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ]","CAS Number":"140-22-7","ChEBI ID":"","Compound Name":"Diphenylcarbazide","Ionization mode":"+","Mass":"242.1164","Retention Time":"1.0828665","Score":"42.45","KEGG ID":"C11232","MS1 Composite Spectrum":"(243.1229, 3941.77)(260.1498, 2161.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"DMPO +1.6536001","Annotations":"DMPO [ C6 H11 N O, overall=99.73, db=99.73, CAS ID=3317-61-1, METLIN ID=64638 ]","CAS Number":"3317-61-1","ChEBI ID":"","Compound Name":"DMPO +1.6536001","Ionization mode":"+","Mass":"113.0839","Retention Time":"1.6536001","Score":"99.73","KEGG ID":"","MS1 Composite Spectrum":"(114.0913, 165770.98)(115.0947, 10925.86)(116.0997, 1074.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Heptaminol","Annotations":"Heptaminol [ C8 H19 N O, overall=87.55, db=87.55, CAS ID=543-15-7, METLIN ID=44338 ]","CAS Number":"543-15-7","ChEBI ID":"","Compound Name":"Heptaminol","Ionization mode":"+","Mass":"145.1467","Retention Time":"6.0512004","Score":"87.55","KEGG ID":"","MS1 Composite Spectrum":"(146.154, 46913.0)(147.1574, 4726.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +6.744867","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=98.75, db=98.75, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +6.744867","Ionization mode":"+","Mass":"195.09","Retention Time":"6.744867","Score":"98.75","KEGG ID":"C18622","MS1 Composite Spectrum":"(218.0783, 847.55)(196.0973, 313671.47)(197.1003, 35684.73)(198.1044, 3459.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +6.6362667","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=84.58, db=84.58, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +6.6362667","Ionization mode":"+","Mass":"228.1479","Retention Time":"6.6362667","Score":"84.58","KEGG ID":"","MS1 Composite Spectrum":"(229.1546, 21259.86)(230.1585, 3218.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"15","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"Mequitazine","Annotations":"Mequitazine [ C20 H22 N2 S, overall=58.72, db=58.72, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ]","CAS Number":"29216-28-2","ChEBI ID":"","Compound Name":"Mequitazine","Ionization mode":"+","Mass":"322.1532","Retention Time":"2.9365335","Score":"58.72","KEGG ID":"C12755","MS1 Composite Spectrum":"(345.1421, 5690.53)(323.1601, 39768.54)(324.1637, 8494.05)(645.3143, 2015.11)(646.3166, 1598.74)(647.3191, 933.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Militarinone A","Annotations":"Militarinone A [ C26 H37 N O6, overall=52.14, db=52.14, KEGG ID=C12333, METLIN ID=69433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone A","Ionization mode":"+","Mass":"459.2626","Retention Time":"1.0910666","Score":"52.14","KEGG ID":"C12333","MS1 Composite Spectrum":"(460.2731, 6643.35)(461.2741, 2027.03)(462.2808, 1293.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H37 N O6","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Muscimol","Annotations":"Muscimol [ C4 H6 N2 O2, overall=98.94, db=98.94, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ]","CAS Number":"2763-96-4","ChEBI ID":"","Compound Name":"Muscimol","Ionization mode":"+","Mass":"114.043","Retention Time":"2.1568","Score":"98.94","KEGG ID":"C08311","MS1 Composite Spectrum":"(115.0503, 32075.15)(116.0531, 1404.24)(117.0549, 544.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N2 O2","Frequency":"15","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=64.67, db=64.67, Lipid ID=LMFA08020053, METLIN ID=36721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine","Ionization mode":"+","Mass":"486.2918","Retention Time":"6.057066","Score":"64.67","KEGG ID":"","MS1 Composite Spectrum":"(487.2991, 13459.9)(488.3025, 2520.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N2 O3 S","Frequency":"15","HMP ID":"","LMP ID":"LMFA08020053"},{"Metabolite":"N-isovalerylglycine","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=87.39, db=87.39, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine","Ionization mode":"+","Mass":"159.0897","Retention Time":"2.1927335","Score":"87.39","KEGG ID":"","MS1 Composite Spectrum":"(160.0969, 26614.91)(161.1003, 2350.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"N-oleoyl GABA","Annotations":"N-oleoyl GABA [ C22 H41 N O3, overall=76.58, db=76.58, Lipid ID=LMFA08020104, METLIN ID=75486 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl GABA","Ionization mode":"+","Mass":"367.3085","Retention Time":"1.141","Score":"76.58","KEGG ID":"","MS1 Composite Spectrum":"(368.3156, 6027.63)(369.3188, 1874.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H41 N O3","Frequency":"15","HMP ID":"","LMP ID":"LMFA08020104"},{"Metabolite":"Ophiopogonin B","Annotations":"Ophiopogonin B [ C39 H62 O12, overall=66.73, db=66.73, CAS ID=38971-41-4, KEGG ID=C17038, METLIN ID=71516 ]","CAS Number":"38971-41-4","ChEBI ID":"","Compound Name":"Ophiopogonin B","Ionization mode":"+","Mass":"739.4561","Retention Time":"5.5292664","Score":"66.73","KEGG ID":"C17038","MS1 Composite Spectrum":"(740.4631, 15395.94)(741.4665, 5199.11)(742.4699, 1414.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H62 O12","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Pilosine","Annotations":"Pilosine [ C16 H18 N2 O3, overall=98.87, db=98.87, CAS ID=13640-28-3, KEGG ID=C10610, METLIN ID=68426 ]","CAS Number":"13640-28-3","ChEBI ID":"","Compound Name":"Pilosine","Ionization mode":"+","Mass":"286.1318","Retention Time":"1.2093999","Score":"98.87","KEGG ID":"C10610","MS1 Composite Spectrum":"(287.139, 25220.66)(288.1426, 4773.35)(289.1446, 952.05)(573.2688, 644.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidione +2.718","Annotations":"Piperidione [ C9 H15 N O2, overall=98.44, db=98.44, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ]","CAS Number":"77-03-2","ChEBI ID":"","Compound Name":"Piperidione +2.718","Ionization mode":"+","Mass":"186.1372","Retention Time":"2.718","Score":"98.44","KEGG ID":"C17730","MS1 Composite Spectrum":"(187.1446, 167418.73)(188.1478, 18196.57)(189.1503, 1622.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"PS(O-20:0/0:0)","Annotations":"PS(O-20:0/0:0) [ C26 H54 N O8 P, overall=56.39, db=56.39, Lipid ID=LMGP03060001, METLIN ID=78861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-20:0/0:0)","Ionization mode":"+","Mass":"561.3362","Retention Time":"6.5535336","Score":"56.39","KEGG ID":"","MS1 Composite Spectrum":"(562.3433, 43078.75)(563.3466, 7873.68)(564.3506, 841.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H54 N O8 P","Frequency":"15","HMP ID":"","LMP ID":"LMGP03060001"},{"Metabolite":"Rubraflavone C","Annotations":"Rubraflavone C [ C30 H34 O6, overall=62.09, db=62.09, Lipid ID=LMPK12110900, METLIN ID=49328 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Rubraflavone C","Ionization mode":"+","Mass":"245.1199","Retention Time":"9.347866","Score":"62.09","KEGG ID":"","MS1 Composite Spectrum":"(246.1281, 2122.89)(247.1282, 914.19)(491.2462, 7449.8)(492.2484, 1912.51)(493.2468, 1016.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H34 O6","Frequency":"15","HMP ID":"","LMP ID":"LMPK12110900"},{"Metabolite":"Solanidine","Annotations":"Solanidine [ C27 H43 N O, overall=86.07, db=86.07, Lipid ID=LMST01150007, KEGG ID=C06543, METLIN ID=41808 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Solanidine","Ionization mode":"+","Mass":"397.3339","Retention Time":"4.241467","Score":"86.07","KEGG ID":"C06543","MS1 Composite Spectrum":"(398.3413, 58201.11)(399.3444, 16660.33)(400.3549, 5111.54)(401.3592, 1107.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O","Frequency":"15","HMP ID":"","LMP ID":"LMST01150007"},{"Metabolite":"Tauroursocholic acid +3.9862664","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=77.03, db=77.03, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid +3.9862664","Ionization mode":"+","Mass":"515.2937","Retention Time":"3.9862664","Score":"77.03","KEGG ID":"","MS1 Composite Spectrum":"(516.3015, 14323.51)(517.3047, 3510.68)(518.3079, 1224.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"15","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Trichostatin A +1.3358667","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=76.00, db=76.00, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +1.3358667","Ionization mode":"+","Mass":"302.1627","Retention Time":"1.3358667","Score":"76","KEGG ID":"","MS1 Composite Spectrum":"(303.1703, 17297.98)(304.1725, 3566.62)(305.1802, 2021.38)(320.2007, 913.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"15","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Val Lys","Annotations":"Val Lys [ C11 H23 N3 O3, overall=99.50, db=99.50, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys","Ionization mode":"+","Mass":"245.174","Retention Time":"9.259067","Score":"99.5","KEGG ID":"","MS1 Composite Spectrum":"(246.1814, 63455.28)(247.1845, 9069.26)(248.1862, 1088.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.5564287","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=85.50, db=85.50, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.5564287","Ionization mode":"+","Mass":"99.0683","Retention Time":"1.5564287","Score":"85.5","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0756, 15851.6)(101.0786, 1347.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"14","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=76.99, db=76.99, KEGG ID=C15383, METLIN ID=70853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(5-Phenyl-1,2,4-triazol-3-yl)urea","Ionization mode":"+","Mass":"203.0801","Retention Time":"3.3444288","Score":"76.99","KEGG ID":"C15383","MS1 Composite Spectrum":"(204.0872, 9908.6)(205.0924, 1425.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N5 O","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1381.7291@5.6907144","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1381.7291@5.6907144","Ionization mode":"+","Mass":"1381.7291","Retention Time":"5.6907144","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1382.7357, 3572.72)(1383.7397, 874.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol","Annotations":"2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol [ C18 H18 N2 O2, overall=82.40, db=82.40, CAS ID=1038-81-9, KEGG ID=C15193, METLIN ID=70682 ]","CAS Number":"1038-81-9","ChEBI ID":"","Compound Name":"2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol","Ionization mode":"+","Mass":"294.1377","Retention Time":"1.3210001","Score":"82.4","KEGG ID":"C15193","MS1 Composite Spectrum":"(295.1447, 9470.24)(296.1488, 2044.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 N2 O2","Frequency":"14","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=80.68, db=80.68, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone","Ionization mode":"+","Mass":"388.1158","Retention Time":"1.2432144","Score":"80.68","KEGG ID":"","MS1 Composite Spectrum":"(411.1055, 1201.75)(389.1227, 10350.35)(390.127, 2517.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"14","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-hydroxy-4- (methylthio) butyric acid","Annotations":"2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=97.51, db=97.51, 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":"150.0352","Retention Time":"3.403857","Score":"97.51","KEGG ID":"","MS1 Composite Spectrum":"(173.0243, 3011.41)(151.0425, 16695.73)(152.0454, 1494.81)(153.0392, 1048.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-docosanoic acid +3.9759285","Annotations":"2-oxo-docosanoic acid [ C22 H42 O3, overall=70.16, db=70.16, METLIN ID=35830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-docosanoic acid +3.9759285","Ionization mode":"+","Mass":"371.3397","Retention Time":"3.9759285","Score":"70.16","KEGG ID":"","MS1 Composite Spectrum":"(372.3475, 4803.68)(373.3496, 1651.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one","Annotations":"3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one [ C26 H44 O4, overall=91.27, db=91.27, Lipid ID=LMST04020001, METLIN ID=84749 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one","Ionization mode":"+","Mass":"437.3502","Retention Time":"1.3364285","Score":"91.27","KEGG ID":"","MS1 Composite Spectrum":"(438.3575, 11606.36)(439.3614, 4306.41)(440.3644, 955.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H44 O4","Frequency":"14","HMP ID":"","LMP ID":"LMST04020001"},{"Metabolite":"3-Butylidene-7-hydroxyphthalide","Annotations":"3-Butylidene-7-hydroxyphthalide [ C12 H12 O3, overall=80.57, db=80.57, 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":"204.0793","Retention Time":"1.0616429","Score":"80.57","KEGG ID":"C09921","MS1 Composite Spectrum":"(205.0864, 7333.23)(206.0905, 1251.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-1-indanone","Annotations":"3-Hydroxy-1-indanone [ C9 H8 O2, overall=74.05, db=74.05, 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":"148.0527","Retention Time":"1.1414286","Score":"74.05","KEGG ID":"C07720","MS1 Composite Spectrum":"(149.06, 8452.2)(150.063, 1473.85)(166.0877, 1304.83)(314.1428, 692.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O2","Frequency":"14","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=58.11, db=58.11, 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":"223.0961","Retention Time":"4.029357","Score":"58.11","KEGG ID":"C19602","MS1 Composite Spectrum":"(224.1033, 4574.29)(225.1101, 1121.47)(226.109, 806.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"557.4641@1.0901428","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"557.4641@1.0901428","Ionization mode":"+","Mass":"557.4641","Retention Time":"1.0901428","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(558.4698, 3965.15)(559.472, 2980.85)(560.4737, 1393.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"592.1499@1.0271429","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"592.1499@1.0271429","Ionization mode":"+","Mass":"592.1499","Retention Time":"1.0271429","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(593.1584, 3874.97)(594.1596, 2496.87)(595.1401, 7736.36)(596.1414, 4418.92)(597.1364, 3773.88)(610.1836, 12121.45)(611.1839, 8241.54)(612.1668, 23856.21)(613.1663, 13037.92)(614.163, 10339.35)(615.1633, 3929.46)(616.1587, 1927.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide","Annotations":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide [ C9 H14 N4 O6, overall=57.89, db=57.89, KEGG ID=C04663, METLIN ID=66234 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide","Ionization mode":"+","Mass":"296.0754","Retention Time":"1.0512141","Score":"57.89","KEGG ID":"C04663","MS1 Composite Spectrum":"(297.0827, 34348.74)(298.0839, 9246.91)(299.0807, 6412.24)(300.0816, 948.59)(593.1584, 775.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O6","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Anandamide (20:2, n-6)","Annotations":"Anandamide (20:2, n-6) [ C22 H41 N O2, overall=42.69, db=42.69, Lipid ID=LMFA08040002, METLIN ID=36738 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anandamide (20:2, n-6)","Ionization mode":"+","Mass":"351.3113","Retention Time":"1.1077143","Score":"42.69","KEGG ID":"","MS1 Composite Spectrum":"(725.6094, 4103.09)(726.6144, 2003.88)(727.6186, 859.21)(352.3204, 1722.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H41 N O2","Frequency":"14","HMP ID":"","LMP ID":"LMFA08040002"},{"Metabolite":"Brosimacutin B +1.0826429","Annotations":"Brosimacutin B [ C20 H22 O6, overall=75.23, db=75.23, Lipid ID=LMPK12140043, METLIN ID=52533 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Brosimacutin B +1.0826429","Ionization mode":"+","Mass":"358.1418","Retention Time":"1.0826429","Score":"75.23","KEGG ID":"","MS1 Composite Spectrum":"(359.1499, 1395.94)(376.1758, 7402.61)(377.1768, 1977.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O6","Frequency":"14","HMP ID":"","LMP ID":"LMPK12140043"},{"Metabolite":"C13 H28 O3 S2","Annotations":"[ C13 H28 O3 S2, overall=43.37, db=0.00, mfg=86.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H28 O3 S2","Ionization mode":"+","Mass":"296.1471","Retention Time":"6.145572","Score":"43.37","KEGG ID":"","MS1 Composite Spectrum":"(319.1369, 1276.0)(297.1551, 1918.45)(314.1808, 6792.21)(315.1852, 1111.18)(316.1893, 646.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H28 O3 S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H31 N4 S2","Annotations":"[ C13 H31 N4 S2, overall=38.64, db=0.00, mfg=77.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H31 N4 S2","Ionization mode":"+","Mass":"307.2009","Retention Time":"1.1342143","Score":"38.64","KEGG ID":"","MS1 Composite Spectrum":"(308.2077, 3117.13)(309.2057, 794.2)(310.2031, 331.54)(325.2374, 1429.78)(632.4373, 869.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H31 N4 S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H27 N O6","Annotations":"[ C15 H27 N O6, overall=45.32, db=0.00, mfg=90.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H27 N O6","Ionization mode":"+","Mass":"317.1842","Retention Time":"1.0799285","Score":"45.32","KEGG ID":"","MS1 Composite Spectrum":"(318.1915, 28241.52)(319.1944, 4984.06)(320.2036, 1542.38)(335.2201, 958.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N O6","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H40 N4 O9","Annotations":"[ C17 H40 N4 O9, overall=40.04, db=0.00, mfg=80.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H40 N4 O9","Ionization mode":"+","Mass":"444.281","Retention Time":"5.9602857","Score":"40.04","KEGG ID":"","MS1 Composite Spectrum":"(445.2877, 15865.29)(446.2907, 2714.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H40 N4 O9","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H39 N2 O","Annotations":"[ C21 H39 N2 O, overall=42.74, db=0.00, mfg=85.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H39 N2 O","Ionization mode":"+","Mass":"335.3102","Retention Time":"1.161857","Score":"42.74","KEGG ID":"","MS1 Composite Spectrum":"(358.2985, 1446.05)(336.3151, 13992.7)(337.3181, 2827.45)(338.3136, 667.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 N2 O","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H54 N26 O","Annotations":"[ C23 H54 N26 O, overall=35.97, db=0.00, mfg=71.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H54 N26 O","Ionization mode":"+","Mass":"710.4977","Retention Time":"5.138214","Score":"35.97","KEGG ID":"","MS1 Composite Spectrum":"(711.504, 2369.65)(712.5093, 906.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H54 N26 O","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H53 N8 O10","Annotations":"[ C27 H53 N8 O10, overall=43.84, db=0.00, mfg=87.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H53 N8 O10","Ionization mode":"+","Mass":"649.3887","Retention Time":"7.001142","Score":"43.84","KEGG ID":"","MS1 Composite Spectrum":"(650.3959, 37620.09)(651.3992, 9880.93)(652.4004, 185.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H53 N8 O10","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H53 N S2","Annotations":"[ C28 H53 N S2, overall=39.60, db=0.00, mfg=79.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H53 N S2","Ionization mode":"+","Mass":"467.3612","Retention Time":"1.5032856","Score":"39.6","KEGG ID":"","MS1 Composite Spectrum":"(490.3556, 904.89)(468.3689, 7331.92)(469.3714, 3432.98)(470.3712, 1110.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H53 N S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H63 N4 S2","Annotations":"[ C30 H63 N4 S2, overall=44.77, db=0.00, mfg=89.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H63 N4 S2","Ionization mode":"+","Mass":"543.4496","Retention Time":"1.0207142","Score":"44.77","KEGG ID":"","MS1 Composite Spectrum":"(544.4572, 3844.15)(545.4601, 1389.99)(546.4558, 847.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H63 N4 S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H26 N2 S4","Annotations":"[ C33 H26 N2 S4, overall=33.93, db=0.00, mfg=67.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H26 N2 S4","Ionization mode":"+","Mass":"578.0993","Retention Time":"1.0385715","Score":"33.93","KEGG ID":"","MS1 Composite Spectrum":"(579.1066, 4499.35)(580.1059, 2608.58)(581.1041, 2218.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H26 N2 S4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H38 N22 O4 S3","Annotations":"[ C35 H38 N22 O4 S3, overall=42.70, db=0.00, mfg=85.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H38 N22 O4 S3","Ionization mode":"+","Mass":"926.2613","Retention Time":"1.0118572","Score":"42.7","KEGG ID":"","MS1 Composite Spectrum":"(927.2685, 34246.1)(928.267, 19368.75)(929.2657, 8376.17)(930.257, 4131.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H38 N22 O4 S3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H3 N S","Annotations":"[ C5 H3 N S, overall=18.65, db=0.00, mfg=37.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H3 N S","Ionization mode":"+","Mass":"109.0012","Retention Time":"7.241714","Score":"18.65","KEGG ID":"","MS1 Composite Spectrum":"(110.0085, 8426.75)(111.0106, 1533.47)(112.0064, 1635.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H3 N S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H14 O3","Annotations":"[ C6 H14 O3, overall=32.50, db=0.00, mfg=65.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H14 O3","Ionization mode":"+","Mass":"134.0948","Retention Time":"1.2921429","Score":"32.5","KEGG ID":"","MS1 Composite Spectrum":"(135.103, 13830.15)(136.1117, 1015.64)(137.0956, 841.64)(152.1269, 2731.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H18 N2 O","Annotations":"[ C9 H18 N2 O, overall=49.56, db=0.00, mfg=99.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H18 N2 O","Ionization mode":"+","Mass":"170.1422","Retention Time":"8.943643","Score":"49.56","KEGG ID":"","MS1 Composite Spectrum":"(171.1492, 15862.9)(172.1518, 1693.52)(188.176, 670788.3)(189.179, 67165.09)(190.1811, 5363.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0)","Annotations":"DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0) [ C47 H74 O5, overall=96.13, db=96.13, METLIN ID=59219, HMP ID=HMDB07756 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0)","Ionization mode":"+","Mass":"718.5534","Retention Time":"1.1172143","Score":"96.13","KEGG ID":"","MS1 Composite Spectrum":"(719.5617, 5927.31)(720.5642, 3066.5)(721.5661, 973.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H74 O5","Frequency":"14","HMP ID":"HMDB07756","LMP ID":""},{"Metabolite":"dihydro-?-ergocryptine","Annotations":"dihydro-?-ergocryptine [ C32 H43 N5 O5, overall=51.04, db=51.04, CAS ID=, METLIN ID=4043 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dihydro-?-ergocryptine","Ionization mode":"+","Mass":"577.3309","Retention Time":"6.6479993","Score":"51.04","KEGG ID":"","MS1 Composite Spectrum":"(578.3383, 3249.08)(579.3405, 1000.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H43 N5 O5","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Gymnemic acid I","Annotations":"Gymnemic acid I [ C43 H66 O14, overall=73.79, db=73.79, 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":"823.4774","Retention Time":"5.5687857","Score":"73.79","KEGG ID":"C08947","MS1 Composite Spectrum":"(824.4847, 10239.08)(825.4875, 4689.11)(826.4913, 1341.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H66 O14","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Homatropine","Annotations":"Homatropine [ C16 H21 N O3, overall=97.46, db=97.46, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ]","CAS Number":"87-00-3","ChEBI ID":"","Compound Name":"Homatropine","Ionization mode":"+","Mass":"275.1525","Retention Time":"1.2605","Score":"97.46","KEGG ID":"C07814","MS1 Composite Spectrum":"(276.1598, 46665.22)(277.1636, 9413.26)(278.1665, 1404.01)(293.1869, 3730.55)(294.1956, 1073.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Leupeptin","Annotations":"Leupeptin [ C20 H38 N6 O4, overall=76.08, db=76.08, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ]","CAS Number":"24365-47-7","ChEBI ID":"","Compound Name":"Leupeptin","Ionization mode":"+","Mass":"443.3241","Retention Time":"1.2392143","Score":"76.08","KEGG ID":"C01591","MS1 Composite Spectrum":"(444.3319, 9232.91)(445.3348, 2379.03)(446.3381, 917.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 N6 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=99.92, db=99.92, 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","Ionization mode":"+","Mass":"594.3417","Retention Time":"1.4493572","Score":"99.92","KEGG ID":"C05793","MS1 Composite Spectrum":"(617.3298, 6754.45)(618.3348, 2493.28)(595.3491, 168702.19)(596.3524, 63037.29)(597.3552, 13463.86)(598.3574, 2052.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"14","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"L-Urobilin +5.948929","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=99.78, db=99.78, 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 +5.948929","Ionization mode":"+","Mass":"594.3413","Retention Time":"5.948929","Score":"99.78","KEGG ID":"C05793","MS1 Composite Spectrum":"(617.3304, 12810.61)(618.3336, 4529.2)(619.336, 1176.84)(595.3488, 212986.3)(596.3518, 78691.0)(597.3549, 16717.8)(598.3575, 2481.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"14","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"MCI-186","Annotations":"MCI-186 [ C10 H10 N2 O, overall=80.78, db=80.78, 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":"196.0602","Retention Time":"2.092214","Score":"80.78","KEGG ID":"C13008","MS1 Composite Spectrum":"(197.0675, 17248.97)(198.0718, 2002.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O","Frequency":"14","HMP ID":"HMDB06240","LMP ID":""},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=84.91, db=84.91, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine","Ionization mode":"+","Mass":"240.1206","Retention Time":"3.4057853","Score":"84.91","KEGG ID":"C04138","MS1 Composite Spectrum":"(263.1102, 19295.45)(264.1137, 2101.48)(265.1094, 770.08)(241.1285, 15753.89)(242.1332, 2422.43)(243.1298, 561.42)(258.1554, 3253.83)(259.1625, 514.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"N-Carboxyethyl-?-aminobutyric acid","Annotations":"N-Carboxyethyl-?-aminobutyric acid [ C7 H13 N O4, overall=72.65, db=72.65, 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":"175.0848","Retention Time":"3.3494282","Score":"72.65","KEGG ID":"","MS1 Composite Spectrum":"(198.0773, 783.77)(176.0921, 7766.02)(177.0977, 629.17)(178.0933, 684.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O4","Frequency":"14","HMP ID":"HMDB02201","LMP ID":""},{"Metabolite":"N-pentadecanoyl-L-Homoserine lactone","Annotations":"N-pentadecanoyl-L-Homoserine lactone [ C19 H35 N O3, overall=72.02, db=72.02, CAS ID=182359-66-6, METLIN ID=64795 ]","CAS Number":"182359-66-6","ChEBI ID":"","Compound Name":"N-pentadecanoyl-L-Homoserine lactone","Ionization mode":"+","Mass":"342.288","Retention Time":"5.4827147","Score":"72.02","KEGG ID":"","MS1 Composite Spectrum":"(343.2952, 5000.29)(344.2978, 1534.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H35 N O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"PA(17:0/22:0)","Annotations":"PA(17:0/22:0) [ C42 H83 O8 P, overall=90.31, db=90.31, Lipid ID=LMGP10010242, METLIN ID=81408 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(17:0/22:0)","Ionization mode":"+","Mass":"746.5855","Retention Time":"1.1074286","Score":"90.31","KEGG ID":"","MS1 Composite Spectrum":"(747.5927, 22321.58)(748.5958, 10311.32)(749.598, 2831.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H83 O8 P","Frequency":"14","HMP ID":"","LMP ID":"LMGP10010242"},{"Metabolite":"p-Phenetidine","Annotations":"p-Phenetidine [ C8 H11 N O, overall=75.60, db=75.60, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine","Ionization mode":"+","Mass":"137.0835","Retention Time":"4.738785","Score":"75.6","KEGG ID":"","MS1 Composite Spectrum":"(138.0908, 19315.55)(139.0933, 1874.25)(140.081, 889.84)(155.1178, 2680.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudopelletierine","Annotations":"Pseudopelletierine [ C9 H15 N O, overall=36.13, db=36.13, CAS ID=552-70-5, KEGG ID=C10865, METLIN ID=64456 ]","CAS Number":"552-70-5","ChEBI ID":"","Compound Name":"Pseudopelletierine","Ionization mode":"+","Mass":"170.1418","Retention Time":"4.710857","Score":"36.13","KEGG ID":"C10865","MS1 Composite Spectrum":"(171.1491, 17444.24)(172.1429, 3699.2)(173.1377, 1102.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Ritanserin","Annotations":"Ritanserin [ C27 H25 F2 N3 O S, overall=56.31, db=56.31, CAS ID=87051-43-2, METLIN ID=44353 ]","CAS Number":"87051-43-2","ChEBI ID":"","Compound Name":"Ritanserin","Ionization mode":"+","Mass":"477.1699","Retention Time":"1.0325714","Score":"56.31","KEGG ID":"","MS1 Composite Spectrum":"(478.1775, 7655.38)(479.1787, 3784.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H25 F2 N3 O S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Solanine","Annotations":"Solanine [ C45 H73 N O15, overall=66.94, db=66.94, CAS ID=20562-02-1, KEGG ID=C10820, METLIN ID=68606 ]","CAS Number":"20562-02-1","ChEBI ID":"","Compound Name":"Solanine","Ionization mode":"+","Mass":"867.5035","Retention Time":"5.7036433","Score":"66.94","KEGG ID":"C10820","MS1 Composite Spectrum":"(868.5103, 4324.24)(869.5132, 1650.57)(870.5166, 784.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H73 N O15","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor-PGF1alpha","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=79.68, db=79.68, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha","Ionization mode":"+","Mass":"300.1942","Retention Time":"1.2044998","Score":"79.68","KEGG ID":"","MS1 Composite Spectrum":"(323.183, 7009.38)(324.1862, 1239.31)(301.2018, 6200.1)(302.2012, 2188.28)(303.206, 1264.01)(318.2279, 19100.69)(319.2298, 5622.91)(320.2343, 1546.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"14","HMP ID":"","LMP ID":"LMFA03010213"},{"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=78.47, db=78.47, 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":"356.2712","Retention Time":"1.2483077","Score":"78.47","KEGG ID":"","MS1 Composite Spectrum":"(357.2784, 10330.14)(358.2824, 3918.82)(359.2824, 1280.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"13","HMP ID":"","LMP ID":"LMST03020688"},{"Metabolite":"1128.3076@1.0673078","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1128.3076@1.0673078","Ionization mode":"+","Mass":"1128.3076","Retention Time":"1.0673078","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1129.3154, 4595.8)(1130.3136, 4215.91)(1131.314, 2925.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"283.324@3.6852307","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"283.324@3.6852307","Ionization mode":"+","Mass":"283.324","Retention Time":"3.6852307","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(284.331, 5330.38)(285.3345, 2183.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylbutyroylcarnitine","Annotations":"2-Methylbutyroylcarnitine [ C12 H24 N O4, overall=97.03, db=97.03, 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":"228.1364","Retention Time":"1.1505386","Score":"97.03","KEGG ID":"","MS1 Composite Spectrum":"(251.1268, 5950.08)(252.1284, 1409.31)(229.1433, 13990.52)(230.1448, 2649.92)(231.1441, 1314.34)(246.1703, 29931.76)(247.1736, 4636.2)(248.1757, 1257.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N O4","Frequency":"13","HMP ID":"HMDB00378","LMP ID":""},{"Metabolite":"2-Pyridyl hydroxymethane sulfonic acid","Annotations":"2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=95.79, db=95.79, KEGG ID=C11327, METLIN ID=68992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Pyridyl hydroxymethane sulfonic acid","Ionization mode":"+","Mass":"189.0102","Retention Time":"0.8466924","Score":"95.79","KEGG ID":"C11327","MS1 Composite Spectrum":"(211.9992, 3352.48)(190.0172, 18811.83)(191.0212, 1617.51)(192.0139, 1327.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O4 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=64.36, db=64.36, METLIN ID=42652 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"414.2751","Retention Time":"1.3361537","Score":"64.36","KEGG ID":"","MS1 Composite Spectrum":"(415.2821, 2524.52)(416.2867, 1071.36)(417.2914, 779.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4879231","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=91.25, db=91.25, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4879231","Ionization mode":"+","Mass":"406.2719","Retention Time":"1.4879231","Score":"91.25","KEGG ID":"","MS1 Composite Spectrum":"(429.262, 2494.25)(430.2739, 974.84)(431.2656, 606.59)(835.5322, 11396.19)(836.5355, 6219.72)(837.5399, 2134.01)(407.2791, 58237.08)(408.2852, 16170.61)(409.2888, 3402.19)(424.3056, 39762.36)(425.3084, 10969.2)(426.3133, 3150.89)(830.5779, 11307.01)(831.5807, 6713.24)(832.5845, 2009.76)(813.5515, 14133.42)(814.5546, 7550.53)(815.5591, 2235.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-nitrotoluene","Annotations":"4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=81.81, db=81.81, 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":"2.044231","Score":"81.81","KEGG ID":"C18320","MS1 Composite Spectrum":"(153.0659, 35807.21)(154.0703, 3778.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxovalproic acid +7.7280765","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=83.87, db=83.87, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid +7.7280765","Ionization mode":"+","Mass":"175.1207","Retention Time":"7.7280765","Score":"83.87","KEGG ID":"C16655","MS1 Composite Spectrum":"(176.1279, 13727.27)(177.1327, 1257.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"7alpha-Hydroxytestololactone","Annotations":"7alpha-Hydroxytestololactone [ C19 H26 O4, overall=83.90, db=83.90, KEGG ID=C15351, METLIN ID=70824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7alpha-Hydroxytestololactone","Ionization mode":"+","Mass":"318.1831","Retention Time":"1.1817693","Score":"83.9","KEGG ID":"C15351","MS1 Composite Spectrum":"(319.1904, 18321.54)(320.1945, 4087.93)(321.1994, 1844.51)(336.2126, 669.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylxanthine +3.3950768","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=60.71, db=60.71, 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 +3.3950768","Ionization mode":"+","Mass":"166.0496","Retention Time":"3.3950768","Score":"60.71","KEGG ID":"C16353","MS1 Composite Spectrum":"(189.0393, 1727.21)(167.0568, 11747.95)(168.0662, 1358.23)(169.0636, 1056.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"13","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"8-Hydroxyguanosine","Annotations":"8-Hydroxyguanosine [ C10 H13 N5 O6, overall=59.72, db=59.72, CAS ID=3868-31-3, METLIN ID=58083, HMP ID=HMDB02044 ]","CAS Number":"3868-31-3","ChEBI ID":"","Compound Name":"8-Hydroxyguanosine","Ionization mode":"+","Mass":"321.0705","Retention Time":"1.045077","Score":"59.72","KEGG ID":"","MS1 Composite Spectrum":"(322.0778, 6270.62)(323.0793, 1509.23)(324.0757, 1199.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O6","Frequency":"13","HMP ID":"HMDB02044","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=82.53, db=82.53, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","Ionization mode":"+","Mass":"330.2407","Retention Time":"1.3430002","Score":"82.53","KEGG ID":"","MS1 Composite Spectrum":"(353.2304, 6543.49)(354.2338, 1990.02)(331.2479, 31308.46)(332.2511, 7234.9)(348.2746, 11996.09)(349.2779, 2649.53)(350.2808, 690.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"9-tridecynoic acid","Annotations":"9-tridecynoic acid [ C13 H22 O2, overall=44.73, db=44.73, METLIN ID=35256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-tridecynoic acid","Ionization mode":"+","Mass":"210.1625","Retention Time":"1.2289231","Score":"44.73","KEGG ID":"","MS1 Composite Spectrum":"(233.1526, 581.22)(443.3095, 746.68)(211.1698, 7655.63)(212.1653, 2260.86)(228.1966, 63071.35)(421.3319, 1271.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Acexamic Acid","Annotations":"Acexamic Acid [ C8 H15 N O3, overall=60.14, db=60.14, CAS ID=57-08-9, METLIN ID=44105 ]","CAS Number":"57-08-9","ChEBI ID":"","Compound Name":"Acexamic Acid","Ionization mode":"+","Mass":"190.1322","Retention Time":"7.4764614","Score":"60.14","KEGG ID":"","MS1 Composite Spectrum":"(191.1393, 4860.96)(192.1412, 1235.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Adenine","Annotations":"Adenine [ C5 H5 N5, overall=73.15, db=73.15, 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":"135.0544","Retention Time":"3.6050768","Score":"73.15","KEGG ID":"C00147","MS1 Composite Spectrum":"(136.0619, 48362.65)(137.0667, 4819.5)(138.056, 2523.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N5","Frequency":"13","HMP ID":"HMDB00034","LMP ID":""},{"Metabolite":"aminocaproic acid","Annotations":"aminocaproic acid [ C6 H13 N O2, overall=86.74, db=86.74, 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":"131.0945","Retention Time":"6.0319223","Score":"86.74","KEGG ID":"C02378","MS1 Composite Spectrum":"(132.1018, 29145.5)(133.1046, 1582.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H20 N4","Annotations":"[ C10 H20 N4, overall=43.53, db=0.00, mfg=87.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H20 N4","Ionization mode":"+","Mass":"196.1691","Retention Time":"9.359539","Score":"43.53","KEGG ID":"","MS1 Composite Spectrum":"(197.1764, 20847.6)(198.1793, 2715.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H30 N5 O","Annotations":"[ C13 H30 N5 O, overall=33.87, db=0.00, mfg=67.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H30 N5 O","Ionization mode":"+","Mass":"272.2461","Retention Time":"1.2386922","Score":"33.87","KEGG ID":"","MS1 Composite Spectrum":"(273.2537, 5892.98)(274.2561, 1181.71)(275.2514, 783.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H30 N5 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H23 N2 O3","Annotations":"[ C16 H23 N2 O3, overall=24.10, db=0.00, mfg=48.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H23 N2 O3","Ionization mode":"+","Mass":"291.17","Retention Time":"1.0951538","Score":"24.1","KEGG ID":"","MS1 Composite Spectrum":"(292.1769, 8567.31)(293.1779, 2964.98)(309.2075, 1759.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N2 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H35 N O3","Annotations":"[ C17 H35 N O3, overall=42.87, db=0.00, mfg=85.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H35 N O3","Ionization mode":"+","Mass":"301.2619","Retention Time":"1.082923","Score":"42.87","KEGG ID":"","MS1 Composite Spectrum":"(324.2534, 1688.37)(302.2692, 21330.46)(303.273, 3601.82)(304.2587, 1064.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H38 N20 O2","Annotations":"[ C17 H38 N20 O2, overall=41.02, db=0.00, mfg=82.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H38 N20 O2","Ionization mode":"+","Mass":"554.3464","Retention Time":"6.6030755","Score":"41.02","KEGG ID":"","MS1 Composite Spectrum":"(555.3553, 4092.33)(556.3585, 980.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H38 N20 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H38 O5","Annotations":"[ C18 H38 O5, overall=47.42, db=0.00, mfg=94.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H38 O5","Ionization mode":"+","Mass":"334.272","Retention Time":"1.2333076","Score":"47.42","KEGG ID":"","MS1 Composite Spectrum":"(335.2791, 7119.96)(336.2817, 2137.61)(337.2833, 696.27)(352.3057, 24235.3)(353.3093, 5074.91)(354.3071, 1372.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H25 N2 S","Annotations":"[ C19 H25 N2 S, overall=44.73, db=0.00, mfg=89.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H25 N2 S","Ionization mode":"+","Mass":"313.174","Retention Time":"2.392077","Score":"44.73","KEGG ID":"","MS1 Composite Spectrum":"(314.181, 16928.72)(315.1839, 3256.58)(316.1896, 1009.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N2 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H41 N","Annotations":"[ C19 H41 N, overall=40.21, db=0.00, mfg=80.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H41 N","Ionization mode":"+","Mass":"283.3238","Retention Time":"4.091846","Score":"40.21","KEGG ID":"","MS1 Composite Spectrum":"(284.3313, 4965.57)(285.3343, 1325.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H41 N","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H44 N3 O4","Annotations":"[ C22 H44 N3 O4, overall=30.81, db=0.00, mfg=61.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H44 N3 O4","Ionization mode":"+","Mass":"414.3343","Retention Time":"1.231077","Score":"30.81","KEGG ID":"","MS1 Composite Spectrum":"(415.3401, 2848.86)(416.3441, 1262.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 N3 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H52 N4 O12","Annotations":"[ C23 H52 N4 O12, overall=38.77, db=0.00, mfg=77.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H52 N4 O12","Ionization mode":"+","Mass":"576.3591","Retention Time":"6.7192307","Score":"38.77","KEGG ID":"","MS1 Composite Spectrum":"(577.3661, 3433.2)(578.3697, 816.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H52 N4 O12","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H2 N O23","Annotations":"[ C24 H2 N O23, overall=30.30, db=0.00, mfg=60.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H2 N O23","Ionization mode":"+","Mass":"671.9036","Retention Time":"7.161538","Score":"30.3","KEGG ID":"","MS1 Composite Spectrum":"(672.9107, 32073.27)(673.9137, 4433.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H2 N O23","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H77 N4 O4 S","Annotations":"[ C39 H77 N4 O4 S, overall=46.56, db=0.00, mfg=93.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H77 N4 O4 S","Ionization mode":"+","Mass":"697.5667","Retention Time":"1.1387693","Score":"46.56","KEGG ID":"","MS1 Composite Spectrum":"(698.5738, 5900.76)(699.5777, 2587.21)(700.5809, 953.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H77 N4 O4 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H20 N2 O","Annotations":"[ C9 H20 N2 O, overall=43.34, db=0.00, mfg=86.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H20 N2 O","Ionization mode":"+","Mass":"172.1574","Retention Time":"5.527077","Score":"43.34","KEGG ID":"","MS1 Composite Spectrum":"(195.1466, 1839.98)(173.1645, 15371.68)(174.168, 1522.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 N2 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +1.5618463","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=48.16, db=48.16, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +1.5618463","Ionization mode":"+","Mass":"219.1158","Retention Time":"1.5618463","Score":"48.16","KEGG ID":"C15545","MS1 Composite Spectrum":"(242.1055, 741.78)(220.1197, 2372.46)(221.1254, 705.27)(237.1486, 1521.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +2.7813077","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=70.99, db=70.99, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +2.7813077","Ionization mode":"+","Mass":"324.1686","Retention Time":"2.7813077","Score":"70.99","KEGG ID":"","MS1 Composite Spectrum":"(347.158, 2545.16)(348.1571, 838.88)(325.1761, 12487.92)(326.1788, 3505.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Di-n-propylphthalate +8.018231","Annotations":"Di-n-propylphthalate [ C14 H18 O4, overall=76.95, db=76.95, CAS ID=131-16-8, KEGG ID=C14469, METLIN ID=70086 ]","CAS Number":"131-16-8","ChEBI ID":"","Compound Name":"Di-n-propylphthalate +8.018231","Ionization mode":"+","Mass":"272.1009","Retention Time":"8.018231","Score":"76.95","KEGG ID":"C14469","MS1 Composite Spectrum":"(273.1081, 31476.2)(274.1115, 4718.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"GlcCer(d18:2/20:0)","Annotations":"GlcCer(d18:2/20:0) [ C44 H83 N O8, overall=97.00, db=97.00, Lipid ID=LMSP0501AA34, METLIN ID=83809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GlcCer(d18:2/20:0)","Ionization mode":"+","Mass":"770.6383","Retention Time":"1.1405385","Score":"97","KEGG ID":"","MS1 Composite Spectrum":"(771.6458, 14921.37)(772.6485, 6580.65)(773.6513, 1800.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H83 N O8","Frequency":"13","HMP ID":"","LMP ID":"LMSP0501AA34"},{"Metabolite":"I-Urobilin +1.4405385","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=74.79, db=74.79, 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 +1.4405385","Ionization mode":"+","Mass":"590.3101","Retention Time":"1.4405385","Score":"74.79","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3176, 33269.09)(592.321, 12617.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"13","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"L-Alanine","Annotations":"L-Alanine [ C3 H7 N O2, overall=87.43, db=87.43, CAS ID=56-41-7, KEGG ID=C00041, METLIN ID=11, HMP ID=HMDB00161 ]","CAS Number":"56-41-7","ChEBI ID":"","Compound Name":"L-Alanine","Ionization mode":"+","Mass":"89.0477","Retention Time":"7.1117687","Score":"87.43","KEGG ID":"C00041","MS1 Composite Spectrum":"(90.0549, 25698.38)(91.058, 1244.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 N O2","Frequency":"13","HMP ID":"HMDB00161","LMP ID":""},{"Metabolite":"m-Aminophenol","Annotations":"m-Aminophenol [ C6 H7 N O, overall=99.67, db=99.67, 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":"109.0526","Retention Time":"6.2761536","Score":"99.67","KEGG ID":"C05058","MS1 Composite Spectrum":"(110.06, 239406.94)(111.0632, 15846.55)(112.0716, 1592.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Mequitazine +3.7178462","Annotations":"Mequitazine [ C20 H22 N2 S, overall=77.50, db=77.50, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ]","CAS Number":"29216-28-2","ChEBI ID":"","Compound Name":"Mequitazine +3.7178462","Ionization mode":"+","Mass":"322.1532","Retention Time":"3.7178462","Score":"77.5","KEGG ID":"C12755","MS1 Composite Spectrum":"(345.1414, 4532.02)(346.1457, 1145.46)(323.1601, 12734.23)(324.163, 2636.92)(325.1639, 709.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Mescaline","Annotations":"Mescaline [ C11 H17 N O3, overall=88.26, db=88.26, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ]","CAS Number":"54-04-6","ChEBI ID":"","Compound Name":"Mescaline","Ionization mode":"+","Mass":"211.1224","Retention Time":"1.2527692","Score":"88.26","KEGG ID":"C06546","MS1 Composite Spectrum":"(212.1288, 32006.13)(213.134, 4104.23)(214.1323, 1360.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27","Annotations":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 [ C27 H36 F6 O2, overall=70.57, db=70.57, Lipid ID=LMST03020081, METLIN ID=42021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27","Ionization mode":"+","Mass":"528.2416","Retention Time":"1.2633076","Score":"70.57","KEGG ID":"","MS1 Composite Spectrum":"(529.2489, 5898.8)(530.2529, 2615.34)(531.2562, 966.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F6 O2","Frequency":"13","HMP ID":"","LMP ID":"LMST03020081"},{"Metabolite":"MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol","Annotations":"MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol [ C28 H46 O4, overall=68.75, db=68.75, Lipid ID=LMST03020381, METLIN ID=42313 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol","Ionization mode":"+","Mass":"446.3394","Retention Time":"1.0327692","Score":"68.75","KEGG ID":"","MS1 Composite Spectrum":"(447.347, 3950.17)(448.3502, 1523.46)(449.346, 769.23)(464.3727, 2025.76)(465.3766, 970.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O4","Frequency":"13","HMP ID":"","LMP ID":"LMST03020381"},{"Metabolite":"N-(Carboxymethyl)-D-alanine","Annotations":"N-(Carboxymethyl)-D-alanine [ C5 H9 N O4, overall=82.78, db=82.78, KEGG ID=C03790, METLIN ID=66046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(Carboxymethyl)-D-alanine","Ionization mode":"+","Mass":"147.0532","Retention Time":"7.3265386","Score":"82.78","KEGG ID":"C03790","MS1 Composite Spectrum":"(148.0604, 18306.4)(149.0649, 1515.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylimidazole","Annotations":"N-Acetylimidazole [ C5 H6 N2 O, overall=90.23, db=90.23, 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":"127.0745","Retention Time":"3.9674616","Score":"90.23","KEGG ID":"C02560","MS1 Composite Spectrum":"(128.0819, 26623.13)(129.0822, 2064.08)(130.086, 1046.52)(255.1572, 602.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"THTC","Annotations":"THTC [ C5 H8 O2 S, overall=97.82, db=97.82, KEGG ID=C11074, METLIN ID=68817 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THTC","Ionization mode":"+","Mass":"132.0245","Retention Time":"6.046231","Score":"97.82","KEGG ID":"C11074","MS1 Composite Spectrum":"(133.0317, 2897.06)(150.0582, 23185.26)(151.0611, 2030.61)(152.0547, 1522.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=79.96, db=79.96, 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":"302.1627","Retention Time":"1.2716923","Score":"79.96","KEGG ID":"","MS1 Composite Spectrum":"(325.1565, 799.69)(303.17, 13245.45)(304.1724, 2039.09)(305.179, 1211.51)(320.2011, 1126.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"13","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trimethylaminoacetone","Annotations":"Trimethylaminoacetone [ C6 H14 N O, overall=85.21, db=85.21, CAS ID=13429-97-5, METLIN ID=62917, HMP ID=HMDB12296 ]","CAS Number":"13429-97-5","ChEBI ID":"","Compound Name":"Trimethylaminoacetone","Ionization mode":"+","Mass":"115.0994","Retention Time":"5.6770773","Score":"85.21","KEGG ID":"","MS1 Composite Spectrum":"(253.1904, 1331.71)(116.1066, 15008.14)(117.1091, 1279.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N O","Frequency":"13","HMP ID":"HMDB12296","LMP ID":""},{"Metabolite":"11-lauroleic acid","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=52.67, db=52.67, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid","Ionization mode":"+","Mass":"198.163","Retention Time":"1.1005832","Score":"52.67","KEGG ID":"","MS1 Composite Spectrum":"(221.1518, 1851.84)(419.3152, 1364.69)(420.328, 702.0)(199.1698, 2930.49)(200.1707, 1123.91)(414.3598, 1594.12)(397.3283, 1589.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O2","Frequency":"12","HMP ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"1201.3254@1.1040834","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1201.3254@1.1040834","Ionization mode":"+","Mass":"1201.3254","Retention Time":"1.1040834","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1202.3326, 1158.73)(1203.335, 1190.48)(1204.3333, 1446.15)(1205.3306, 767.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1293.3529@1.01225","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1293.3529@1.01225","Ionization mode":"+","Mass":"1293.3529","Retention Time":"1.01225","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1294.3602, 3374.06)(1295.3632, 4640.9)(1296.3604, 5095.96)(1297.3594, 3923.45)(1298.3583, 2453.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine +7.0474167","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=79.81, db=79.81, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine +7.0474167","Ionization mode":"+","Mass":"245.1015","Retention Time":"7.0474167","Score":"79.81","KEGG ID":"C00526","MS1 Composite Spectrum":"(246.1087, 12894.28)(247.1139, 1332.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"420.7537@5.5705833","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"420.7537@5.5705833","Ionization mode":"+","Mass":"420.7537","Retention Time":"5.5705833","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(421.7611, 18572.59)(422.7649, 1369.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"485.4074@1.09175","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"485.4074@1.09175","Ionization mode":"+","Mass":"485.4074","Retention Time":"1.09175","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(486.4147, 2845.97)(487.4178, 1268.99)(488.3969, 1534.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"494.2579@1.1080002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"494.2579@1.1080002","Ionization mode":"+","Mass":"494.2579","Retention Time":"1.1080002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(495.2653, 1939.75)(496.2685, 1187.0)(497.2696, 557.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"612.1576@1.0251667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"612.1576@1.0251667","Ionization mode":"+","Mass":"612.1576","Retention Time":"1.0251667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(613.1664, 17122.73)(614.163, 13224.84)(615.1634, 5336.09)(616.1613, 1763.9)(1225.3356, 1483.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","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=61.46, db=61.46, KEGG ID=C14834, METLIN ID=35864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-epoxy-13-hydroxy-11-octadecenoic acid","Ionization mode":"+","Mass":"312.23","Retention Time":"1.1166667","Score":"61.46","KEGG ID":"C14834","MS1 Composite Spectrum":"(335.2195, 871.8)(313.238, 7735.67)(314.2397, 2672.33)(330.2641, 7158.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"939.8119@5.691583","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"939.8119@5.691583","Ionization mode":"+","Mass":"939.8119","Retention Time":"5.691583","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(940.8196, 2939.29)(941.8233, 1052.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"aminocaproic acid +6.4613338","Annotations":"aminocaproic acid [ C6 H13 N O2, overall=87.64, db=87.64, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ]","CAS Number":"60-32-2","ChEBI ID":"","Compound Name":"aminocaproic acid +6.4613338","Ionization mode":"+","Mass":"131.0946","Retention Time":"6.4613338","Score":"87.64","KEGG ID":"C02378","MS1 Composite Spectrum":"(132.102, 381527.3)(133.1052, 29691.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Anthranilic acid +6.9264164","Annotations":"Anthranilic acid [ C7 H7 N O2, overall=85.02, db=85.02, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ]","CAS Number":"118-92-3","ChEBI ID":"","Compound Name":"Anthranilic acid +6.9264164","Ionization mode":"+","Mass":"137.0474","Retention Time":"6.9264164","Score":"85.02","KEGG ID":"C00108","MS1 Composite Spectrum":"(138.0547, 42473.12)(139.0584, 4385.31)(155.0814, 2110.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H25 N5 S","Annotations":"[ C12 H25 N5 S, overall=30.30, db=0.00, mfg=60.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H25 N5 S","Ionization mode":"+","Mass":"271.1794","Retention Time":"1.1765833","Score":"30.3","KEGG ID":"","MS1 Composite Spectrum":"(294.1688, 905.83)(272.188, 3771.98)(273.1834, 1414.08)(289.2169, 3342.49)(290.2212, 916.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N5 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H29 N O2","Annotations":"[ C15 H29 N O2, overall=40.04, db=0.00, mfg=80.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H29 N O2","Ionization mode":"+","Mass":"255.2204","Retention Time":"1.2084166","Score":"40.04","KEGG ID":"","MS1 Composite Spectrum":"(278.2076, 1259.84)(256.2277, 12123.41)(257.2274, 2663.03)(258.2303, 762.66)(273.2502, 3026.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H13 N2","Annotations":"[ C17 H13 N2, overall=39.92, db=0.00, mfg=79.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H13 N2","Ionization mode":"+","Mass":"245.1078","Retention Time":"2.4936664","Score":"39.92","KEGG ID":"","MS1 Composite Spectrum":"(268.0994, 624.59)(246.1149, 5912.4)(247.1171, 842.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H13 N2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H22 N O2","Annotations":"[ C17 H22 N O2, overall=32.95, db=0.00, mfg=65.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H22 N O2","Ionization mode":"+","Mass":"272.1648","Retention Time":"1.0766666","Score":"32.95","KEGG ID":"","MS1 Composite Spectrum":"(273.1728, 3762.12)(274.1721, 1016.49)(290.1982, 5239.06)(291.1988, 2007.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H43 N16 O7","Annotations":"[ C17 H43 N16 O7, overall=47.96, db=0.00, mfg=95.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H43 N16 O7","Ionization mode":"+","Mass":"583.3493","Retention Time":"6.670667","Score":"47.96","KEGG ID":"","MS1 Composite Spectrum":"(584.3565, 46431.09)(585.3597, 10826.61)(586.3623, 760.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H43 N16 O7","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H2 N2 O21 S","Annotations":"[ C21 H2 N2 O21 S, overall=26.33, db=0.00, mfg=52.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H2 N2 O21 S","Ionization mode":"+","Mass":"649.8902","Retention Time":"6.987583","Score":"26.33","KEGG ID":"","MS1 Composite Spectrum":"(650.8972, 23673.56)(651.8998, 3175.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H2 N2 O21 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H4 N3 O24","Annotations":"[ C22 H4 N3 O24, overall=37.66, db=0.00, mfg=75.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H4 N3 O24","Ionization mode":"+","Mass":"693.9168","Retention Time":"7.23275","Score":"37.66","KEGG ID":"","MS1 Composite Spectrum":"(694.9239, 26095.0)(695.9276, 3711.96)(696.9233, 768.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H4 N3 O24","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H47 N O12","Annotations":"[ C22 H47 N O12, overall=44.49, db=0.00, mfg=88.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H47 N O12","Ionization mode":"+","Mass":"517.3098","Retention Time":"6.3348336","Score":"44.49","KEGG ID":"","MS1 Composite Spectrum":"(518.3171, 28522.41)(519.3203, 5178.53)(520.3316, 828.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H47 N O12","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H55 N O14","Annotations":"[ C26 H55 N O14, overall=46.46, db=0.00, mfg=92.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H55 N O14","Ionization mode":"+","Mass":"605.3623","Retention Time":"6.782833","Score":"46.46","KEGG ID":"","MS1 Composite Spectrum":"(606.3696, 45769.3)(607.3729, 11238.34)(608.3785, 1174.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H55 N O14","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H6 N O24","Annotations":"[ C26 H6 N O24, overall=30.02, db=0.00, mfg=60.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H6 N O24","Ionization mode":"+","Mass":"715.9299","Retention Time":"7.36375","Score":"30.02","KEGG ID":"","MS1 Composite Spectrum":"(716.937, 19837.18)(717.9398, 3031.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H6 N O24","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H39 N3 O2 S3","Annotations":"[ C27 H39 N3 O2 S3, overall=38.92, db=0.00, mfg=77.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H39 N3 O2 S3","Ionization mode":"+","Mass":"533.2207","Retention Time":"1.3390833","Score":"38.92","KEGG ID":"","MS1 Composite Spectrum":"(556.2078, 1482.16)(534.2282, 2224.45)(535.2305, 1033.62)(536.227, 773.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 N3 O2 S3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H52 N15 O","Annotations":"[ C28 H52 N15 O, overall=38.64, db=0.00, mfg=77.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H52 N15 O","Ionization mode":"+","Mass":"614.4478","Retention Time":"4.5605836","Score":"38.64","KEGG ID":"","MS1 Composite Spectrum":"(615.4546, 3379.76)(616.4583, 1235.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H52 N15 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 Cl2 N4 O S2","Annotations":"[ C3 H2 Cl2 N4 O S2, overall=23.32, db=0.00, mfg=46.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 Cl2 N4 O S2","Ionization mode":"+","Mass":"243.9038","Retention Time":"2.131","Score":"23.32","KEGG ID":"","MS1 Composite Spectrum":"(244.9115, 2087.27)(261.9379, 2466.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 Cl2 N4 O S2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H40 N5 O","Annotations":"[ C32 H40 N5 O, overall=32.98, db=0.00, mfg=65.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H40 N5 O","Ionization mode":"+","Mass":"510.3213","Retention Time":"1.2455833","Score":"32.98","KEGG ID":"","MS1 Composite Spectrum":"(533.3166, 798.07)(511.328, 5773.68)(512.3343, 3140.82)(513.3413, 780.74)(528.35, 991.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H40 N5 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H67 N O17","Annotations":"[ C32 H67 N O17, overall=48.83, db=0.00, mfg=97.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H67 N O17","Ionization mode":"+","Mass":"737.441","Retention Time":"7.471","Score":"48.83","KEGG ID":"","MS1 Composite Spectrum":"(738.4486, 11134.54)(739.4522, 3736.54)(740.4554, 882.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H67 N O17","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H23 Cl N O2","Annotations":"[ C36 H23 Cl N O2, overall=41.74, db=0.00, mfg=83.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H23 Cl N O2","Ionization mode":"+","Mass":"536.1426","Retention Time":"1.0380833","Score":"41.74","KEGG ID":"","MS1 Composite Spectrum":"(537.1511, 17945.35)(554.1761, 142822.62)(555.1767, 71511.75)(556.175, 51226.4)(557.1748, 18198.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H23 Cl N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H88 Cl N3 O3","Annotations":"[ C46 H88 Cl N3 O3, overall=42.30, db=0.00, mfg=84.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H88 Cl N3 O3","Ionization mode":"+","Mass":"765.6487","Retention Time":"1.0201666","Score":"42.3","KEGG ID":"","MS1 Composite Spectrum":"(766.655, 6762.3)(767.6594, 3549.91)(768.6693, 2829.73)(769.674, 1000.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H88 Cl N3 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H78 O7","Annotations":"[ C48 H78 O7, overall=49.65, db=0.00, mfg=99.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H78 O7","Ionization mode":"+","Mass":"766.5747","Retention Time":"1.336","Score":"49.65","KEGG ID":"","MS1 Composite Spectrum":"(767.5814, 20998.67)(768.585, 11260.06)(769.5875, 3312.01)(770.5902, 798.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H78 O7","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C53 H26 N10 O2","Annotations":"[ C53 H26 N10 O2, overall=34.92, db=0.00, mfg=69.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C53 H26 N10 O2","Ionization mode":"+","Mass":"834.2276","Retention Time":"1.0173334","Score":"34.92","KEGG ID":"","MS1 Composite Spectrum":"(835.2348, 10045.0)(836.2314, 7190.77)(837.2269, 3018.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H26 N10 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Chaksine","Annotations":"Chaksine [ C22 H38 N6 O4, overall=15.80, db=15.80, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ]","CAS Number":"486-53-3","ChEBI ID":"","Compound Name":"Chaksine","Ionization mode":"+","Mass":"450.2982","Retention Time":"1.3350834","Score":"15.8","KEGG ID":"C09940","MS1 Composite Spectrum":"(473.2904, 1271.36)(451.3071, 1774.88)(452.3178, 1092.43)(453.3194, 1598.28)(468.33, 1783.53)(469.3227, 1055.49)(470.3226, 1052.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 N6 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylcarbazide +1.5233334","Annotations":"Diphenylcarbazide [ C13 H14 N4 O, overall=59.51, db=59.51, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ]","CAS Number":"140-22-7","ChEBI ID":"","Compound Name":"Diphenylcarbazide +1.5233334","Ionization mode":"+","Mass":"242.1158","Retention Time":"1.5233334","Score":"59.51","KEGG ID":"C11232","MS1 Composite Spectrum":"(265.105, 4406.38)(266.1072, 1462.61)(243.1229, 5116.88)(244.1237, 1118.99)(245.1306, 1024.13)(260.149, 4689.93)(261.142, 1203.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=65.97, db=65.97, 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":"188.1166","Retention Time":"6.656584","Score":"65.97","KEGG ID":"C02155","MS1 Composite Spectrum":"(211.1067, 2728.0)(212.1012, 351.68)(189.1237, 9857.27)(190.1208, 1607.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"12","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Isodomoic acid A","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=85.03, db=85.03, 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":"311.1372","Retention Time":"1.4748335","Score":"85.03","KEGG ID":"C20027","MS1 Composite Spectrum":"(334.1281, 1769.88)(312.1444, 37740.8)(313.148, 6698.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Leupeptin +1.2569166","Annotations":"Leupeptin [ C20 H38 N6 O4, overall=65.08, db=65.08, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ]","CAS Number":"24365-47-7","ChEBI ID":"","Compound Name":"Leupeptin +1.2569166","Ionization mode":"+","Mass":"426.2981","Retention Time":"1.2569166","Score":"65.08","KEGG ID":"C01591","MS1 Composite Spectrum":"(449.2886, 1455.95)(427.3054, 3141.09)(428.3057, 1139.31)(429.311, 1216.77)(444.332, 7109.59)(445.3347, 2044.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 N6 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-proline","Annotations":"L-prolyl-L-proline [ C10 H16 N2 O3, overall=80.22, db=80.22, METLIN ID=62027, HMP ID=HMDB11180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-proline","Ionization mode":"+","Mass":"212.1166","Retention Time":"6.9702506","Score":"80.22","KEGG ID":"","MS1 Composite Spectrum":"(213.1236, 26462.12)(214.1287, 3493.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3","Frequency":"12","HMP ID":"HMDB11180","LMP ID":""},{"Metabolite":"Lys Arg Ile","Annotations":"Lys Arg Ile [ C18 H37 N7 O4, overall=80.79, db=80.79, METLIN ID=19438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Arg Ile","Ionization mode":"+","Mass":"437.2732","Retention Time":"6.086","Score":"80.79","KEGG ID":"","MS1 Composite Spectrum":"(438.2807, 214848.36)(439.2837, 27796.66)(440.3016, 2079.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N7 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Phe Gln +1.32425","Annotations":"Lys Phe Gln [ C20 H31 N5 O5, overall=56.22, db=56.22, METLIN ID=22733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Phe Gln +1.32425","Ionization mode":"+","Mass":"421.2355","Retention Time":"1.32425","Score":"56.22","KEGG ID":"","MS1 Composite Spectrum":"(444.2254, 805.88)(422.243, 10725.23)(423.2483, 3555.31)(424.2498, 1006.51)(439.2701, 1055.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N5 O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Magnoshinin","Annotations":"Magnoshinin [ C24 H30 O6, overall=99.78, db=99.78, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ]","CAS Number":"86702-02-5","ChEBI ID":"","Compound Name":"Magnoshinin","Ionization mode":"+","Mass":"431.2309","Retention Time":"1.14825","Score":"99.78","KEGG ID":"C10658","MS1 Composite Spectrum":"(432.2381, 120090.48)(433.2414, 31346.27)(434.2443, 6087.52)(435.2463, 934.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"MG(18:1(9Z)/0:0/0:0)","Annotations":"MG(18:1(9Z)/0:0/0:0) [ C21 H40 O4, overall=29.83, db=29.83, METLIN ID=62349, HMP ID=HMDB11567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(18:1(9Z)/0:0/0:0)","Ionization mode":"+","Mass":"356.2903","Retention Time":"1.1549166","Score":"29.83","KEGG ID":"","MS1 Composite Spectrum":"(357.2995, 3745.93)(358.2954, 1933.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 O4","Frequency":"12","HMP ID":"HMDB11567","LMP ID":""},{"Metabolite":"N-stearoyl tyrosine","Annotations":"N-stearoyl tyrosine [ C27 H45 N O4, overall=88.65, db=88.65, Lipid ID=LMFA08020100, METLIN ID=75482 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl tyrosine","Ionization mode":"+","Mass":"447.3341","Retention Time":"4.7948337","Score":"88.65","KEGG ID":"","MS1 Composite Spectrum":"(448.3414, 8119.1)(449.3434, 2647.66)(450.3463, 863.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 N O4","Frequency":"12","HMP ID":"","LMP ID":"LMFA08020100"},{"Metabolite":"para-Benzoquinone dioxime +6.0573335","Annotations":"para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=61.14, db=61.14, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ]","CAS Number":"105-11-3","ChEBI ID":"","Compound Name":"para-Benzoquinone dioxime +6.0573335","Ionization mode":"+","Mass":"138.0429","Retention Time":"6.0573335","Score":"61.14","KEGG ID":"C19345","MS1 Composite Spectrum":"(139.0504, 5551.55)(140.0451, 810.74)(156.0755, 980.39)(294.1211, 1078.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/12:0)","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=92.47, db=92.47, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0)","Ionization mode":"+","Mass":"715.428","Retention Time":"7.3225837","Score":"92.47","KEGG ID":"","MS1 Composite Spectrum":"(716.4353, 26591.1)(717.4387, 8673.22)(718.443, 1094.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C46 H75 O13 P, overall=66.24, db=66.24, Lipid ID=LMGP06010159, METLIN ID=80181 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"866.5002","Retention Time":"1.3369168","Score":"66.24","KEGG ID":"","MS1 Composite Spectrum":"(889.4894, 795.55)(890.4931, 687.17)(867.5075, 5942.32)(868.5107, 3276.87)(869.5118, 1491.06)(884.5332, 600.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H75 O13 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP06010159"},{"Metabolite":"PI(22:1(11Z)/0:0) +7.175916","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=88.68, db=88.68, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +7.175916","Ionization mode":"+","Mass":"671.4018","Retention Time":"7.175916","Score":"88.68","KEGG ID":"","MS1 Composite Spectrum":"(672.4091, 48197.4)(673.4119, 13050.81)(674.4147, 1350.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"12","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"p-Lactophenetide +6.45775","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=82.45, db=82.45, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide +6.45775","Ionization mode":"+","Mass":"209.1054","Retention Time":"6.45775","Score":"82.45","KEGG ID":"C14262","MS1 Composite Spectrum":"(210.1127, 21853.0)(211.116, 3624.37)(227.1384, 1139.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur","Annotations":"Propoxur [ C11 H15 N O3, overall=96.06, db=96.06, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur","Ionization mode":"+","Mass":"209.1057","Retention Time":"6.623167","Score":"96.06","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.113, 37537.25)(211.1162, 5539.51)(212.1214, 998.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Purpureacin-1","Annotations":"Purpureacin-1 [ C37 H66 O8, overall=48.14, db=48.14, CAS ID=150134-21-7, KEGG ID=C08505, METLIN ID=67027 ]","CAS Number":"150134-21-7","ChEBI ID":"","Compound Name":"Purpureacin-1","Ionization mode":"+","Mass":"655.5021","Retention Time":"1.0275002","Score":"48.14","KEGG ID":"C08505","MS1 Composite Spectrum":"(656.5105, 4291.38)(657.5176, 1469.12)(658.5225, 1855.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H66 O8","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Retronecine","Annotations":"Retronecine [ C8 H13 N O2, overall=98.33, db=98.33, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ]","CAS Number":"480-85-3","ChEBI ID":"","Compound Name":"Retronecine","Ionization mode":"+","Mass":"172.1215","Retention Time":"2.9596665","Score":"98.33","KEGG ID":"C06177","MS1 Composite Spectrum":"(173.1287, 88745.89)(174.1322, 7288.36)(175.1335, 878.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Sethoxydim","Annotations":"Sethoxydim [ C17 H29 N O3 S, overall=55.32, db=55.32, CAS ID=74051-80-2, KEGG ID=C18539, METLIN ID=72345 ]","CAS Number":"74051-80-2","ChEBI ID":"","Compound Name":"Sethoxydim","Ionization mode":"+","Mass":"327.1891","Retention Time":"1.5755835","Score":"55.32","KEGG ID":"C18539","MS1 Composite Spectrum":"(328.1969, 10659.02)(329.2005, 1967.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N O3 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"tachysterol3","Annotations":"tachysterol3 [ C27 H44 O, overall=78.78, db=78.78, Lipid ID=LMST03020223, METLIN ID=42160 ]","CAS Number":"","ChEBI ID":"","Compound Name":"tachysterol3","Ionization mode":"+","Mass":"384.3398","Retention Time":"1.0775833","Score":"78.78","KEGG ID":"","MS1 Composite Spectrum":"(385.3465, 6738.38)(386.3467, 1842.51)(387.3464, 521.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O","Frequency":"12","HMP ID":"","LMP ID":"LMST03020223"},{"Metabolite":"Tauroursocholic acid","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=79.65, db=79.65, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid","Ionization mode":"+","Mass":"515.2941","Retention Time":"3.76025","Score":"79.65","KEGG ID":"","MS1 Composite Spectrum":"(516.3014, 28149.8)(517.3052, 7188.63)(518.3071, 2055.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"12","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"THA","Annotations":"THA [ C24 H36 O2, overall=97.00, db=97.00, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA","Ionization mode":"+","Mass":"356.2715","Retention Time":"1.0845834","Score":"97","KEGG ID":"","MS1 Composite Spectrum":"(357.2788, 58114.71)(358.2822, 17687.0)(359.2868, 2267.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"12","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"TyrMe-Nap-OH","Annotations":"TyrMe-Nap-OH [ C29 H26 N2 O7, overall=55.96, db=55.96, METLIN ID=65340 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TyrMe-Nap-OH","Ionization mode":"+","Mass":"531.2049","Retention Time":"1.2454166","Score":"55.96","KEGG ID":"","MS1 Composite Spectrum":"(532.2123, 4739.82)(533.2144, 1715.05)(534.2134, 879.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H26 N2 O7","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"ZK118182 isopropyl ester","Annotations":"ZK118182 isopropyl ester [ C23 H37 Cl O5, overall=71.36, db=71.36, CAS ID=154927-31-8, METLIN ID=64834 ]","CAS Number":"154927-31-8","ChEBI ID":"","Compound Name":"ZK118182 isopropyl ester","Ionization mode":"+","Mass":"428.2328","Retention Time":"5.7938333","Score":"71.36","KEGG ID":"","MS1 Composite Spectrum":"(429.2399, 2037.17)(430.2462, 565.15)(431.243, 630.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H37 Cl O5","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.838182","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=98.85, db=98.85, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.838182","Ionization mode":"+","Mass":"425.314","Retention Time":"1.838182","Score":"98.85","KEGG ID":"","MS1 Composite Spectrum":"(426.3219, 593045.0)(427.3249, 171066.62)(428.3277, 27023.31)(429.3303, 3861.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"11","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=81.61, db=81.61, 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":"501.3664","Retention Time":"1.2687274","Score":"81.61","KEGG ID":"","MS1 Composite Spectrum":"(502.3734, 5126.46)(503.3763, 1723.54)(504.3843, 757.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O7","Frequency":"11","HMP ID":"","LMP ID":"LMST01010327"},{"Metabolite":"(R)-Flurbiprofen","Annotations":"(R)-Flurbiprofen [ C15 H13 F O2, overall=64.46, db=64.46, CAS ID=51543-40-9, METLIN ID=63045 ]","CAS Number":"51543-40-9","ChEBI ID":"","Compound Name":"(R)-Flurbiprofen","Ionization mode":"+","Mass":"244.0892","Retention Time":"2.378909","Score":"64.46","KEGG ID":"","MS1 Composite Spectrum":"(245.0966, 3584.25)(246.0982, 1044.6)(247.1037, 809.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 F O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +6.8130007","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=85.32, db=85.32, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +6.8130007","Ionization mode":"+","Mass":"179.0949","Retention Time":"6.8130007","Score":"85.32","KEGG ID":"","MS1 Composite Spectrum":"(180.1021, 25327.59)(181.1051, 3537.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"10-(beta-Dimethylaminopropionyl)phenothiazine","Annotations":"10-(beta-Dimethylaminopropionyl)phenothiazine [ C17 H18 N2 O S, overall=53.48, db=53.48, CAS ID=63834-04-8, KEGG ID=C17619, METLIN ID=71822 ]","CAS Number":"63834-04-8","ChEBI ID":"","Compound Name":"10-(beta-Dimethylaminopropionyl)phenothiazine","Ionization mode":"+","Mass":"298.1169","Retention Time":"3.2032728","Score":"53.48","KEGG ID":"C17619","MS1 Composite Spectrum":"(321.1064, 1123.77)(299.1241, 9194.22)(300.1264, 1354.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 N2 O S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid +1.336","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=77.22, db=77.22, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid +1.336","Ionization mode":"+","Mass":"374.2819","Retention Time":"1.336","Score":"77.22","KEGG ID":"","MS1 Composite Spectrum":"(375.2894, 6496.83)(376.2936, 2231.36)(377.2974, 1088.22)(749.5695, 942.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=86.86, db=86.86, 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":"143.0947","Retention Time":"7.072182","Score":"86.86","KEGG ID":"","MS1 Composite Spectrum":"(144.1021, 19783.94)(145.1045, 1462.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"11","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Naphthylamine","Annotations":"1-Naphthylamine [ C10 H9 N, overall=66.30, db=66.30, 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":"143.0736","Retention Time":"4.539273","Score":"66.3","KEGG ID":"C14790","MS1 Composite Spectrum":"(144.0812, 14160.37)(145.0859, 2313.63)(146.0805, 1475.03)(161.1072, 9705.94)(162.1182, 2463.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"24-hydroxy-10Z-tetracosenoic acid","Annotations":"24-hydroxy-10Z-tetracosenoic acid [ C24 H46 O3, overall=38.96, db=38.96, Lipid ID=LMFA01050215, METLIN ID=74592 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24-hydroxy-10Z-tetracosenoic acid","Ionization mode":"+","Mass":"382.344","Retention Time":"1.1236364","Score":"38.96","KEGG ID":"","MS1 Composite Spectrum":"(405.334, 944.0)(383.3515, 3861.72)(384.3497, 2003.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H46 O3","Frequency":"11","HMP ID":"","LMP ID":"LMFA01050215"},{"Metabolite":"35-aminobacteriohopane-32,33,34-triol","Annotations":"35-aminobacteriohopane-32,33,34-triol [ C35 H63 N O3, overall=58.45, db=58.45, Lipid ID=LMPR04000005, METLIN ID=53865 ]","CAS Number":"","ChEBI ID":"","Compound Name":"35-aminobacteriohopane-32,33,34-triol","Ionization mode":"+","Mass":"545.4805","Retention Time":"4.498728","Score":"58.45","KEGG ID":"","MS1 Composite Spectrum":"(546.4877, 2330.22)(547.4898, 1439.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H63 N O3","Frequency":"11","HMP ID":"","LMP ID":"LMPR04000005"},{"Metabolite":"3-Acetamidopropanal","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=87.21, db=87.21, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal","Ionization mode":"+","Mass":"115.0632","Retention Time":"1.3682727","Score":"87.21","KEGG ID":"C18170","MS1 Composite Spectrum":"(116.0705, 47889.87)(117.0737, 3456.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"3-Isopropylcatechol","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=59.01, db=59.01, 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":"152.0842","Retention Time":"1.1702728","Score":"59.01","KEGG ID":"C01014","MS1 Composite Spectrum":"(153.0905, 2754.04)(154.0885, 559.24)(170.1179, 20512.73)(171.1282, 3383.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"5(6)-EpETrE-EA","Annotations":"5(6)-EpETrE-EA [ C22 H37 N O3, overall=67.14, db=67.14, Lipid ID=LMFA08040032, METLIN ID=36762 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5(6)-EpETrE-EA","Ionization mode":"+","Mass":"380.3032","Retention Time":"1.5130908","Score":"67.14","KEGG ID":"","MS1 Composite Spectrum":"(381.3107, 6449.19)(382.3142, 2427.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H37 N O3","Frequency":"11","HMP ID":"","LMP ID":"LMFA08040032"},{"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=80.55, db=80.55, 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":"354.2557","Retention Time":"1.0463636","Score":"80.55","KEGG ID":"","MS1 Composite Spectrum":"(355.263, 11180.91)(356.2667, 3369.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O2","Frequency":"11","HMP ID":"","LMP ID":"LMST04010327"},{"Metabolite":"605.864@6.7756367","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"605.864@6.7756367","Ionization mode":"+","Mass":"605.864","Retention Time":"6.7756367","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(606.8712, 31736.26)(607.8739, 2957.04)(608.8584, 597.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"8-Hydroxyadenine +3.9255457","Annotations":"8-Hydroxyadenine [ C5 H5 N5 O, overall=76.31, db=76.31, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ]","CAS Number":"21149-26-8","ChEBI ID":"","Compound Name":"8-Hydroxyadenine +3.9255457","Ionization mode":"+","Mass":"151.0503","Retention Time":"3.9255457","Score":"76.31","KEGG ID":"","MS1 Composite Spectrum":"(174.039, 4231.04)(152.0573, 18260.02)(153.065, 1686.35)(154.0526, 639.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N5 O","Frequency":"11","HMP ID":"HMDB00542","LMP ID":""},{"Metabolite":"9-undecynoic acid","Annotations":"9-undecynoic acid [ C11 H18 O2, overall=65.52, db=65.52, METLIN ID=35271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-undecynoic acid","Ionization mode":"+","Mass":"182.1307","Retention Time":"1.2131819","Score":"65.52","KEGG ID":"","MS1 Composite Spectrum":"(387.2534, 1471.38)(183.1379, 2832.08)(184.1333, 795.14)(200.1659, 7790.92)(201.1699, 1500.29)(382.2929, 1476.52)(365.2652, 894.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"all-trans-hexaprenyl diphosphate","Annotations":"all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=88.32, db=88.32, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-hexaprenyl diphosphate","Ionization mode":"+","Mass":"603.346","Retention Time":"3.944818","Score":"88.32","KEGG ID":"C01230","MS1 Composite Spectrum":"(604.3542, 5946.99)(605.3568, 1778.98)(606.3596, 698.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"11","HMP ID":"","LMP ID":"LMPR03030005"},{"Metabolite":"A-Norpregn-3(5)-ene-2,20-dione","Annotations":"A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=77.65, db=77.65, KEGG ID=C15263, METLIN ID=70740 ]","CAS Number":"","ChEBI ID":"","Compound Name":"A-Norpregn-3(5)-ene-2,20-dione","Ionization mode":"+","Mass":"300.2092","Retention Time":"1.1511818","Score":"77.65","KEGG ID":"C15263","MS1 Composite Spectrum":"(301.2163, 15886.65)(302.2218, 2815.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H22 O5","Annotations":"[ C10 H22 O5, overall=22.48, db=0.00, mfg=44.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H22 O5","Ionization mode":"+","Mass":"222.1494","Retention Time":"1.490182","Score":"22.48","KEGG ID":"","MS1 Composite Spectrum":"(223.1567, 2271.14)(224.1584, 700.07)(225.1504, 535.78)(240.1805, 2479.36)(241.1801, 889.62)(445.3018, 862.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H22 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H23 N O2","Annotations":"[ C13 H23 N O2, overall=37.58, db=0.00, mfg=75.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H23 N O2","Ionization mode":"+","Mass":"225.1733","Retention Time":"1.332909","Score":"37.58","KEGG ID":"","MS1 Composite Spectrum":"(226.1808, 17250.07)(227.1807, 3176.36)(243.2056, 1105.06)(468.3816, 608.53)(451.3488, 1166.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H6 N5 O16","Annotations":"[ C15 H6 N5 O16, overall=33.77, db=0.00, mfg=67.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H6 N5 O16","Ionization mode":"+","Mass":"511.9789","Retention Time":"7.586","Score":"33.77","KEGG ID":"","MS1 Composite Spectrum":"(512.9859, 15608.16)(513.9894, 2083.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H6 N5 O16","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H39 N11 O7","Annotations":"[ C16 H39 N11 O7, overall=36.77, db=0.00, mfg=73.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H39 N11 O7","Ionization mode":"+","Mass":"497.3033","Retention Time":"7.4746366","Score":"36.77","KEGG ID":"","MS1 Composite Spectrum":"(498.3104, 13363.91)(499.3133, 1839.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H39 N11 O7","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H2 N O22 S","Annotations":"[ C19 H2 N O22 S, overall=35.66, db=0.00, mfg=71.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H2 N O22 S","Ionization mode":"+","Mass":"627.8771","Retention Time":"6.9645457","Score":"35.66","KEGG ID":"","MS1 Composite Spectrum":"(628.8846, 33342.39)(629.8867, 4613.68)(630.8718, 745.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H2 N O22 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H39 N8","Annotations":"[ C19 H39 N8, overall=33.48, db=0.00, mfg=66.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H39 N8","Ionization mode":"+","Mass":"379.3295","Retention Time":"1.2132727","Score":"33.48","KEGG ID":"","MS1 Composite Spectrum":"(380.3364, 3687.32)(381.3397, 1353.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N8","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H29 N19 O8 S2","Annotations":"[ C23 H29 N19 O8 S2, overall=43.36, db=0.00, mfg=86.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H29 N19 O8 S2","Ionization mode":"+","Mass":"763.1853","Retention Time":"1.0198182","Score":"43.36","KEGG ID":"","MS1 Composite Spectrum":"(764.1968, 4527.43)(765.195, 1599.09)(766.1916, 773.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N19 O8 S2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H55 N O14 +6.865364","Annotations":"[ C26 H55 N O14, overall=45.57, db=0.00, mfg=91.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H55 N O14 +6.865364","Ionization mode":"+","Mass":"605.3623","Retention Time":"6.865364","Score":"45.57","KEGG ID":"","MS1 Composite Spectrum":"(606.3697, 63235.7)(607.3729, 14813.06)(608.3763, 1370.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H55 N O14","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H47 N8 O3","Annotations":"[ C27 H47 N8 O3, overall=38.01, db=0.00, mfg=76.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H47 N8 O3","Ionization mode":"+","Mass":"531.3781","Retention Time":"1.4672729","Score":"38.01","KEGG ID":"","MS1 Composite Spectrum":"(532.3853, 4163.8)(533.3874, 1509.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H47 N8 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H51 Cl N2 O4 S","Annotations":"[ C28 H51 Cl N2 O4 S, overall=33.27, db=0.00, mfg=66.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H51 Cl N2 O4 S","Ionization mode":"+","Mass":"546.3209","Retention Time":"1.5009091","Score":"33.27","KEGG ID":"","MS1 Composite Spectrum":"(547.3282, 5290.98)(548.3314, 2050.77)(549.3429, 3237.26)(550.3465, 1504.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H51 Cl N2 O4 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H23 N O S2","Annotations":"[ C29 H23 N O S2, overall=36.36, db=0.00, mfg=72.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H23 N O S2","Ionization mode":"+","Mass":"465.1218","Retention Time":"1.0470909","Score":"36.36","KEGG ID":"","MS1 Composite Spectrum":"(466.1305, 5539.81)(467.1284, 2533.6)(468.128, 842.91)(483.1553, 3255.97)(484.1518, 1118.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H23 N O S2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H59 N O9","Annotations":"[ C31 H59 N O9, overall=45.06, db=0.00, mfg=90.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H59 N O9","Ionization mode":"+","Mass":"589.4187","Retention Time":"1.5688182","Score":"45.06","KEGG ID":"","MS1 Composite Spectrum":"(590.426, 5233.48)(591.4287, 1802.01)(592.4338, 752.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 N O9","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H77 N O S2","Annotations":"[ C38 H77 N O S2, overall=46.26, db=0.00, mfg=92.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H77 N O S2","Ionization mode":"+","Mass":"627.5434","Retention Time":"1.0189999","Score":"46.26","KEGG ID":"","MS1 Composite Spectrum":"(628.5515, 3865.53)(629.555, 1557.22)(630.5514, 530.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H77 N O S2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H51 N26 O","Annotations":"[ C45 H51 N26 O, overall=31.59, db=0.00, mfg=63.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H51 N26 O","Ionization mode":"+","Mass":"971.4741","Retention Time":"1.0368181","Score":"31.59","KEGG ID":"","MS1 Composite Spectrum":"(972.4814, 10457.84)(973.4846, 6147.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H51 N26 O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H7 N O5 S","Annotations":"[ C6 H7 N O5 S, overall=48.90, db=0.00, mfg=97.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H7 N O5 S","Ionization mode":"+","Mass":"205.0051","Retention Time":"0.8925455","Score":"48.9","KEGG ID":"","MS1 Composite Spectrum":"(227.9943, 2595.77)(206.0124, 10805.39)(207.0147, 821.22)(208.0103, 689.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O5 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10621","Annotations":"CAY10621 [ C26 H45 N O4, overall=91.89, db=91.89, CAS ID=120005-55-2, METLIN ID=45549 ]","CAS Number":"120005-55-2","ChEBI ID":"","Compound Name":"CAY10621","Ionization mode":"+","Mass":"435.3347","Retention Time":"1.0409092","Score":"91.89","KEGG ID":"","MS1 Composite Spectrum":"(436.342, 9411.78)(437.3456, 3450.22)(438.3493, 777.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=95.74, db=95.74, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin","Ionization mode":"+","Mass":"592.3244","Retention Time":"1.2424544","Score":"95.74","KEGG ID":"C05148","MS1 Composite Spectrum":"(593.3319, 11572.72)(594.3339, 4133.36)(595.3381, 1316.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"DMPO +6.4671817","Annotations":"DMPO [ C6 H11 N O, overall=99.90, db=99.90, CAS ID=3317-61-1, METLIN ID=64638 ]","CAS Number":"3317-61-1","ChEBI ID":"","Compound Name":"DMPO +6.4671817","Ionization mode":"+","Mass":"113.084","Retention Time":"6.4671817","Score":"99.9","KEGG ID":"","MS1 Composite Spectrum":"(114.0911, 106954.87)(115.0945, 7336.91)(116.1053, 1091.0)(131.1179, 742783.44)(132.1209, 57626.75)(133.1227, 3347.78)(227.175, 1644.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=71.42, db=71.42, 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":"215.1529","Retention Time":"1.4166363","Score":"71.42","KEGG ID":"C18830","MS1 Composite Spectrum":"(238.1426, 1710.2)(216.1599, 2894.0)(217.1606, 542.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Evadol","Annotations":"Evadol [ C16 H19 N O3, overall=81.45, db=81.45, 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":"1.2625455","Score":"81.45","KEGG ID":"C15360","MS1 Composite Spectrum":"(274.1441, 15016.02)(275.1483, 3183.31)(291.1711, 3683.3)(292.1768, 1257.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin C1a +3.549727","Annotations":"Gentamicin C1a [ C19 H39 N5 O7, overall=94.36, db=94.36, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ]","CAS Number":"26098-04-4","ChEBI ID":"","Compound Name":"Gentamicin C1a +3.549727","Ionization mode":"+","Mass":"471.2678","Retention Time":"3.549727","Score":"94.36","KEGG ID":"C00908","MS1 Composite Spectrum":"(472.2747, 13742.44)(473.2782, 3254.66)(474.2807, 1097.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O7","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Gliquidone +1.8444546","Annotations":"Gliquidone [ C27 H33 N3 O6 S, overall=81.00, db=81.00, CAS ID=33342-05-1, METLIN ID=3123 ]","CAS Number":"33342-05-1","ChEBI ID":"","Compound Name":"Gliquidone +1.8444546","Ionization mode":"+","Mass":"544.2363","Retention Time":"1.8444546","Score":"81","KEGG ID":"","MS1 Composite Spectrum":"(545.2435, 14020.56)(546.2464, 6036.02)(547.2491, 1980.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H33 N3 O6 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=84.72, db=84.72, 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":"2.8788183","Score":"84.72","KEGG ID":"C00788","MS1 Composite Spectrum":"(206.0811, 603.76)(184.0974, 22804.02)(185.1004, 2780.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=67.16, db=67.16, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala","Ionization mode":"+","Mass":"202.1322","Retention Time":"4.135818","Score":"67.16","KEGG ID":"","MS1 Composite Spectrum":"(225.1221, 868.65)(203.1396, 4211.04)(204.1436, 833.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"L-Prolinamide","Annotations":"L-Prolinamide [ C5 H10 N2 O, overall=86.36, db=86.36, 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":"114.0788","Retention Time":"6.7332735","Score":"86.36","KEGG ID":"C19781","MS1 Composite Spectrum":"(115.0864, 13625.04)(116.0824, 1256.42)(132.1128, 47376.04)(133.1161, 3412.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Lys","Annotations":"Lys Lys Lys [ C18 H38 N6 O4, overall=53.24, db=53.24, METLIN ID=18451 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Lys","Ionization mode":"+","Mass":"419.3229","Retention Time":"1.0454545","Score":"53.24","KEGG ID":"","MS1 Composite Spectrum":"(420.3302, 3420.8)(421.3345, 1565.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N6 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Mequitazine +3.0796363","Annotations":"Mequitazine [ C20 H22 N2 S, overall=66.96, db=66.96, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ]","CAS Number":"29216-28-2","ChEBI ID":"","Compound Name":"Mequitazine +3.0796363","Ionization mode":"+","Mass":"322.1529","Retention Time":"3.0796363","Score":"66.96","KEGG ID":"C12755","MS1 Composite Spectrum":"(345.143, 3593.48)(346.1491, 882.67)(323.1601, 21820.63)(324.1641, 5255.46)(325.1702, 1018.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Multifidol","Annotations":"Multifidol [ C11 H14 O4, overall=70.53, db=70.53, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ]","CAS Number":"125074-06-8","ChEBI ID":"","Compound Name":"Multifidol","Ionization mode":"+","Mass":"210.0904","Retention Time":"1.1763636","Score":"70.53","KEGG ID":"C10709","MS1 Composite Spectrum":"(233.0797, 1672.03)(211.0974, 5356.68)(212.0997, 1053.03)(228.1258, 904.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"O-butanoyl-carnitine","Annotations":"O-butanoyl-carnitine [ C11 H22 N O4, overall=82.16, db=82.16, KEGG ID=C02862, METLIN ID=36666 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-butanoyl-carnitine","Ionization mode":"+","Mass":"231.1473","Retention Time":"1.7389091","Score":"82.16","KEGG ID":"C02862","MS1 Composite Spectrum":"(254.136, 1408.77)(232.1546, 8347.18)(233.1581, 1385.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"PE(9:0/9:0)[U]","Annotations":"PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=77.61, db=77.61, Lipid ID=LMGP02010285, METLIN ID=40682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(9:0/9:0)[U]","Ionization mode":"+","Mass":"495.2967","Retention Time":"6.2147274","Score":"77.61","KEGG ID":"","MS1 Composite Spectrum":"(496.304, 21049.57)(497.3072, 4236.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O8 P","Frequency":"11","HMP ID":"","LMP ID":"LMGP02010285"},{"Metabolite":"Perindoprilat lactam A","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=99.39, db=99.39, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A","Ionization mode":"+","Mass":"322.1887","Retention Time":"1.5990001","Score":"99.39","KEGG ID":"","MS1 Composite Spectrum":"(345.1791, 3340.2)(346.1808, 1114.33)(323.1967, 34202.68)(324.1999, 6860.34)(325.1989, 904.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=83.17, db=83.17, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide","Ionization mode":"+","Mass":"270.0746","Retention Time":"1.2568182","Score":"83.17","KEGG ID":"","MS1 Composite Spectrum":"(293.064, 2116.55)(271.0819, 12773.19)(272.0859, 1510.45)(288.1076, 3020.96)(289.111, 1243.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"PI(22:1(11Z)/0:0)","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=93.69, db=93.69, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0)","Ionization mode":"+","Mass":"671.4017","Retention Time":"7.1000905","Score":"93.69","KEGG ID":"","MS1 Composite Spectrum":"(672.4088, 26590.32)(673.4122, 8137.48)(674.4142, 943.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"11","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"PS(19:0/0:0)","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=88.17, db=88.17, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0)","Ionization mode":"+","Mass":"539.323","Retention Time":"6.443182","Score":"88.17","KEGG ID":"","MS1 Composite Spectrum":"(540.3303, 38491.54)(541.3338, 7708.55)(542.3338, 958.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"11","HMP ID":"","LMP ID":"LMGP03050028"},{"Metabolite":"Trichostatin A +6.2479997","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=74.57, db=74.57, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +6.2479997","Ionization mode":"+","Mass":"302.1632","Retention Time":"6.2479997","Score":"74.57","KEGG ID":"","MS1 Composite Spectrum":"(303.1704, 10907.14)(304.1732, 2999.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"11","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Tyr Thr Lys","Annotations":"Tyr Thr Lys [ C19 H30 N4 O6, overall=90.58, db=90.58, METLIN ID=22716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr Lys","Ionization mode":"+","Mass":"410.2149","Retention Time":"2.907091","Score":"90.58","KEGG ID":"","MS1 Composite Spectrum":"(433.2056, 891.12)(411.2226, 4529.84)(412.226, 863.58)(428.2487, 14975.07)(429.2522, 3114.53)(430.2563, 915.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N4 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Kanshone A","Annotations":"(-)-Kanshone A [ C15 H24 O2, overall=64.63, db=64.63, METLIN ID=53426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Kanshone A","Ionization mode":"+","Mass":"236.1788","Retention Time":"1.1384001","Score":"64.63","KEGG ID":"","MS1 Composite Spectrum":"(259.1701, 821.92)(237.1841, 3591.04)(238.1866, 1146.12)(254.2127, 12642.38)(255.2169, 3217.69)(473.3671, 621.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"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=97.42, db=97.42, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"425.3141","Retention Time":"1.6839001","Score":"97.42","KEGG ID":"","MS1 Composite Spectrum":"(426.321, 34550.11)(427.3245, 10549.41)(428.3274, 1811.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1000.2793@1.0093","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1000.2793@1.0093","Ionization mode":"+","Mass":"1000.2793","Retention Time":"1.0093","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1001.287, 23966.43)(1002.2857, 15055.03)(1003.2831, 7135.42)(1004.2821, 3047.14)(1005.2753, 1181.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1056.2844@1.0370001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1056.2844@1.0370001","Ionization mode":"+","Mass":"1056.2844","Retention Time":"1.0370001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1079.2758, 669.39)(1057.295, 14675.44)(1058.294, 8515.3)(1059.2933, 4570.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1074.2981@1.0069001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1074.2981@1.0069001","Ionization mode":"+","Mass":"1074.2981","Retention Time":"1.0069001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1075.3054, 17648.24)(1076.3037, 11414.14)(1077.3018, 5705.88)(1078.2987, 2755.81)(1079.29, 692.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"11(R)-HETE","Annotations":"11(R)-HETE [ C20 H32 O3, overall=71.16, db=71.16, Lipid ID=LMFA03060085, CAS ID=73347-43-0, METLIN ID=36337 ]","CAS Number":"73347-43-0","ChEBI ID":"","Compound Name":"11(R)-HETE","Ionization mode":"+","Mass":"320.2347","Retention Time":"1.1594","Score":"71.16","KEGG ID":"","MS1 Composite Spectrum":"(663.4532, 919.77)(321.2427, 6600.87)(322.2451, 1877.39)(323.2522, 1090.34)(338.2671, 982.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O3","Frequency":"10","HMP ID":"","LMP ID":"LMFA03060085"},{"Metabolite":"123.0173@7.2527","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"123.0173@7.2527","Ionization mode":"+","Mass":"123.0173","Retention Time":"7.2527","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(124.0243, 12854.06)(125.0261, 2451.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"17-Epiestriol +6.6743994","Annotations":"17-Epiestriol [ C18 H24 O3, overall=74.37, db=74.37, 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 +6.6743994","Ionization mode":"+","Mass":"310.1529","Retention Time":"6.6743994","Score":"74.37","KEGG ID":"","MS1 Composite Spectrum":"(311.16, 22164.47)(312.1628, 4124.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"10","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"1-Phenylbiguanide","Annotations":"1-Phenylbiguanide [ C8 H11 N5, overall=75.63, db=75.63, CAS ID=102-02-3, METLIN ID=44226 ]","CAS Number":"102-02-3","ChEBI ID":"","Compound Name":"1-Phenylbiguanide","Ionization mode":"+","Mass":"177.1006","Retention Time":"1.3675001","Score":"75.63","KEGG ID":"","MS1 Composite Spectrum":"(200.091, 5275.27)(201.1035, 1344.16)(178.1077, 43829.06)(179.12, 4694.46)(180.1025, 1983.53)(372.2375, 687.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=60.62, db=60.62, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1","Ionization mode":"+","Mass":"361.2464","Retention Time":"1.0692999","Score":"60.62","KEGG ID":"","MS1 Composite Spectrum":"(362.2539, 3752.58)(363.2553, 2486.72)(364.2647, 819.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +7.501401","Annotations":"2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=89.11, db=89.11, 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 +7.501401","Ionization mode":"+","Mass":"184.1327","Retention Time":"7.501401","Score":"89.11","KEGG ID":"C10916","MS1 Composite Spectrum":"(185.1399, 21486.56)(186.1442, 2712.46)(187.1446, 913.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +6.4694","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=99.94, db=99.94, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +6.4694","Ionization mode":"+","Mass":"145.1101","Retention Time":"6.4694","Score":"99.94","KEGG ID":"","MS1 Composite Spectrum":"(146.1175, 163003.78)(147.1207, 13729.65)(148.122, 1446.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"10","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=36.79, db=36.79, 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":"530.3179","Retention Time":"6.3043","Score":"36.79","KEGG ID":"","MS1 Composite Spectrum":"(531.3247, 9575.33)(532.3284, 1574.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H48 O7","Frequency":"10","HMP ID":"","LMP ID":"LMST04080001"},{"Metabolite":"3-Buten-1-amine +5.4347005","Annotations":"3-Buten-1-amine [ C4 H9 N, overall=84.55, db=84.55, KEGG ID=C12244, METLIN ID=69390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Buten-1-amine +5.4347005","Ionization mode":"+","Mass":"71.0733","Retention Time":"5.4347005","Score":"84.55","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0806, 12257.82)(73.0838, 946.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid +1.1628001","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=65.98, db=65.98, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +1.1628001","Ionization mode":"+","Mass":"246.1476","Retention Time":"1.1628001","Score":"65.98","KEGG ID":"","MS1 Composite Spectrum":"(269.1393, 1334.55)(247.1547, 8874.66)(248.1582, 2035.05)(249.1527, 1329.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"10","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-Hydroxyisovalerylcarnitine +1.3431001","Annotations":"3-Hydroxyisovalerylcarnitine [ C12 H24 N O5, overall=55.95, db=55.95, CAS ID=, METLIN ID=6505, HMP ID=HMDB02138 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxyisovalerylcarnitine +1.3431001","Ionization mode":"+","Mass":"239.1749","Retention Time":"1.3431001","Score":"55.95","KEGG ID":"","MS1 Composite Spectrum":"(262.165, 4838.01)(263.1667, 1997.99)(240.1805, 2103.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N O5","Frequency":"10","HMP ID":"HMDB02138","LMP ID":""},{"Metabolite":"3-Methylorsellinic Acid","Annotations":"3-Methylorsellinic Acid [ C9 H10 O4, overall=77.87, db=77.87, CAS ID=4707-46-4, METLIN ID=43818 ]","CAS Number":"4707-46-4","ChEBI ID":"","Compound Name":"3-Methylorsellinic Acid","Ionization mode":"+","Mass":"199.0855","Retention Time":"6.4679003","Score":"77.87","KEGG ID":"","MS1 Composite Spectrum":"(200.0922, 17156.32)(201.0977, 1993.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Trimethylammonio)but-2-enoate +6.1977997","Annotations":"4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=81.04, db=81.04, KEGG ID=C04114, METLIN ID=66118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Trimethylammonio)but-2-enoate +6.1977997","Ionization mode":"+","Mass":"143.0949","Retention Time":"6.1977997","Score":"81.04","KEGG ID":"C04114","MS1 Composite Spectrum":"(166.0866, 1583.22)(144.1022, 12988.18)(145.1046, 1248.03)(146.0912, 667.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"423.3561@1.2616999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"423.3561@1.2616999","Ionization mode":"+","Mass":"423.3561","Retention Time":"1.2616999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(424.3645, 1851.35)(425.3679, 1173.86)(426.3547, 762.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"487.351@1.2615999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"487.351@1.2615999","Ionization mode":"+","Mass":"487.351","Retention Time":"1.2615999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(488.3583, 686.21)(489.3556, 874.52)(490.3628, 639.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-Aminomethylindole","Annotations":"4-Aminomethylindole [ C9 H9 N2, overall=81.01, db=81.01, CAS ID=3468-18-6, METLIN ID=44973 ]","CAS Number":"3468-18-6","ChEBI ID":"","Compound Name":"4-Aminomethylindole","Ionization mode":"+","Mass":"167.0587","Retention Time":"1.9605001","Score":"81.01","KEGG ID":"","MS1 Composite Spectrum":"(168.0662, 12019.09)(169.0692, 1819.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=96.33, db=96.33, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine","Ionization mode":"+","Mass":"225.148","Retention Time":"6.6341004","Score":"96.33","KEGG ID":"C18619","MS1 Composite Spectrum":"(226.1553, 80587.09)(227.1591, 12123.15)(228.1608, 2192.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone +1.6017001","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=83.29, db=83.29, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone +1.6017001","Ionization mode":"+","Mass":"161.048","Retention Time":"1.6017001","Score":"83.29","KEGG ID":"C16716","MS1 Composite Spectrum":"(162.0552, 10475.0)(163.0592, 1353.19)(179.0801, 779.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxylevamisole Glucuronide","Annotations":"4-Hydroxylevamisole Glucuronide [ C17 H20 N2 O7 S, overall=55.78, db=55.78, CAS ID=90032-40-9, METLIN ID=728 ]","CAS Number":"90032-40-9","ChEBI ID":"","Compound Name":"4-Hydroxylevamisole Glucuronide","Ionization mode":"+","Mass":"418.0795","Retention Time":"0.7152","Score":"55.78","KEGG ID":"","MS1 Composite Spectrum":"(419.0868, 5265.91)(420.0914, 1908.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O7 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-PIOL","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=69.17, db=69.17, 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":"168.09","Retention Time":"1.9552","Score":"69.17","KEGG ID":"C13710","MS1 Composite Spectrum":"(169.0972, 18378.25)(170.1044, 1340.21)(171.1045, 1641.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"561.8378@6.5539002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"561.8378@6.5539002","Ionization mode":"+","Mass":"561.8378","Retention Time":"6.5539002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(562.8452, 26033.76)(563.8473, 2995.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"7-Tridecenoic acid; C13:1n-6","Annotations":"7-Tridecenoic acid; C13:1n-6 [ C13 H24 O2, overall=47.44, db=47.44, Lipid ID=LMFA01030595, METLIN ID=74252 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Tridecenoic acid; C13:1n-6","Ionization mode":"+","Mass":"212.178","Retention Time":"1.2373002","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(235.1686, 1482.55)(447.3461, 1331.21)(213.1851, 3995.69)(425.3663, 692.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O2","Frequency":"10","HMP ID":"","LMP ID":"LMFA01030595"},{"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=97.04, db=97.04, 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":"270.158","Retention Time":"6.3569","Score":"97.04","KEGG ID":"","MS1 Composite Spectrum":"(271.1654, 14948.85)(272.1691, 2040.84)(273.1687, 541.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Asn Asn","Annotations":"Ala Asn Asn [ C11 H19 N5 O6, overall=58.90, db=58.90, METLIN ID=23271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Asn Asn","Ionization mode":"+","Mass":"334.1604","Retention Time":"1.5733001","Score":"58.9","KEGG ID":"","MS1 Composite Spectrum":"(335.1687, 3184.7)(336.1728, 957.98)(337.1678, 765.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N5 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Allopumiliotoxin 267A","Annotations":"Allopumiliotoxin 267A [ C16 H29 N O2, overall=58.70, db=58.70, 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":"267.2194","Retention Time":"1.2371001","Score":"58.7","KEGG ID":"C20034","MS1 Composite Spectrum":"(268.2274, 3688.39)(269.2193, 866.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone","Annotations":"alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone [ C24 H28 O5, overall=65.59, db=65.59, Lipid ID=LMPK12120572, METLIN ID=52374 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone","Ionization mode":"+","Mass":"396.1945","Retention Time":"1.1141","Score":"65.59","KEGG ID":"","MS1 Composite Spectrum":"(397.2017, 2977.01)(398.2039, 1153.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O5","Frequency":"10","HMP ID":"","LMP ID":"LMPK12120572"},{"Metabolite":"Ammodendrine +7.22","Annotations":"Ammodendrine [ C12 H20 N2 O, overall=77.06, db=77.06, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ]","CAS Number":"494-15-5","ChEBI ID":"","Compound Name":"Ammodendrine +7.22","Ionization mode":"+","Mass":"230.1382","Retention Time":"7.22","Score":"77.06","KEGG ID":"C10125","MS1 Composite Spectrum":"(231.1453, 29572.21)(232.1494, 3633.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +1.6074","Annotations":"b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl [ C20 H22 O8, overall=65.40, db=65.40, 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 +1.6074","Ionization mode":"+","Mass":"407.1581","Retention Time":"1.6074","Score":"65.4","KEGG ID":"","MS1 Composite Spectrum":"(408.1647, 6990.56)(409.1726, 2066.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyloxyphenylisoserine Methylester","Annotations":"Benzyloxyphenylisoserine Methylester [ C17 H17 N O4, overall=69.22, db=69.22, CAS ID=32981-85-4, METLIN ID=73564 ]","CAS Number":"32981-85-4","ChEBI ID":"","Compound Name":"Benzyloxyphenylisoserine Methylester","Ionization mode":"+","Mass":"316.1427","Retention Time":"1.2111001","Score":"69.22","KEGG ID":"","MS1 Composite Spectrum":"(317.1501, 6795.41)(318.153, 2043.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H21 N O4","Annotations":"[ C10 H21 N O4, overall=32.88, db=0.00, mfg=65.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H21 N O4","Ionization mode":"+","Mass":"219.1471","Retention Time":"1.5481","Score":"32.88","KEGG ID":"","MS1 Composite Spectrum":"(242.1375, 976.89)(220.1543, 4812.92)(221.1567, 1113.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H19 N5 O3","Annotations":"[ C11 H19 N5 O3, overall=31.62, db=0.00, mfg=63.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H19 N5 O3","Ionization mode":"+","Mass":"269.1477","Retention Time":"6.0642","Score":"31.62","KEGG ID":"","MS1 Composite Spectrum":"(292.1399, 843.0)(270.155, 5613.39)(271.159, 1425.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N5 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H22 N2 O4 +3.5173001","Annotations":"[ C16 H22 N2 O4, overall=42.09, db=0.00, mfg=84.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H22 N2 O4 +3.5173001","Ionization mode":"+","Mass":"306.1583","Retention Time":"3.5173001","Score":"42.09","KEGG ID":"","MS1 Composite Spectrum":"(329.1468, 1765.07)(635.3071, 938.89)(307.1654, 6782.44)(308.1685, 1416.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H31 N5","Annotations":"[ C17 H31 N5, overall=41.10, db=0.00, mfg=82.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H31 N5","Ionization mode":"+","Mass":"305.2571","Retention Time":"1.2061001","Score":"41.1","KEGG ID":"","MS1 Composite Spectrum":"(328.244, 631.94)(306.2647, 7345.95)(307.2663, 1613.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 N5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H43 N16 O7 +6.7519007","Annotations":"[ C17 H43 N16 O7, overall=48.06, db=0.00, mfg=96.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H43 N16 O7 +6.7519007","Ionization mode":"+","Mass":"583.3493","Retention Time":"6.7519007","Score":"48.06","KEGG ID":"","MS1 Composite Spectrum":"(584.3567, 57894.84)(585.3596, 12413.96)(586.3628, 1434.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H43 N16 O7","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H41 N6 O8","Annotations":"[ C19 H41 N6 O8, overall=43.23, db=0.00, mfg=86.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H41 N6 O8","Ionization mode":"+","Mass":"481.2992","Retention Time":"6.3157005","Score":"43.23","KEGG ID":"","MS1 Composite Spectrum":"(482.3069, 184453.05)(483.3098, 29571.3)(484.3128, 1700.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H41 N6 O8","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H2 N2 O21 S +7.0801","Annotations":"[ C21 H2 N2 O21 S, overall=31.24, db=0.00, mfg=62.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H2 N2 O21 S +7.0801","Ionization mode":"+","Mass":"649.8902","Retention Time":"7.0801","Score":"31.24","KEGG ID":"","MS1 Composite Spectrum":"(650.8975, 37070.72)(651.9008, 4104.75)(652.8912, 728.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H2 N2 O21 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H51 N21 O4 S","Annotations":"[ C21 H51 N21 O4 S, overall=43.41, db=0.00, mfg=86.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H51 N21 O4 S","Ionization mode":"+","Mass":"693.4148","Retention Time":"7.1966004","Score":"43.41","KEGG ID":"","MS1 Composite Spectrum":"(694.422, 19271.32)(695.4249, 4563.12)(696.4273, 895.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H51 N21 O4 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H11 N10 O2","Annotations":"[ C22 H11 N10 O2, overall=34.82, db=0.00, mfg=69.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H11 N10 O2","Ionization mode":"+","Mass":"447.1089","Retention Time":"1.0472","Score":"34.82","KEGG ID":"","MS1 Composite Spectrum":"(448.1157, 4798.15)(449.1127, 1546.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H11 N10 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H43 N4 O","Annotations":"[ C22 H43 N4 O, overall=23.37, db=0.00, mfg=46.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H43 N4 O","Ionization mode":"+","Mass":"379.3442","Retention Time":"1.1019001","Score":"23.37","KEGG ID":"","MS1 Composite Spectrum":"(402.3327, 1254.27)(403.329, 1178.65)(380.3504, 1603.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 N4 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H41 N8 O","Annotations":"[ C24 H41 N8 O, overall=45.19, db=0.00, mfg=90.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H41 N8 O","Ionization mode":"+","Mass":"457.3397","Retention Time":"1.2327999","Score":"45.19","KEGG ID":"","MS1 Composite Spectrum":"(458.3474, 9012.38)(459.3504, 3144.36)(460.3528, 997.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N8 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H49 Cl N O5","Annotations":"[ C25 H49 Cl N O5, overall=37.97, db=0.00, mfg=75.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H49 Cl N O5","Ionization mode":"+","Mass":"478.3292","Retention Time":"1.3427","Score":"37.97","KEGG ID":"","MS1 Composite Spectrum":"(501.3217, 1188.93)(479.3361, 3165.82)(480.3423, 970.79)(481.3344, 1462.6)(496.364, 548.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H49 Cl N O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H52 O S2","Annotations":"[ C25 H52 O S2, overall=35.78, db=0.00, mfg=71.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H52 O S2","Ionization mode":"+","Mass":"432.3447","Retention Time":"1.2335","Score":"35.78","KEGG ID":"","MS1 Composite Spectrum":"(455.3343, 1541.38)(456.3333, 898.19)(433.3514, 1403.76)(450.379, 4125.79)(451.3822, 1199.3)(452.3908, 973.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H52 O S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H53 N8 O10 +7.0788994","Annotations":"[ C27 H53 N8 O10, overall=46.53, db=0.00, mfg=93.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H53 N8 O10 +7.0788994","Ionization mode":"+","Mass":"649.3886","Retention Time":"7.0788994","Score":"46.53","KEGG ID":"","MS1 Composite Spectrum":"(650.396, 57258.32)(651.399, 16113.04)(652.403, 1408.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H53 N8 O10","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H24 N9 O S2","Annotations":"[ C32 H24 N9 O S2, overall=43.63, db=0.00, mfg=87.25 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H24 N9 O S2","Ionization mode":"+","Mass":"614.156","Retention Time":"1.0275999","Score":"43.63","KEGG ID":"","MS1 Composite Spectrum":"(615.1637, 34368.08)(616.1613, 14146.77)(617.1619, 4657.54)(618.1581, 933.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H24 N9 O S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H44 N4 O4 +4.4172","Annotations":"[ C32 H44 N4 O4, overall=46.89, db=0.00, mfg=93.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H44 N4 O4 +4.4172","Ionization mode":"+","Mass":"548.3357","Retention Time":"4.4172","Score":"46.89","KEGG ID":"","MS1 Composite Spectrum":"(549.3432, 10114.96)(550.3467, 4264.56)(551.3515, 1110.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 N4 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H50 N27 O3","Annotations":"[ C33 H50 N27 O3, overall=32.00, db=0.00, mfg=64.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H50 N27 O3","Ionization mode":"+","Mass":"872.4583","Retention Time":"5.6989007","Score":"32","KEGG ID":"","MS1 Composite Spectrum":"(873.4651, 3006.9)(874.4684, 1680.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N27 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H57 N29 O","Annotations":"[ C36 H57 N29 O, overall=34.12, db=0.00, mfg=68.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H57 N29 O","Ionization mode":"+","Mass":"911.5297","Retention Time":"5.8478994","Score":"34.12","KEGG ID":"","MS1 Composite Spectrum":"(912.537, 3001.99)(913.5404, 1447.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H57 N29 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H12 O3 S","Annotations":"[ C6 H12 O3 S, overall=48.73, db=0.00, mfg=97.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H12 O3 S","Ionization mode":"+","Mass":"164.0512","Retention Time":"2.8215","Score":"48.73","KEGG ID":"","MS1 Composite Spectrum":"(187.0409, 2423.8)(165.0585, 31121.45)(166.062, 2671.11)(167.0552, 1487.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O3 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H16 O2 S","Annotations":"[ C8 H16 O2 S, overall=23.65, db=0.00, mfg=47.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H16 O2 S","Ionization mode":"+","Mass":"176.0868","Retention Time":"1.5718","Score":"23.65","KEGG ID":"","MS1 Composite Spectrum":"(177.0939, 3077.01)(370.2045, 2164.28)(353.1818, 1432.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O2 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"DIBOA","Annotations":"DIBOA [ C8 H7 N O4, overall=82.37, db=82.37, CAS ID=17359-54-5, KEGG ID=C15770, METLIN ID=64531 ]","CAS Number":"17359-54-5","ChEBI ID":"","Compound Name":"DIBOA","Ionization mode":"+","Mass":"181.0381","Retention Time":"1.6303002","Score":"82.37","KEGG ID":"C15770","MS1 Composite Spectrum":"(182.0452, 4510.87)(183.0492, 759.04)(199.0717, 13464.58)(200.0765, 1713.59)(201.0738, 871.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +3.3627002","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.63, db=83.63, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +3.3627002","Ionization mode":"+","Mass":"324.1684","Retention Time":"3.3627002","Score":"83.63","KEGG ID":"","MS1 Composite Spectrum":"(347.1575, 2908.58)(348.1602, 680.88)(325.1758, 7684.27)(326.1792, 1616.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +6.4651003","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=97.48, db=97.48, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +6.4651003","Ionization mode":"+","Mass":"324.1684","Retention Time":"6.4651003","Score":"97.48","KEGG ID":"","MS1 Composite Spectrum":"(325.1756, 90883.92)(326.1787, 18247.23)(327.1859, 3394.91)(328.1937, 714.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=96.20, db=96.20, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan","Ionization mode":"+","Mass":"268.1425","Retention Time":"6.8387003","Score":"96.2","KEGG ID":"","MS1 Composite Spectrum":"(269.1498, 57026.16)(270.1528, 10516.48)(271.1591, 1538.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate +1.4954","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=99.31, db=99.31, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate +1.4954","Ionization mode":"+","Mass":"469.2573","Retention Time":"1.4954","Score":"99.31","KEGG ID":"C13441","MS1 Composite Spectrum":"(470.2646, 27510.81)(471.268, 8128.25)(472.272, 1605.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Ethambutol aldehyde","Annotations":"Ethambutol aldehyde [ C10 H20 N2 O2, overall=99.30, db=99.30, CAS ID=502-25-0, METLIN ID=2588 ]","CAS Number":"502-25-0","ChEBI ID":"","Compound Name":"Ethambutol aldehyde","Ionization mode":"+","Mass":"200.1528","Retention Time":"2.2171998","Score":"99.3","KEGG ID":"","MS1 Composite Spectrum":"(201.1601, 60245.36)(202.1629, 7152.37)(203.1655, 923.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Gabapentin","Annotations":"Gabapentin [ C9 H17 N O2, overall=79.35, db=79.35, 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":"1.1696999","Score":"79.35","KEGG ID":"C07018","MS1 Composite Spectrum":"(172.1336, 23623.37)(173.1359, 3567.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O2","Frequency":"10","HMP ID":"HMDB05015","LMP ID":""},{"Metabolite":"Gliquidone +1.6873001","Annotations":"Gliquidone [ C27 H33 N3 O6 S, overall=86.54, db=86.54, CAS ID=33342-05-1, METLIN ID=3123 ]","CAS Number":"33342-05-1","ChEBI ID":"","Compound Name":"Gliquidone +1.6873001","Ionization mode":"+","Mass":"544.2366","Retention Time":"1.6873001","Score":"86.54","KEGG ID":"","MS1 Composite Spectrum":"(545.2437, 14201.01)(546.2462, 5673.12)(547.2483, 1760.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H33 N3 O6 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=53.13, db=53.13, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine","Ionization mode":"+","Mass":"173.1054","Retention Time":"1.6667999","Score":"53.13","KEGG ID":"","MS1 Composite Spectrum":"(174.1127, 6187.33)(175.1124, 979.16)(176.1115, 869.13)(191.1378, 697.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"10","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hypericin","Annotations":"Hypericin [ C30 H16 O8, overall=37.13, db=37.13, Lipid ID=LMPK13040001, KEGG ID=C07606, METLIN ID=41034 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hypericin","Ionization mode":"+","Mass":"504.0801","Retention Time":"1.0536","Score":"37.13","KEGG ID":"C07606","MS1 Composite Spectrum":"(505.0899, 5092.11)(506.0918, 2287.9)(507.087, 1807.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H16 O8","Frequency":"10","HMP ID":"","LMP ID":"LMPK13040001"},{"Metabolite":"Isobutyrylglycine","Annotations":"Isobutyrylglycine [ C6 H11 N O3, overall=75.45, db=75.45, CAS ID=15926-18-8, METLIN ID=5698, HMP ID=HMDB00730 ]","CAS Number":"15926-18-8","ChEBI ID":"","Compound Name":"Isobutyrylglycine","Ionization mode":"+","Mass":"145.0739","Retention Time":"2.1017","Score":"75.45","KEGG ID":"","MS1 Composite Spectrum":"(146.0811, 10813.68)(147.0847, 838.04)(148.0752, 776.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"10","HMP ID":"HMDB00730","LMP ID":""},{"Metabolite":"Isonicotineamide","Annotations":"Isonicotineamide [ C6 H6 N2 O, overall=87.31, db=87.31, CAS ID=1453-82-3, KEGG ID=C02421, METLIN ID=65768 ]","CAS Number":"1453-82-3","ChEBI ID":"","Compound Name":"Isonicotineamide","Ionization mode":"+","Mass":"122.0478","Retention Time":"6.2707","Score":"87.31","KEGG ID":"C02421","MS1 Composite Spectrum":"(123.0551, 129604.38)(124.0585, 9137.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Istamycin AO","Annotations":"Istamycin AO [ C13 H27 N3 O7, overall=73.99, db=73.99, KEGG ID=C17982, METLIN ID=71978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin AO","Ionization mode":"+","Mass":"354.213","Retention Time":"5.0884004","Score":"73.99","KEGG ID":"C17982","MS1 Composite Spectrum":"(355.2202, 23312.79)(356.2231, 2591.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H27 N3 O7","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Juvabione +6.4171996","Annotations":"Juvabione [ C16 H26 O3, overall=78.65, db=78.65, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ]","CAS Number":"17904-27-7","ChEBI ID":"","Compound Name":"Juvabione +6.4171996","Ionization mode":"+","Mass":"288.1687","Retention Time":"6.4171996","Score":"78.65","KEGG ID":"C09693","MS1 Composite Spectrum":"(289.176, 15731.11)(290.1799, 2420.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.613","Annotations":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=98.95, db=98.95, CAS ID=6739-31-7, METLIN ID=1219 ]","CAS Number":"6739-31-7","ChEBI ID":"","Compound Name":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.613","Ionization mode":"+","Mass":"225.1004","Retention Time":"6.613","Score":"98.95","KEGG ID":"","MS1 Composite Spectrum":"(226.1078, 90434.55)(227.1113, 11561.06)(228.1127, 1685.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline +8.3212","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=98.69, db=98.69, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +8.3212","Ionization mode":"+","Mass":"228.1479","Retention Time":"8.3212","Score":"98.69","KEGG ID":"","MS1 Composite Spectrum":"(229.1552, 477972.75)(230.1582, 64509.69)(231.1608, 7265.79)(232.163, 838.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"10","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"Lyngbyatoxin","Annotations":"Lyngbyatoxin [ C27 H39 N3 O2, overall=74.96, db=74.96, CAS ID=70497-14-2, KEGG ID=C15720, METLIN ID=71051 ]","CAS Number":"70497-14-2","ChEBI ID":"","Compound Name":"Lyngbyatoxin","Ionization mode":"+","Mass":"459.2864","Retention Time":"6.2002","Score":"74.96","KEGG ID":"C15720","MS1 Composite Spectrum":"(460.2937, 211352.75)(461.2965, 30013.51)(462.2989, 1579.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 N3 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Thr Tyr","Annotations":"Lys Thr Tyr [ C19 H30 N4 O6, overall=73.58, db=73.58, METLIN ID=17627 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Thr Tyr","Ionization mode":"+","Mass":"427.2416","Retention Time":"3.1305","Score":"73.58","KEGG ID":"","MS1 Composite Spectrum":"(428.2489, 7089.26)(429.252, 1978.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N4 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Melibiose","Annotations":"Melibiose [ C12 H22 O11, overall=78.79, db=78.79, CAS ID=585-99-9, KEGG ID=C05402, METLIN ID=3478, HMP ID=HMDB00048 ]","CAS Number":"585-99-9","ChEBI ID":"","Compound Name":"Melibiose","Ionization mode":"+","Mass":"364.0983","Retention Time":"6.0593","Score":"78.79","KEGG ID":"C05402","MS1 Composite Spectrum":"(365.1044, 8428.69)(366.1099, 1157.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"10","HMP ID":"HMDB00048","LMP ID":""},{"Metabolite":"Methyldopexamine sulfate +1.4518001","Annotations":"Methyldopexamine sulfate [ C23 H34 N2 O5 S, overall=75.59, db=75.59, CAS ID=, METLIN ID=2392 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopexamine sulfate +1.4518001","Ionization mode":"+","Mass":"467.2418","Retention Time":"1.4518001","Score":"75.59","KEGG ID":"","MS1 Composite Spectrum":"(468.2491, 34423.18)(469.2526, 10203.26)(470.2627, 3974.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 N2 O5 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Annotations":"MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C23 H36 O4, overall=83.06, db=83.06, METLIN ID=62333, HMP ID=HMDB11550 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Ionization mode":"+","Mass":"398.2431","Retention Time":"1.124","Score":"83.06","KEGG ID":"","MS1 Composite Spectrum":"(399.2507, 15937.18)(400.2548, 3931.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 O4","Frequency":"10","HMP ID":"HMDB11550","LMP ID":""},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=85.49, db=85.49, 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":"282.1582","Retention Time":"6.7297006","Score":"85.49","KEGG ID":"C04335","MS1 Composite Spectrum":"(283.1655, 54642.45)(284.1685, 9694.39)(285.1573, 3146.04)(286.1531, 302.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"N-decanoyl-L-Homoserine lactone","Annotations":"N-decanoyl-L-Homoserine lactone [ C14 H25 N O3, overall=82.64, db=82.64, 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":"255.1829","Retention Time":"5.5036","Score":"82.64","KEGG ID":"","MS1 Composite Spectrum":"(256.1908, 9297.71)(257.1927, 1683.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"N-palmitoyl tyrosine","Annotations":"N-palmitoyl tyrosine [ C25 H41 N O4, overall=79.27, db=79.27, Lipid ID=LMFA08020098, METLIN ID=75480 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl tyrosine","Ionization mode":"+","Mass":"419.306","Retention Time":"1.1794001","Score":"79.27","KEGG ID":"","MS1 Composite Spectrum":"(420.3132, 13918.65)(421.3164, 3481.24)(422.3163, 1270.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H41 N O4","Frequency":"10","HMP ID":"","LMP ID":"LMFA08020098"},{"Metabolite":"Pederin","Annotations":"Pederin [ C25 H45 N O9, overall=66.28, db=66.28, CAS ID=27973-72-4, KEGG ID=C15760, METLIN ID=71091 ]","CAS Number":"27973-72-4","ChEBI ID":"","Compound Name":"Pederin","Ionization mode":"+","Mass":"503.3127","Retention Time":"6.4322","Score":"66.28","KEGG ID":"C15760","MS1 Composite Spectrum":"(504.32, 144371.72)(505.323, 25606.17)(506.3255, 1572.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N O9","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Phencyclidine","Annotations":"Phencyclidine [ C17 H25 N, overall=82.95, db=82.95, CAS ID=77-10-1, KEGG ID=C07575, METLIN ID=66688 ]","CAS Number":"77-10-1","ChEBI ID":"","Compound Name":"Phencyclidine","Ionization mode":"+","Mass":"243.1989","Retention Time":"3.0248","Score":"82.95","KEGG ID":"C07575","MS1 Composite Spectrum":"(244.2059, 7857.87)(245.2104, 1692.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidione +1.1708","Annotations":"Piperidione [ C9 H15 N O2, overall=63.51, db=63.51, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ]","CAS Number":"77-03-2","ChEBI ID":"","Compound Name":"Piperidione +1.1708","Ionization mode":"+","Mass":"169.1106","Retention Time":"1.1708","Score":"63.51","KEGG ID":"C17730","MS1 Composite Spectrum":"(192.1024, 893.23)(170.1179, 17995.66)(171.1286, 2688.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=63.02, db=63.02, 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":"209.1056","Retention Time":"1.5072","Score":"63.02","KEGG ID":"C14262","MS1 Composite Spectrum":"(210.1128, 10840.73)(211.1233, 1886.13)(227.1385, 1186.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide +6.3553","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=94.82, db=94.82, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide +6.3553","Ionization mode":"+","Mass":"209.1056","Retention Time":"6.3553","Score":"94.82","KEGG ID":"C14262","MS1 Composite Spectrum":"(210.113, 22686.19)(211.1167, 3054.41)(212.1211, 820.62)(227.1391, 2316.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ser Gly","Annotations":"Pro Ser Gly [ C10 H17 N3 O5, overall=97.84, db=97.84, METLIN ID=17780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ser Gly","Ionization mode":"+","Mass":"259.1171","Retention Time":"6.2986","Score":"97.84","KEGG ID":"","MS1 Composite Spectrum":"(260.1243, 37628.54)(261.1281, 4979.26)(262.13, 860.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Promecarb","Annotations":"Promecarb [ C12 H17 N O2, overall=78.29, db=78.29, CAS ID=2631-37-0, KEGG ID=C18956, METLIN ID=72716 ]","CAS Number":"2631-37-0","ChEBI ID":"","Compound Name":"Promecarb","Ionization mode":"+","Mass":"207.1257","Retention Time":"6.3100996","Score":"78.29","KEGG ID":"C18956","MS1 Composite Spectrum":"(230.1141, 4398.76)(231.1224, 1083.5)(208.1339, 9805.05)(209.1367, 1850.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"S-2-Octenoyl CoA","Annotations":"S-2-Octenoyl CoA [ C29 H48 N7 O17 P3 S, overall=56.27, db=56.27, CAS ID=71629-68-0, METLIN ID=58140, HMP ID=HMDB02992 ]","CAS Number":"71629-68-0","ChEBI ID":"","Compound Name":"S-2-Octenoyl CoA","Ionization mode":"+","Mass":"908.2494","Retention Time":"1.0182","Score":"56.27","KEGG ID":"","MS1 Composite Spectrum":"(909.2428, 15200.26)(910.2378, 13584.62)(911.2372, 8271.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H48 N7 O17 P3 S","Frequency":"10","HMP ID":"HMDB02992","LMP ID":""},{"Metabolite":"Trimethylolpropane triacrylate","Annotations":"Trimethylolpropane triacrylate [ C15 H20 O6, overall=60.41, db=60.41, CAS ID=15625-89-5, KEGG ID=C14537, METLIN ID=70137 ]","CAS Number":"15625-89-5","ChEBI ID":"","Compound Name":"Trimethylolpropane triacrylate","Ionization mode":"+","Mass":"296.1268","Retention Time":"1.1291001","Score":"60.41","KEGG ID":"C14537","MS1 Composite Spectrum":"(297.1335, 4129.01)(298.1399, 1106.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=86.19, db=86.19, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu","Ionization mode":"+","Mass":"294.1578","Retention Time":"6.5336","Score":"86.19","KEGG ID":"","MS1 Composite Spectrum":"(295.1651, 67839.38)(296.1685, 11757.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asp Gly","Annotations":"Val Asp Gly [ C11 H19 N3 O6, overall=98.75, db=98.75, METLIN ID=18123 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asp Gly","Ionization mode":"+","Mass":"289.1276","Retention Time":"6.6404","Score":"98.75","KEGG ID":"","MS1 Composite Spectrum":"(290.1345, 28464.51)(291.1376, 3798.77)(292.1413, 1020.99)(307.1655, 756.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr His","Annotations":"Val Tyr His [ C20 H27 N5 O5, overall=28.33, db=28.33, METLIN ID=17347 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr His","Ionization mode":"+","Mass":"417.2049","Retention Time":"1.3230002","Score":"28.33","KEGG ID":"","MS1 Composite Spectrum":"(418.2122, 6863.41)(419.2191, 2394.96)(435.2373, 623.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H27 N5 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Volicitin","Annotations":"Volicitin [ C23 H38 N2 O5, overall=33.75, db=33.75, KEGG ID=C16345, METLIN ID=71177 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Volicitin","Ionization mode":"+","Mass":"439.3043","Retention Time":"6.063899","Score":"33.75","KEGG ID":"C16345","MS1 Composite Spectrum":"(440.3116, 2104.87)(441.308, 1271.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 N2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"VPGPR Enterostatin","Annotations":"VPGPR Enterostatin [ C23 H40 N8 O6, overall=39.04, db=39.04, 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":"541.3293","Retention Time":"7.7661004","Score":"39.04","KEGG ID":"","MS1 Composite Spectrum":"(542.3366, 14159.86)(543.3397, 1947.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N8 O6","Frequency":"10","HMP ID":"HMDB03577","LMP ID":""},{"Metabolite":"W123 +1.3951","Annotations":"W123 [ C17 H26 N2 O3, overall=91.57, db=91.57, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +1.3951","Ionization mode":"+","Mass":"306.1946","Retention Time":"1.3951","Score":"91.57","KEGG ID":"","MS1 Composite Spectrum":"(329.1848, 4361.43)(330.1867, 1398.07)(635.378, 1799.93)(307.2022, 301279.28)(308.205, 60852.84)(309.2193, 9591.85)(310.2239, 1667.86)(613.3954, 4844.91)(614.3984, 1610.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"10","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=48.64, db=48.64, Lipid ID=LMFA02010014, METLIN ID=74959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid","Ionization mode":"+","Mass":"268.2021","Retention Time":"1.1097779","Score":"48.64","KEGG ID":"","MS1 Composite Spectrum":"(291.1947, 1343.09)(269.2094, 4672.7)(270.2106, 926.24)(271.214, 1171.51)(286.237, 1479.4)(287.2296, 578.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O3","Frequency":"9","HMP ID":"","LMP ID":"LMFA02010014"},{"Metabolite":"(3-Phenylpropionyl)glycine methyl ester","Annotations":"(3-Phenylpropionyl)glycine methyl ester [ C12 H15 N O3, overall=69.62, db=69.62, METLIN ID=6387, HMP ID=HMDB01911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3-Phenylpropionyl)glycine methyl ester","Ionization mode":"+","Mass":"221.1057","Retention Time":"6.639889","Score":"69.62","KEGG ID":"","MS1 Composite Spectrum":"(222.113, 4669.32)(223.1157, 852.23)(224.1173, 1301.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O3","Frequency":"9","HMP ID":"HMDB01911","LMP ID":""},{"Metabolite":"(S)-ATPA","Annotations":"(S)-ATPA [ C10 H16 N2 O4, overall=75.45, db=75.45, KEGG ID=C13733, METLIN ID=69667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ATPA","Ionization mode":"+","Mass":"228.1112","Retention Time":"3.1354444","Score":"75.45","KEGG ID":"C13733","MS1 Composite Spectrum":"(229.1184, 9799.22)(230.1189, 1566.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +1.4653333","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=85.81, db=85.81, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +1.4653333","Ionization mode":"+","Mass":"179.0951","Retention Time":"1.4653333","Score":"85.81","KEGG ID":"","MS1 Composite Spectrum":"(180.1024, 61735.56)(181.106, 7203.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1,1,2-Triphenylpropane","Annotations":"1,1,2-Triphenylpropane [ C21 H20, overall=72.10, db=72.10, 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":"294.1379","Retention Time":"1.2658888","Score":"72.1","KEGG ID":"C14278","MS1 Composite Spectrum":"(295.1451, 8248.08)(296.1478, 2570.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1054.2894@1.0408889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1054.2894@1.0408889","Ionization mode":"+","Mass":"1054.2894","Retention Time":"1.0408889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1055.2959, 5845.77)(1056.2946, 6257.63)(1057.2943, 3890.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one +1.1287777","Annotations":"17beta-Hydroxy-7alpha-methylandrost-4-en-3-one [ C20 H30 O2, overall=84.90, db=84.90, 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 +1.1287777","Ionization mode":"+","Mass":"302.2245","Retention Time":"1.1287777","Score":"84.9","KEGG ID":"C14588","MS1 Composite Spectrum":"(303.232, 10313.6)(304.2359, 2338.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,7-tridecatrienal","Annotations":"2,4,7-tridecatrienal [ C13 H20 O, overall=70.19, db=70.19, Lipid ID=LMFA06000076, METLIN ID=75353 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,7-tridecatrienal","Ionization mode":"+","Mass":"192.1516","Retention Time":"1.2383333","Score":"70.19","KEGG ID":"","MS1 Composite Spectrum":"(407.287, 1246.53)(193.1587, 4896.95)(194.1607, 1116.8)(210.1833, 796.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O","Frequency":"9","HMP ID":"","LMP ID":"LMFA06000076"},{"Metabolite":"2,5-Xylidine","Annotations":"2,5-Xylidine [ C8 H11 N, overall=83.19, db=83.19, 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":"121.0889","Retention Time":"5.0237784","Score":"83.19","KEGG ID":"C18993","MS1 Composite Spectrum":"(122.0962, 23634.19)(123.0988, 2393.9)(124.0871, 795.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"241.2594@6.428889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"241.2594@6.428889","Ionization mode":"+","Mass":"241.2594","Retention Time":"6.428889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(242.2668, 5288.09)(243.2675, 577.99)(483.5247, 969.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-2-methyl-1-propanol +1.5301111","Annotations":"2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=83.28, db=83.28, CAS ID=124-68-5, METLIN ID=4136 ]","CAS Number":"124-68-5","ChEBI ID":"","Compound Name":"2-Amino-2-methyl-1-propanol +1.5301111","Ionization mode":"+","Mass":"89.0842","Retention Time":"1.5301111","Score":"83.28","KEGG ID":"","MS1 Composite Spectrum":"(90.0915, 15861.43)(91.0948, 1314.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"2-Ethyl-2-methyl-3-hydroxysuccinimide","Annotations":"2-Ethyl-2-methyl-3-hydroxysuccinimide [ C7 H11 N O3, overall=80.20, db=80.20, CAS ID=51822-59-4, METLIN ID=2596 ]","CAS Number":"51822-59-4","ChEBI ID":"","Compound Name":"2-Ethyl-2-methyl-3-hydroxysuccinimide","Ionization mode":"+","Mass":"157.0742","Retention Time":"2.9263334","Score":"80.2","KEGG ID":"","MS1 Composite Spectrum":"(158.0814, 11053.0)(159.0867, 1031.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"9","HMP ID":"","LMP ID":""},{"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=98.27, db=98.27, 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":"264.1475","Retention Time":"6.254111","Score":"98.27","KEGG ID":"","MS1 Composite Spectrum":"(265.1548, 65003.28)(266.1584, 10427.31)(267.1637, 1886.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-hexanoic acid","Annotations":"2-methyl-hexanoic acid [ C7 H14 O2, overall=55.64, db=55.64, METLIN ID=34553 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-hexanoic acid","Ionization mode":"+","Mass":"152.084","Retention Time":"1.2571111","Score":"55.64","KEGG ID":"","MS1 Composite Spectrum":"(153.0912, 5956.1)(154.089, 571.16)(155.0796, 838.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O2","Frequency":"9","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=75.06, db=75.06, METLIN ID=43065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid","Ionization mode":"+","Mass":"465.3451","Retention Time":"1.325889","Score":"75.06","KEGG ID":"","MS1 Composite Spectrum":"(466.3524, 8645.29)(467.3547, 2988.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"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=97.78, db=97.78, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid","Ionization mode":"+","Mass":"423.2983","Retention Time":"1.448111","Score":"97.78","KEGG ID":"","MS1 Composite Spectrum":"(424.3056, 34123.12)(425.3086, 10303.56)(426.3113, 2087.16)(427.3046, 145.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"9","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=99.44, db=99.44, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid","Ionization mode":"+","Mass":"372.2664","Retention Time":"1.0053334","Score":"99.44","KEGG ID":"","MS1 Composite Spectrum":"(395.2559, 7602.13)(396.2594, 2173.67)(373.2738, 100130.88)(374.2772, 25266.68)(375.2819, 3890.55)(390.2998, 9259.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3-Buten-1-amine +6.5351114","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 +6.5351114","Ionization mode":"+","Mass":"71.0733","Retention Time":"6.5351114","Score":"87.81","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0807, 19057.28)(73.0833, 1009.0)","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=86.27, db=86.27, 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":"153.0428","Retention Time":"3.1623333","Score":"86.27","KEGG ID":"C00632","MS1 Composite Spectrum":"(154.0501, 27238.6)(155.0536, 2595.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O3","Frequency":"9","HMP ID":"HMDB01476","LMP ID":""},{"Metabolite":"3-Methylbutanamine","Annotations":"3-Methylbutanamine [ C5 H13 N, overall=86.93, db=86.93, CAS ID=107-85-7, KEGG ID=C02640, METLIN ID=65805 ]","CAS Number":"107-85-7","ChEBI ID":"","Compound Name":"3-Methylbutanamine","Ionization mode":"+","Mass":"87.1046","Retention Time":"5.0785556","Score":"86.93","KEGG ID":"C02640","MS1 Composite Spectrum":"(88.1119, 17369.68)(89.115, 1298.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=97.30, db=97.30, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid","Ionization mode":"+","Mass":"189.1365","Retention Time":"6.2392225","Score":"97.3","KEGG ID":"","MS1 Composite Spectrum":"(190.1439, 48523.62)(191.1475, 4892.3)(192.1446, 1317.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"4,7-dioxo-octanoic acid","Annotations":"4,7-dioxo-octanoic acid [ C8 H12 O4, overall=81.27, db=81.27, Lipid ID=LMFA01060156, METLIN ID=74790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7-dioxo-octanoic acid","Ionization mode":"+","Mass":"172.0716","Retention Time":"1.722","Score":"81.27","KEGG ID":"","MS1 Composite Spectrum":"(173.0788, 36052.52)(174.0821, 3012.8)(175.0844, 886.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O4","Frequency":"9","HMP ID":"","LMP ID":"LMFA01060156"},{"Metabolite":"444.7431@5.702555","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"444.7431@5.702555","Ionization mode":"+","Mass":"444.7431","Retention Time":"5.702555","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(445.7511, 6303.12)(446.7534, 1150.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol +1.2421111","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=80.70, db=80.70, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +1.2421111","Ionization mode":"+","Mass":"208.1468","Retention Time":"1.2421111","Score":"80.7","KEGG ID":"C14236","MS1 Composite Spectrum":"(209.1543, 10417.52)(210.1589, 1666.84)(226.1807, 7287.0)(227.1932, 1702.27)(434.3262, 9641.74)(435.3287, 3409.04)(436.3349, 930.26)(417.3007, 754.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"4-Nitrotoluene","Annotations":"4-Nitrotoluene [ C7 H7 N O2, overall=85.78, db=85.78, CAS ID=99-99-0, KEGG ID=C14394, METLIN ID=70025 ]","CAS Number":"99-99-0","ChEBI ID":"","Compound Name":"4-Nitrotoluene","Ionization mode":"+","Mass":"154.0742","Retention Time":"8.353222","Score":"85.78","KEGG ID":"C14394","MS1 Composite Spectrum":"(155.0814, 42544.43)(156.0853, 3892.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"4-Vinylcyclohexene +1.3033333","Annotations":"4-Vinylcyclohexene [ C8 H12, overall=87.59, db=87.59, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ]","CAS Number":"100-40-3","ChEBI ID":"","Compound Name":"4-Vinylcyclohexene +1.3033333","Ionization mode":"+","Mass":"108.0939","Retention Time":"1.3033333","Score":"87.59","KEGG ID":"C19310","MS1 Composite Spectrum":"(109.1011, 10199.1)(110.1041, 858.62)(217.1911, 4003.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"526.6541@7.678556","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"526.6541@7.678556","Ionization mode":"+","Mass":"526.6541","Retention Time":"7.678556","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(527.6613, 16774.12)(528.6642, 1947.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"539.8248@6.458778","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"539.8248@6.458778","Ionization mode":"+","Mass":"539.8248","Retention Time":"6.458778","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(540.832, 21485.75)(541.8345, 2151.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"570.6803@7.960111","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"570.6803@7.960111","Ionization mode":"+","Mass":"570.6803","Retention Time":"7.960111","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(571.6877, 11925.44)(572.6908, 1940.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +7.284889","Annotations":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=32.35, db=32.35, Lipid ID=LMFA01050262, METLIN ID=74626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +7.284889","Ionization mode":"+","Mass":"164.0435","Retention Time":"7.284889","Score":"32.35","KEGG ID":"","MS1 Composite Spectrum":"(165.0508, 13756.5)(166.0525, 2916.34)(167.0493, 2295.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O3","Frequency":"9","HMP ID":"","LMP ID":"LMFA01050262"},{"Metabolite":"7-Methylxanthine","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=55.54, db=55.54, 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":"166.0497","Retention Time":"1.7017777","Score":"55.54","KEGG ID":"C16353","MS1 Composite Spectrum":"(189.0419, 1032.1)(167.0569, 11247.47)(168.0656, 1259.45)(169.0638, 1230.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"9","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"8,11,14-Nonadecatriynoic acid","Annotations":"8,11,14-Nonadecatriynoic acid [ C19 H26 O2, overall=79.16, db=79.16, Lipid ID=LMFA01030502, METLIN ID=74159 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8,11,14-Nonadecatriynoic acid","Ionization mode":"+","Mass":"286.1932","Retention Time":"1.1145556","Score":"79.16","KEGG ID":"","MS1 Composite Spectrum":"(287.2012, 11447.38)(288.2057, 2750.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O2","Frequency":"9","HMP ID":"","LMP ID":"LMFA01030502"},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=77.90, db=77.90, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid","Ionization mode":"+","Mass":"332.2564","Retention Time":"1.3327777","Score":"77.9","KEGG ID":"","MS1 Composite Spectrum":"(355.2477, 2046.73)(356.2534, 921.29)(357.2415, 1305.09)(333.2632, 7582.28)(334.2676, 1919.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"9","HMP ID":"","LMP ID":"LMFA02000006"},{"Metabolite":"all-trans-Dehydroretinal","Annotations":"all-trans-Dehydroretinal [ C20 H26 O, overall=83.97, db=83.97, Lipid ID=LMPR01090006, KEGG ID=C05918, METLIN ID=41502 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-Dehydroretinal","Ionization mode":"+","Mass":"304.1788","Retention Time":"1.268","Score":"83.97","KEGG ID":"C05918","MS1 Composite Spectrum":"(305.1861, 6032.43)(306.1941, 1468.11)(307.1898, 344.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O","Frequency":"9","HMP ID":"","LMP ID":"LMPR01090006"},{"Metabolite":"Anhalonidine +4.718778","Annotations":"Anhalonidine [ C12 H17 N O3, overall=96.70, db=96.70, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +4.718778","Ionization mode":"+","Mass":"223.1211","Retention Time":"4.718778","Score":"96.7","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.1279, 41059.72)(225.1315, 5865.08)(226.1416, 988.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Aprobarbital","Annotations":"Aprobarbital [ C10 H14 N2 O3, overall=70.74, db=70.74, CAS ID=77-02-1, KEGG ID=C07826, METLIN ID=66747 ]","CAS Number":"77-02-1","ChEBI ID":"","Compound Name":"Aprobarbital","Ionization mode":"+","Mass":"210.1011","Retention Time":"1.8926667","Score":"70.74","KEGG ID":"C07826","MS1 Composite Spectrum":"(233.0892, 885.15)(211.1083, 12624.42)(212.116, 1815.79)(213.0997, 881.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Arene oxide","Annotations":"Arene oxide [ C6 H6 O, overall=58.66, db=58.66, KEGG ID=C01782, METLIN ID=65651 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arene oxide","Ionization mode":"+","Mass":"94.0419","Retention Time":"1.260778","Score":"58.66","KEGG ID":"C01782","MS1 Composite Spectrum":"(95.0491, 12080.41)(96.0462, 1745.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Asp Lys","Annotations":"Arg Asp Lys [ C16 H31 N7 O6, overall=59.85, db=59.85, METLIN ID=23343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Asp Lys","Ionization mode":"+","Mass":"417.2363","Retention Time":"1.1096667","Score":"59.85","KEGG ID":"","MS1 Composite Spectrum":"(440.2148, 741.33)(418.2439, 7371.78)(419.2468, 1881.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 N7 O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Artoindonesianin B","Annotations":"Artoindonesianin B [ C26 H28 O8, overall=99.02, db=99.02, Lipid ID=LMPK12111537, METLIN ID=49959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artoindonesianin B","Ionization mode":"+","Mass":"485.2052","Retention Time":"4.670333","Score":"99.02","KEGG ID":"","MS1 Composite Spectrum":"(486.2118, 19380.06)(487.2149, 5526.07)(488.2184, 1245.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 O8","Frequency":"9","HMP ID":"","LMP ID":"LMPK12111537"},{"Metabolite":"Avermectin A1a monosaccharide +7.571001","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=85.28, db=85.28, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide +7.571001","Ionization mode":"+","Mass":"759.4543","Retention Time":"7.571001","Score":"85.28","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.4611, 9587.97)(761.4649, 3547.22)(762.4717, 624.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Azoprocarbazine","Annotations":"Azoprocarbazine [ C12 H17 N3 O, overall=53.77, db=53.77, CAS ID=2235-59-8, METLIN ID=2106 ]","CAS Number":"2235-59-8","ChEBI ID":"","Compound Name":"Azoprocarbazine","Ionization mode":"+","Mass":"236.1626","Retention Time":"1.4462223","Score":"53.77","KEGG ID":"","MS1 Composite Spectrum":"(237.1697, 3332.17)(238.1739, 1776.08)(473.3357, 619.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N3 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 N6","Annotations":"[ C10 H10 N6, overall=41.46, db=0.00, mfg=82.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 N6","Ionization mode":"+","Mass":"214.0961","Retention Time":"2.4963331","Score":"41.46","KEGG ID":"","MS1 Composite Spectrum":"(237.0866, 1435.13)(215.1031, 9017.04)(216.1063, 1342.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H22 N2 O","Annotations":"[ C10 H22 N2 O, overall=49.01, db=0.00, mfg=98.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H22 N2 O","Ionization mode":"+","Mass":"186.1735","Retention Time":"5.363444","Score":"49.01","KEGG ID":"","MS1 Composite Spectrum":"(209.1627, 3416.7)(187.1808, 42809.37)(188.1838, 4217.61)(189.1861, 621.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H22 N2 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H12 N4 O","Annotations":"[ C11 H12 N4 O, overall=34.41, db=0.00, mfg=68.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H12 N4 O","Ionization mode":"+","Mass":"216.1009","Retention Time":"1.1501111","Score":"34.41","KEGG ID":"","MS1 Composite Spectrum":"(217.1075, 3544.64)(218.1114, 788.55)(234.1354, 2106.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H25 N3 O","Annotations":"[ C11 H25 N3 O, overall=49.39, db=0.00, mfg=98.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H25 N3 O","Ionization mode":"+","Mass":"215.2001","Retention Time":"8.464334","Score":"49.39","KEGG ID":"","MS1 Composite Spectrum":"(238.1911, 1726.91)(216.2074, 187776.0)(217.2106, 23088.14)(218.2138, 1753.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H25 N3 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H16","Annotations":"[ C13 H16, overall=29.15, db=0.00, mfg=58.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H16","Ionization mode":"+","Mass":"172.1263","Retention Time":"1.1412224","Score":"29.15","KEGG ID":"","MS1 Composite Spectrum":"(367.2424, 914.39)(173.133, 7245.87)(174.1389, 1761.34)(362.2906, 1128.23)(345.2588, 874.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H34 O9","Annotations":"[ C16 H34 O9, overall=49.84, db=0.00, mfg=99.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H34 O9","Ionization mode":"+","Mass":"370.2205","Retention Time":"3.632111","Score":"49.84","KEGG ID":"","MS1 Composite Spectrum":"(371.2275, 8441.19)(372.2307, 1821.44)(388.2544, 197590.48)(389.2576, 36797.96)(390.2596, 7367.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H34 O9","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H6 N O14 S","Annotations":"[ C16 H6 N O14 S, overall=32.67, db=0.00, mfg=65.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H6 N O14 S","Ionization mode":"+","Mass":"467.9521","Retention Time":"7.286667","Score":"32.67","KEGG ID":"","MS1 Composite Spectrum":"(468.9597, 9898.12)(469.9616, 1485.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H6 N O14 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H37 N +4.119111","Annotations":"[ C17 H37 N, overall=33.58, db=0.00, mfg=67.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H37 N +4.119111","Ionization mode":"+","Mass":"255.2927","Retention Time":"4.119111","Score":"33.58","KEGG ID":"","MS1 Composite Spectrum":"(256.3003, 8191.47)(257.3031, 687.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H37 N","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H41 N8 O2","Annotations":"[ C20 H41 N8 O2, overall=37.24, db=0.00, mfg=74.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H41 N8 O2","Ionization mode":"+","Mass":"425.3338","Retention Time":"1.4564444","Score":"37.24","KEGG ID":"","MS1 Composite Spectrum":"(426.3427, 3689.43)(427.3454, 1224.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 N8 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H42 O5","Annotations":"[ C20 H42 O5, overall=48.93, db=0.00, mfg=97.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H42 O5","Ionization mode":"+","Mass":"362.3031","Retention Time":"1.2153333","Score":"48.93","KEGG ID":"","MS1 Composite Spectrum":"(385.293, 692.36)(363.3108, 4876.11)(364.315, 1831.04)(380.3369, 24611.89)(381.3398, 5380.87)(382.3419, 1364.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H42 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H21 N20 O5 S","Annotations":"[ C23 H21 N20 O5 S, overall=46.03, db=0.00, mfg=92.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H21 N20 O5 S","Ionization mode":"+","Mass":"689.1719","Retention Time":"1.0232222","Score":"46.03","KEGG ID":"","MS1 Composite Spectrum":"(690.1811, 9648.53)(691.1808, 3407.3)(692.1779, 1148.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H21 N20 O5 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H27 N10 O","Annotations":"[ C25 H27 N10 O, overall=37.63, db=0.00, mfg=75.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H27 N10 O","Ionization mode":"+","Mass":"483.2372","Retention Time":"1.801","Score":"37.63","KEGG ID":"","MS1 Composite Spectrum":"(506.23, 852.56)(484.2442, 3326.44)(485.2462, 1244.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H27 N10 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H39 N5 O2 S4","Annotations":"[ C26 H39 N5 O2 S4, overall=38.46, db=0.00, mfg=76.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H39 N5 O2 S4","Ionization mode":"+","Mass":"581.1994","Retention Time":"1.0381112","Score":"38.46","KEGG ID":"","MS1 Composite Spectrum":"(582.2067, 4677.83)(583.2075, 2138.07)(584.2044, 1771.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H39 N5 O2 S4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H37 N16 O2 S4","Annotations":"[ C27 H37 N16 O2 S4, overall=26.83, db=0.00, mfg=53.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H37 N16 O2 S4","Ionization mode":"+","Mass":"745.2167","Retention Time":"1.0245556","Score":"26.83","KEGG ID":"","MS1 Composite Spectrum":"(746.2257, 3261.27)(747.2218, 1876.05)(748.2162, 1676.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H37 N16 O2 S4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H43 N22 O","Annotations":"[ C27 H43 N22 O, overall=36.85, db=0.00, mfg=73.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H43 N22 O","Ionization mode":"+","Mass":"691.3986","Retention Time":"4.6045556","Score":"36.85","KEGG ID":"","MS1 Composite Spectrum":"(692.4056, 3653.46)(693.4108, 1254.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N22 O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H24 N26 O5 S","Annotations":"[ C28 H24 N26 O5 S, overall=42.58, db=0.00, mfg=85.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H24 N26 O5 S","Ionization mode":"+","Mass":"836.2127","Retention Time":"1.0166668","Score":"42.58","KEGG ID":"","MS1 Composite Spectrum":"(837.218, 16125.56)(838.2144, 9251.88)(839.2123, 4338.21)(854.2487, 6327.48)(855.2463, 3006.7)(856.2464, 1080.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H24 N26 O5 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H54 N10 O2","Annotations":"[ C33 H54 N10 O2, overall=36.72, db=0.00, mfg=73.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H54 N10 O2","Ionization mode":"+","Mass":"622.4442","Retention Time":"4.7362223","Score":"36.72","KEGG ID":"","MS1 Composite Spectrum":"(623.4517, 2742.94)(624.4533, 1063.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H54 N10 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H60 N19","Annotations":"[ C35 H60 N19, overall=33.85, db=0.00, mfg=67.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H60 N19","Ionization mode":"+","Mass":"746.5276","Retention Time":"5.1952224","Score":"33.85","KEGG ID":"","MS1 Composite Spectrum":"(747.5356, 2644.19)(748.539, 1348.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H60 N19","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H38 N5 O2","Annotations":"[ C40 H38 N5 O2, overall=34.42, db=0.00, mfg=68.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H38 N5 O2","Ionization mode":"+","Mass":"620.3028","Retention Time":"1.027111","Score":"34.42","KEGG ID":"","MS1 Composite Spectrum":"(621.3101, 3513.23)(622.3139, 1718.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H38 N5 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H87 N4 S2","Annotations":"[ C42 H87 N4 S2, overall=28.25, db=0.00, mfg=56.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H87 N4 S2","Ionization mode":"+","Mass":"711.6357","Retention Time":"1.0302222","Score":"28.25","KEGG ID":"","MS1 Composite Spectrum":"(712.643, 4163.06)(713.6472, 2837.92)(714.6252, 723.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H87 N4 S2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H54","Annotations":"[ C43 H54, overall=31.86, db=0.00, mfg=63.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H54","Ionization mode":"+","Mass":"570.4224","Retention Time":"4.2374444","Score":"31.86","KEGG ID":"","MS1 Composite Spectrum":"(571.4302, 2875.64)(572.4344, 1662.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H54","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H80 O10","Annotations":"[ C48 H80 O10, overall=49.94, db=0.00, mfg=99.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H80 O10","Ionization mode":"+","Mass":"816.5754","Retention Time":"1.6872221","Score":"49.94","KEGG ID":"","MS1 Composite Spectrum":"(839.5644, 27210.77)(840.5679, 14121.93)(841.5706, 4739.13)(842.5764, 940.58)(817.5824, 148572.36)(818.5858, 79854.4)(819.5885, 23166.25)(820.5913, 5539.74)(821.5923, 718.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H80 O10","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H18 N2 O2","Annotations":"[ C8 H18 N2 O2, overall=48.91, db=0.00, mfg=97.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H18 N2 O2","Ionization mode":"+","Mass":"174.1368","Retention Time":"6.382","Score":"48.91","KEGG ID":"","MS1 Composite Spectrum":"(197.1271, 2116.2)(198.1254, 889.44)(175.1441, 66055.77)(176.1463, 6395.74)(177.1439, 1091.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N2 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 Cl2 N S2","Annotations":"[ C8 H2 Cl2 N S2, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 Cl2 N S2","Ionization mode":"+","Mass":"245.9009","Retention Time":"2.1216664","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(268.8941, 869.0)(246.908, 2563.05)(263.9345, 2578.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 Cl2 N S2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H22 N8 O2 S","Annotations":"[ C9 H22 N8 O2 S, overall=45.77, db=0.00, mfg=91.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H22 N8 O2 S","Ionization mode":"+","Mass":"306.1583","Retention Time":"2.1622224","Score":"45.77","KEGG ID":"","MS1 Composite Spectrum":"(329.1455, 809.52)(307.1656, 16776.8)(308.1685, 3112.01)(309.1657, 1132.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H22 N8 O2 S","Frequency":"9","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=85.20, db=85.20, 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":"184.0747","Retention Time":"2.383222","Score":"85.2","KEGG ID":"C11456","MS1 Composite Spectrum":"(185.0809, 20757.48)(186.085, 2454.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Coniine +9.128111","Annotations":"Coniine [ C8 H17 N, overall=87.02, db=87.02, CAS ID=458-88-8, KEGG ID=C06523, METLIN ID=3249 ]","CAS Number":"458-88-8","ChEBI ID":"","Compound Name":"Coniine +9.128111","Ionization mode":"+","Mass":"144.1626","Retention Time":"9.128111","Score":"87.02","KEGG ID":"C06523","MS1 Composite Spectrum":"(145.1699, 23887.54)(146.1725, 2629.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Corrinoid","Annotations":"Corrinoid [ C19 H22 N4, overall=68.41, db=68.41, CAS ID=262-76-0, KEGG ID=C06021, METLIN ID=7042, HMP ID=HMDB04269 ]","CAS Number":"262-76-0","ChEBI ID":"","Compound Name":"Corrinoid","Ionization mode":"+","Mass":"323.2099","Retention Time":"1.0625556","Score":"68.41","KEGG ID":"C06021","MS1 Composite Spectrum":"(324.2172, 6564.01)(325.2208, 2155.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N4","Frequency":"9","HMP ID":"HMDB04269","LMP ID":""},{"Metabolite":"DG(22:0/14:0/0:0)","Annotations":"DG(22:0/14:0/0:0) [ C39 H76 O5, overall=70.94, db=70.94, METLIN ID=59069, HMP ID=HMDB07588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:0/14:0/0:0)","Ionization mode":"+","Mass":"641.595","Retention Time":"1.0394444","Score":"70.94","KEGG ID":"","MS1 Composite Spectrum":"(642.6022, 3595.32)(643.6056, 1456.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H76 O5","Frequency":"9","HMP ID":"HMDB07588","LMP ID":""},{"Metabolite":"Emtricitabine","Annotations":"Emtricitabine [ C8 H10 F N3 O3 S, overall=74.98, db=74.98, CAS ID=143491-57-0, KEGG ID=C12599, METLIN ID=69459 ]","CAS Number":"143491-57-0","ChEBI ID":"","Compound Name":"Emtricitabine","Ionization mode":"+","Mass":"247.0433","Retention Time":"6.2389994","Score":"74.98","KEGG ID":"C12599","MS1 Composite Spectrum":"(248.0506, 12868.06)(249.054, 1258.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 F N3 O3 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"GDP-D-glycero-alpha-D-manno-heptose","Annotations":"GDP-D-glycero-alpha-D-manno-heptose [ C17 H27 N5 O17 P2, overall=60.38, db=60.38, KEGG ID=C19881, METLIN ID=73410 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GDP-D-glycero-alpha-D-manno-heptose","Ionization mode":"+","Mass":"652.1184","Retention Time":"1.0334444","Score":"60.38","KEGG ID":"C19881","MS1 Composite Spectrum":"(653.1259, 2393.1)(654.1266, 1530.64)(655.1216, 1631.84)(656.1181, 768.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N5 O17 P2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Indicumenone +1.2546666","Annotations":"Indicumenone [ C15 H24 O3, overall=51.75, db=51.75, KEGG ID=C17612, METLIN ID=71816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indicumenone +1.2546666","Ionization mode":"+","Mass":"252.1728","Retention Time":"1.2546666","Score":"51.75","KEGG ID":"C17612","MS1 Composite Spectrum":"(253.1795, 2409.94)(270.2069, 1893.82)(505.3523, 2492.12)(506.3508, 1066.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine","Annotations":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=82.33, db=82.33, CAS ID=6739-31-7, METLIN ID=1219 ]","CAS Number":"6739-31-7","ChEBI ID":"","Compound Name":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine","Ionization mode":"+","Mass":"225.1009","Retention Time":"6.0644445","Score":"82.33","KEGG ID":"","MS1 Composite Spectrum":"(226.108, 11241.29)(227.1108, 1735.01)(228.1058, 770.21)(243.1345, 1192.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin A","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=58.21, db=58.21, 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":"620.2846","Retention Time":"1.6964445","Score":"58.21","KEGG ID":"C08872","MS1 Composite Spectrum":"(621.2913, 16993.08)(622.295, 6899.45)(623.3046, 5260.64)(624.3102, 766.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Lentiginosine +1.603111","Annotations":"Lentiginosine [ C8 H15 N O2, overall=95.91, db=95.91, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +1.603111","Ionization mode":"+","Mass":"157.1105","Retention Time":"1.603111","Score":"95.91","KEGG ID":"C10155","MS1 Composite Spectrum":"(180.1013, 1688.21)(158.1178, 170024.25)(159.121, 17750.67)(160.1323, 3029.92)(315.2275, 16982.86)(316.2311, 3134.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +6.465889","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=47.76, db=47.76, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +6.465889","Ionization mode":"+","Mass":"202.1321","Retention Time":"6.465889","Score":"47.76","KEGG ID":"","MS1 Composite Spectrum":"(225.1221, 3008.76)(226.1208, 877.3)(203.1392, 16021.28)(204.1378, 5332.96)(205.1367, 1016.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"lithocholic acid sulfate","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=55.73, db=55.73, 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":"473.2837","Retention Time":"6.1007786","Score":"55.73","KEGG ID":"","MS1 Composite Spectrum":"(474.2909, 13385.03)(475.2939, 2437.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"9","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"Lys Gly","Annotations":"Lys Gly [ C8 H17 N3 O3, overall=89.73, db=89.73, METLIN ID=23747 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Gly","Ionization mode":"+","Mass":"203.1272","Retention Time":"5.7071114","Score":"89.73","KEGG ID":"","MS1 Composite Spectrum":"(226.1127, 627.95)(204.1345, 16704.04)(205.1377, 1645.62)(206.1318, 730.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N3 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, +1.4843333","Annotations":"MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, [ C27 H34 F6 O3, overall=67.91, db=67.91, Lipid ID=LMST03020080, METLIN ID=42020 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, +1.4843333","Ionization mode":"+","Mass":"542.2216","Retention Time":"1.4843333","Score":"67.91","KEGG ID":"","MS1 Composite Spectrum":"(543.228, 10119.42)(544.2303, 4091.22)(545.2378, 1575.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 F6 O3","Frequency":"9","HMP ID":"","LMP ID":"LMST03020080"},{"Metabolite":"Musk ambrette","Annotations":"Musk ambrette [ C12 H16 N2 O5, overall=98.02, db=98.02, 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":"268.1063","Retention Time":"1.8363334","Score":"98.02","KEGG ID":"C19461","MS1 Composite Spectrum":"(291.0956, 2079.04)(292.1036, 735.09)(269.1135, 23568.96)(270.1171, 3391.15)(271.1172, 851.27)(286.1399, 8452.12)(287.1426, 1743.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Mycobactin S","Annotations":"Mycobactin S [ C44 H69 N5 O10, overall=77.41, db=77.41, CAS ID=26769-11-9, KEGG ID=C12216, METLIN ID=69367 ]","CAS Number":"26769-11-9","ChEBI ID":"","Compound Name":"Mycobactin S","Ionization mode":"+","Mass":"827.5084","Retention Time":"5.8028893","Score":"77.41","KEGG ID":"C12216","MS1 Composite Spectrum":"(828.5157, 3487.37)(829.5201, 1892.01)(830.5205, 697.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N5 O10","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Mycosporine","Annotations":"Mycosporine [ C11 H19 N O6, overall=85.32, db=85.32, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ]","CAS Number":"59719-29-8","ChEBI ID":"","Compound Name":"Mycosporine","Ionization mode":"+","Mass":"261.1217","Retention Time":"7.9810004","Score":"85.32","KEGG ID":"C10607","MS1 Composite Spectrum":"(262.129, 17066.51)(263.1324, 2282.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Narcissidine","Annotations":"Narcissidine [ C18 H23 N O5, overall=74.00, db=74.00, KEGG ID=C12184, METLIN ID=69351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Narcissidine","Ionization mode":"+","Mass":"333.1579","Retention Time":"1.3201112","Score":"74","KEGG ID":"C12184","MS1 Composite Spectrum":"(334.1646, 6026.73)(335.1684, 1695.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Neosakuranin","Annotations":"Neosakuranin [ C22 H24 O10, overall=45.55, db=45.55, Lipid ID=LMPK12120306, METLIN ID=52109 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neosakuranin","Ionization mode":"+","Mass":"448.1411","Retention Time":"4.022333","Score":"45.55","KEGG ID":"","MS1 Composite Spectrum":"(471.1311, 650.05)(449.1492, 1328.04)(466.1753, 3891.15)(467.1766, 698.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O10","Frequency":"9","HMP ID":"","LMP ID":"LMPK12120306"},{"Metabolite":"N-methylundec-10-enamide +1.1404444","Annotations":"N-methylundec-10-enamide [ C12 H23 N O, overall=51.63, db=51.63, METLIN ID=65467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methylundec-10-enamide +1.1404444","Ionization mode":"+","Mass":"197.1783","Retention Time":"1.1404444","Score":"51.63","KEGG ID":"","MS1 Composite Spectrum":"(198.1854, 11807.31)(199.1919, 3366.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl tyrosine +4.9166665","Annotations":"N-stearoyl tyrosine [ C27 H45 N O4, overall=70.32, db=70.32, Lipid ID=LMFA08020100, METLIN ID=75482 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl tyrosine +4.9166665","Ionization mode":"+","Mass":"447.3344","Retention Time":"4.9166665","Score":"70.32","KEGG ID":"","MS1 Composite Spectrum":"(448.3417, 6281.99)(449.3437, 2357.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 N O4","Frequency":"9","HMP ID":"","LMP ID":"LMFA08020100"},{"Metabolite":"ortho-Aminoazotoluene","Annotations":"ortho-Aminoazotoluene [ C14 H15 N3, overall=80.90, db=80.90, 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":"247.1075","Retention Time":"3.0575554","Score":"80.9","KEGG ID":"C19188","MS1 Composite Spectrum":"(248.1148, 6064.77)(249.117, 1044.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H15 N3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"PE(18:3(9Z,12Z,15Z)/14:0)","Annotations":"PE(18:3(9Z,12Z,15Z)/14:0) [ C37 H68 N O8 P, overall=46.55, db=46.55, Lipid ID=LMGP02010712, METLIN ID=76947 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:3(9Z,12Z,15Z)/14:0)","Ionization mode":"+","Mass":"702.5002","Retention Time":"5.002333","Score":"46.55","KEGG ID":"","MS1 Composite Spectrum":"(703.5065, 3411.01)(704.5107, 1518.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H68 N O8 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP02010712"},{"Metabolite":"Pikromycin","Annotations":"Pikromycin [ C28 H47 N O8, overall=53.34, db=53.34, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pikromycin","Ionization mode":"+","Mass":"525.3255","Retention Time":"6.5443325","Score":"53.34","KEGG ID":"C11999","MS1 Composite Spectrum":"(526.3329, 97628.41)(527.336, 18348.01)(528.3394, 1165.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H47 N O8","Frequency":"9","HMP ID":"","LMP ID":"LMPK04000038"},{"Metabolite":"Pirbuterol","Annotations":"Pirbuterol [ C12 H20 N2 O3, overall=99.78, db=99.78, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ]","CAS Number":"38677-81-5","ChEBI ID":"","Compound Name":"Pirbuterol","Ionization mode":"+","Mass":"240.1475","Retention Time":"8.450443","Score":"99.78","KEGG ID":"C07807","MS1 Composite Spectrum":"(241.1547, 88751.94)(242.1581, 12460.66)(243.1608, 1484.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ser Gly +6.4748883","Annotations":"Pro Ser Gly [ C10 H17 N3 O5, overall=90.95, db=90.95, METLIN ID=17780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ser Gly +6.4748883","Ionization mode":"+","Mass":"259.1173","Retention Time":"6.4748883","Score":"90.95","KEGG ID":"","MS1 Composite Spectrum":"(260.1243, 20380.22)(261.1275, 3727.08)(262.1295, 746.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Procaterol","Annotations":"Procaterol [ C16 H22 N2 O3, overall=81.66, db=81.66, CAS ID=59828-07-8, METLIN ID=44346 ]","CAS Number":"59828-07-8","ChEBI ID":"","Compound Name":"Procaterol","Ionization mode":"+","Mass":"290.1638","Retention Time":"1.5135555","Score":"81.66","KEGG ID":"","MS1 Composite Spectrum":"(313.1535, 764.57)(291.1707, 7591.14)(292.174, 1700.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"PS(P-16:0/17:2(9Z,12Z))","Annotations":"PS(P-16:0/17:2(9Z,12Z)) [ C39 H72 N O9 P, overall=37.63, db=37.63, Lipid ID=LMGP03030011, METLIN ID=78751 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/17:2(9Z,12Z))","Ionization mode":"+","Mass":"746.5264","Retention Time":"5.203889","Score":"37.63","KEGG ID":"","MS1 Composite Spectrum":"(747.5337, 2226.2)(748.5376, 1155.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H72 N O9 P","Frequency":"9","HMP ID":"","LMP ID":"LMGP03030011"},{"Metabolite":"Sophoranone","Annotations":"Sophoranone [ C30 H36 O4, overall=61.85, db=61.85, Lipid ID=LMPK12140034, KEGG ID=C08719, METLIN ID=52524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sophoranone","Ionization mode":"+","Mass":"477.2923","Retention Time":"3.1966667","Score":"61.85","KEGG ID":"C08719","MS1 Composite Spectrum":"(478.2982, 5341.51)(479.3006, 1919.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H36 O4","Frequency":"9","HMP ID":"","LMP ID":"LMPK12140034"},{"Metabolite":"Styrene","Annotations":"Styrene [ C8 H8, overall=80.38, db=80.38, CAS ID=100-42-5, KEGG ID=C07083, METLIN ID=66571 ]","CAS Number":"100-42-5","ChEBI ID":"","Compound Name":"Styrene","Ionization mode":"+","Mass":"104.0624","Retention Time":"4.5720005","Score":"80.38","KEGG ID":"C07083","MS1 Composite Spectrum":"(105.0697, 27953.15)(106.0759, 2217.99)(122.0961, 24351.41)(123.0969, 2031.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Tenovin-6","Annotations":"Tenovin-6 [ C25 H34 N4 O2 S, overall=87.29, db=87.29, CAS ID=1011557-82-6, METLIN ID=45456 ]","CAS Number":"1011557-82-6","ChEBI ID":"","Compound Name":"Tenovin-6","Ionization mode":"+","Mass":"454.2411","Retention Time":"3.3360002","Score":"87.29","KEGG ID":"","MS1 Composite Spectrum":"(455.2482, 3329.25)(456.2514, 769.75)(472.275, 34570.05)(473.2788, 8418.93)(474.2805, 2014.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N4 O2 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Tricaine +6.3742223","Annotations":"Tricaine [ C9 H11 N O2, overall=86.86, db=86.86, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ]","CAS Number":"582-33-2","ChEBI ID":"","Compound Name":"Tricaine +6.3742223","Ionization mode":"+","Mass":"165.0791","Retention Time":"6.3742223","Score":"86.86","KEGG ID":"C18090","MS1 Composite Spectrum":"(166.0864, 31660.08)(167.0895, 3727.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Ursodeoxycholic acid 3-sulfate +1.1235557","Annotations":"Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=90.25, db=90.25, Lipid ID=LMST05020033, METLIN ID=57983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ursodeoxycholic acid 3-sulfate +1.1235557","Ionization mode":"+","Mass":"489.276","Retention Time":"1.1235557","Score":"90.25","KEGG ID":"","MS1 Composite Spectrum":"(490.2828, 8796.52)(491.2869, 2160.17)(492.2884, 1023.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"9","HMP ID":"","LMP ID":"LMST05020033"},{"Metabolite":"Val Leu","Annotations":"Val Leu [ C11 H22 N2 O3, overall=97.35, db=97.35, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu","Ionization mode":"+","Mass":"230.1631","Retention Time":"6.057444","Score":"97.35","KEGG ID":"","MS1 Composite Spectrum":"(253.1513, 6184.9)(254.1557, 1576.77)(231.1705, 40420.0)(232.1732, 4882.25)(233.1701, 1036.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys +9.32589","Annotations":"Val Lys [ C11 H23 N3 O3, overall=86.79, db=86.79, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys +9.32589","Ionization mode":"+","Mass":"245.174","Retention Time":"9.32589","Score":"86.79","KEGG ID":"","MS1 Composite Spectrum":"(246.1812, 37062.1)(247.1846, 5088.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-3-hydroxy pelargonic acid +4.8395","Annotations":"(+)-3-hydroxy pelargonic acid [ C9 H18 O3, overall=84.19, db=84.19, Lipid ID=LMFA01050025, METLIN ID=35407 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-3-hydroxy pelargonic acid +4.8395","Ionization mode":"+","Mass":"191.1521","Retention Time":"4.8395","Score":"84.19","KEGG ID":"","MS1 Composite Spectrum":"(192.1592, 6787.15)(193.1625, 922.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O3","Frequency":"8","HMP ID":"","LMP ID":"LMFA01050025"},{"Metabolite":"(+)-trans-allethrin","Annotations":"(+)-trans-allethrin [ C19 H26 O3, overall=89.89, db=89.89, METLIN ID=53289 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-trans-allethrin","Ionization mode":"+","Mass":"324.1692","Retention Time":"6.65425","Score":"89.89","KEGG ID":"","MS1 Composite Spectrum":"(325.1761, 22136.53)(326.1797, 4877.39)(327.1886, 1153.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +6.33775","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=47.61, db=47.61, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +6.33775","Ionization mode":"+","Mass":"99.0684","Retention Time":"6.33775","Score":"47.61","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0756, 7118.69)(101.071, 1239.61)(117.1022, 9053.97)(199.1441, 569.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline","Annotations":"(2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=70.21, db=70.21, KEGG ID=C17366, METLIN ID=71640 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,5S)-trans-Carboxymethylproline","Ionization mode":"+","Mass":"173.0691","Retention Time":"6.1266246","Score":"70.21","KEGG ID":"C17366","MS1 Composite Spectrum":"(196.0585, 3362.45)(174.0764, 4264.79)(175.0816, 603.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=74.22, db=74.22, 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":"187.1213","Retention Time":"1.1708751","Score":"74.22","KEGG ID":"C12029","MS1 Composite Spectrum":"(188.1288, 11497.37)(189.1303, 1816.79)(205.1518, 668.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Piperazine-2-carboxylic acid","Annotations":"(S)-Piperazine-2-carboxylic acid [ C5 H10 N2 O2, overall=82.19, db=82.19, KEGG ID=C19783, METLIN ID=73357 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-Piperazine-2-carboxylic acid","Ionization mode":"+","Mass":"130.074","Retention Time":"7.03475","Score":"82.19","KEGG ID":"C19783","MS1 Composite Spectrum":"(131.0813, 9023.91)(132.0839, 934.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-O-Diacetylzephyranthine +6.27975","Annotations":"1,2-O-Diacetylzephyranthine [ C20 H23 N O6, overall=98.63, db=98.63, KEGG ID=C12171, METLIN ID=69341 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-O-Diacetylzephyranthine +6.27975","Ionization mode":"+","Mass":"390.1791","Retention Time":"6.27975","Score":"98.63","KEGG ID":"C12171","MS1 Composite Spectrum":"(391.1864, 13929.83)(392.1898, 3242.97)(393.1928, 801.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"10,12-Tetradecadiene-4,6-diynoic acid, (E,E)-","Annotations":"10,12-Tetradecadiene-4,6-diynoic acid, (E,E)- [ C14 H16 O2, overall=76.07, db=76.07, Lipid ID=LMFA01030583, METLIN ID=74240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10,12-Tetradecadiene-4,6-diynoic acid, (E,E)-","Ionization mode":"+","Mass":"238.0959","Retention Time":"1.7032502","Score":"76.07","KEGG ID":"","MS1 Composite Spectrum":"(239.1033, 5465.89)(240.1159, 932.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 O2","Frequency":"8","HMP ID":"","LMP ID":"LMFA01030583"},{"Metabolite":"1057.263@1.0095","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1057.263@1.0095","Ionization mode":"+","Mass":"1057.263","Retention Time":"1.0095","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1058.2716, 3351.33)(1059.266, 2585.6)(1060.2609, 2129.1)(1061.2544, 1255.5)(1062.2566, 592.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1130.3062@1.052","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1130.3062@1.052","Ionization mode":"+","Mass":"1130.3062","Retention Time":"1.052","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1131.2961, 1173.01)(1132.2864, 1721.2)(1133.2833, 1557.65)(1134.2805, 1083.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"12-HETE-GABA","Annotations":"12-HETE-GABA [ C24 H39 N O4, overall=62.65, db=62.65, Lipid ID=LMFA08020147, METLIN ID=75528 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-HETE-GABA","Ionization mode":"+","Mass":"405.2876","Retention Time":"1.182375","Score":"62.65","KEGG ID":"","MS1 Composite Spectrum":"(406.2949, 8045.1)(407.2958, 3033.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O4","Frequency":"8","HMP ID":"","LMP ID":"LMFA08020147"},{"Metabolite":"12S-acetoxy-punaglandin 5","Annotations":"12S-acetoxy-punaglandin 5 [ C27 H37 Cl O9, overall=49.99, db=49.99, Lipid ID=LMFA03120042, METLIN ID=36425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12S-acetoxy-punaglandin 5","Ionization mode":"+","Mass":"562.1924","Retention Time":"1.0855","Score":"49.99","KEGG ID":"","MS1 Composite Spectrum":"(563.2009, 4229.41)(564.2017, 2073.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H37 Cl O9","Frequency":"8","HMP ID":"","LMP ID":"LMFA03120042"},{"Metabolite":"1367.375@1.0212499","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1367.375@1.0212499","Ionization mode":"+","Mass":"1367.375","Retention Time":"1.0212499","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1368.3805, 1753.78)(1369.3809, 2132.09)(1370.3798, 2385.52)(1371.3794, 1739.42)(1372.3761, 1197.79)(1373.379, 685.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylhypoxanthine","Annotations":"1-Methylhypoxanthine [ C6 H6 N4 O, overall=54.49, db=54.49, CAS ID=1125-39-9, METLIN ID=3779 ]","CAS Number":"1125-39-9","ChEBI ID":"","Compound Name":"1-Methylhypoxanthine","Ionization mode":"+","Mass":"150.0544","Retention Time":"1.701375","Score":"54.49","KEGG ID":"","MS1 Composite Spectrum":"(151.0618, 5656.96)(152.0708, 820.8)(153.0666, 1782.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,5-Trimethacarb +6.6637497","Annotations":"2,3,5-Trimethacarb [ C11 H15 N O2, overall=78.10, db=78.10, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ]","CAS Number":"2655-15-4","ChEBI ID":"","Compound Name":"2,3,5-Trimethacarb +6.6637497","Ionization mode":"+","Mass":"193.1106","Retention Time":"6.6637497","Score":"78.1","KEGG ID":"C18957","MS1 Composite Spectrum":"(194.1179, 15304.18)(195.122, 2700.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"8","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=69.03, db=69.03, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid","Ionization mode":"+","Mass":"404.2566","Retention Time":"1.3215","Score":"69.03","KEGG ID":"","MS1 Composite Spectrum":"(427.2468, 628.72)(405.263, 4552.76)(406.2714, 1390.19)(422.2896, 3473.09)(423.2826, 530.3)(424.2912, 1113.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"24-hydroxy-10Z-tetracosenoic acid +4.199875","Annotations":"24-hydroxy-10Z-tetracosenoic acid [ C24 H46 O3, overall=75.03, db=75.03, Lipid ID=LMFA01050215, METLIN ID=74592 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24-hydroxy-10Z-tetracosenoic acid +4.199875","Ionization mode":"+","Mass":"399.3712","Retention Time":"4.199875","Score":"75.03","KEGG ID":"","MS1 Composite Spectrum":"(400.378, 5074.6)(401.3821, 1578.77)(402.3851, 1012.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H46 O3","Frequency":"8","HMP ID":"","LMP ID":"LMFA01050215"},{"Metabolite":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +2.394625","Annotations":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, overall=61.59, db=61.59, Lipid ID=LMST01010213, METLIN ID=57654 ]","CAS Number":"","ChEBI ID":"","Compound Name":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +2.394625","Ionization mode":"+","Mass":"455.3612","Retention Time":"2.394625","Score":"61.59","KEGG ID":"","MS1 Composite Spectrum":"(456.3684, 5028.4)(457.3703, 1243.57)(458.366, 916.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H46 O5","Frequency":"8","HMP ID":"","LMP ID":"LMST01010213"},{"Metabolite":"2E,4E,8Z,10E-dodecatetraenoic acid","Annotations":"2E,4E,8Z,10E-dodecatetraenoic acid [ C12 H16 O2, overall=73.77, db=73.77, METLIN ID=34905 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,4E,8Z,10E-dodecatetraenoic acid","Ionization mode":"+","Mass":"214.0959","Retention Time":"2.68975","Score":"73.77","KEGG ID":"","MS1 Composite Spectrum":"(215.1034, 4985.01)(216.106, 929.78)(217.1106, 581.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- +6.9265003","Annotations":"2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- [ C14 H20 N2 O3, overall=72.83, db=72.83, 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]- +6.9265003","Ionization mode":"+","Mass":"264.1476","Retention Time":"6.9265003","Score":"72.83","KEGG ID":"","MS1 Composite Spectrum":"(265.1549, 8194.4)(266.1543, 1681.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxypyridine","Annotations":"2-Hydroxypyridine [ C5 H5 N O, overall=82.96, db=82.96, 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":"95.0372","Retention Time":"1.4882499","Score":"82.96","KEGG ID":"C02502","MS1 Composite Spectrum":"(96.0445, 39170.27)(97.0449, 2331.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N O","Frequency":"8","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=69.32, db=69.32, 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":"338.2601","Retention Time":"1.336375","Score":"69.32","KEGG ID":"C14915","MS1 Composite Spectrum":"(339.268, 4799.0)(340.2724, 1800.44)(341.2711, 905.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3,4,5-Trimethoxybenzoic acid","Annotations":"3,4,5-Trimethoxybenzoic acid [ C10 H12 O5, overall=76.21, db=76.21, CAS ID=118-41-2, METLIN ID=2258 ]","CAS Number":"118-41-2","ChEBI ID":"","Compound Name":"3,4,5-Trimethoxybenzoic acid","Ionization mode":"+","Mass":"229.0953","Retention Time":"2.459125","Score":"76.21","KEGG ID":"","MS1 Composite Spectrum":"(230.1026, 8848.71)(231.1069, 1510.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.6846249","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=97.60, db=97.60, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.6846249","Ionization mode":"+","Mass":"372.2663","Retention Time":"1.6846249","Score":"97.6","KEGG ID":"","MS1 Composite Spectrum":"(373.2738, 18411.96)(374.2767, 4476.9)(375.2806, 1050.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"398.7411@5.4255","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"398.7411@5.4255","Ionization mode":"+","Mass":"398.7411","Retention Time":"5.4255","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(399.7483, 18825.44)(400.7519, 1338.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"437.7749@6.08725","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"437.7749@6.08725","Ionization mode":"+","Mass":"437.7749","Retention Time":"6.08725","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(438.7821, 94909.13)(439.7848, 7428.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"473.3689@1.14675","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"473.3689@1.14675","Ionization mode":"+","Mass":"473.3689","Retention Time":"1.14675","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(474.3762, 1674.17)(475.3814, 1504.44)(476.3762, 1076.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +6.6573753","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=78.00, db=78.00, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +6.6573753","Ionization mode":"+","Mass":"208.1215","Retention Time":"6.6573753","Score":"78","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1289, 14061.24)(210.1319, 2603.16)(211.1181, 912.92)(226.1547, 1685.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +7.8358746","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=74.18, db=74.18, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +7.8358746","Ionization mode":"+","Mass":"208.1217","Retention Time":"7.8358746","Score":"74.18","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1285, 10673.92)(210.1325, 2150.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4-keto palmitic acid","Annotations":"4-keto palmitic acid [ C16 H30 O3, overall=47.32, db=47.32, Lipid ID=LMFA01060052, METLIN ID=35746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-keto palmitic acid","Ionization mode":"+","Mass":"270.2198","Retention Time":"1.145625","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(293.2097, 2534.41)(271.2259, 5526.77)(272.2242, 2099.8)(288.2536, 34434.67)(558.4709, 2942.55)(559.4747, 1610.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"8","HMP ID":"","LMP ID":"LMFA01060052"},{"Metabolite":"525.8273@6.54525","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"525.8273@6.54525","Ionization mode":"+","Mass":"525.8273","Retention Time":"6.54525","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(526.8344, 51303.2)(527.8375, 5284.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"5beta-Chola-3,8(14),11-trien-24-oic Acid +1.688125","Annotations":"5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=98.55, db=98.55, Lipid ID=LMST04010327, METLIN ID=84636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5beta-Chola-3,8(14),11-trien-24-oic Acid +1.688125","Ionization mode":"+","Mass":"354.2557","Retention Time":"1.688125","Score":"98.55","KEGG ID":"","MS1 Composite Spectrum":"(355.263, 18842.51)(356.2669, 5223.95)(357.2697, 1073.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O2","Frequency":"8","HMP ID":"","LMP ID":"LMST04010327"},{"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=33.26, db=33.26, 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":"164.0436","Retention Time":"7.2279997","Score":"33.26","KEGG ID":"","MS1 Composite Spectrum":"(165.051, 5347.94)(166.0533, 1053.47)(167.049, 1252.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O3","Frequency":"8","HMP ID":"","LMP ID":"LMFA01050262"},{"Metabolite":"6-Oxocineole","Annotations":"6-Oxocineole [ C10 H16 O2, overall=44.00, db=44.00, KEGG ID=C00848, METLIN ID=41067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Oxocineole","Ionization mode":"+","Mass":"168.1142","Retention Time":"1.14525","Score":"44","KEGG ID":"C00848","MS1 Composite Spectrum":"(191.1069, 1241.24)(169.1223, 2621.98)(186.1486, 913.96)(354.2648, 1326.88)(337.2348, 5132.74)(338.2398, 1842.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"708.0652@2.284","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"708.0652@2.284","Ionization mode":"+","Mass":"708.0652","Retention Time":"2.284","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(709.0724, 5326.16)(710.0705, 797.88)(711.0696, 8904.15)(712.068, 1188.8)(713.0667, 10494.72)(714.0661, 1208.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"740.1875@1.0185001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"740.1875@1.0185001","Ionization mode":"+","Mass":"740.1875","Retention Time":"1.0185001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(741.1946, 2684.71)(742.197, 2207.22)(743.1954, 1520.03)(758.2219, 54727.13)(759.2225, 37903.3)(760.2071, 104580.84)(761.2058, 74666.23)(762.202, 60571.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"8Z-heptadecenoic acid","Annotations":"8Z-heptadecenoic acid [ C17 H32 O2, overall=58.79, db=58.79, METLIN ID=34952 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8Z-heptadecenoic acid","Ionization mode":"+","Mass":"268.2417","Retention Time":"1.0825","Score":"58.79","KEGG ID":"","MS1 Composite Spectrum":"(291.2316, 4671.51)(292.2353, 1265.13)(269.2475, 1975.21)(270.2488, 897.66)(286.2724, 959.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"9-OxoOTrE","Annotations":"9-OxoOTrE [ C18 H28 O3, overall=46.52, db=46.52, CAS ID=125559-74-2, METLIN ID=45173 ]","CAS Number":"125559-74-2","ChEBI ID":"","Compound Name":"9-OxoOTrE","Ionization mode":"+","Mass":"292.2035","Retention Time":"1.1088749","Score":"46.52","KEGG ID":"","MS1 Composite Spectrum":"(293.211, 4719.04)(294.2104, 1943.51)(310.237, 1359.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Acebutolol","Annotations":"Acebutolol [ C18 H28 N2 O4, overall=76.54, db=76.54, CAS ID=37517-30-9, KEGG ID=C06803, METLIN ID=405 ]","CAS Number":"37517-30-9","ChEBI ID":"","Compound Name":"Acebutolol","Ionization mode":"+","Mass":"336.2053","Retention Time":"1.4185","Score":"76.54","KEGG ID":"C06803","MS1 Composite Spectrum":"(337.2126, 8414.75)(338.2159, 1837.11)(339.2124, 985.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N2 O4","Frequency":"8","HMP 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ID":""},{"Metabolite":"Argininic acid","Annotations":"Argininic acid [ C6 H13 N3 O3, overall=68.48, db=68.48, 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":"175.0958","Retention Time":"7.5978756","Score":"68.48","KEGG ID":"","MS1 Composite Spectrum":"(198.0855, 1439.51)(176.101, 24146.67)(177.1032, 2426.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N3 O3","Frequency":"8","HMP ID":"HMDB03148","LMP ID":""},{"Metabolite":"Atorvastatin","Annotations":"Atorvastatin [ C33 H35 F N2 O5, overall=81.09, db=81.09, CAS ID=134523-00-5, KEGG ID=C06834, METLIN ID=1136, HMP ID=HMDB05006 ]","CAS Number":"134523-00-5","ChEBI ID":"","Compound Name":"Atorvastatin","Ionization mode":"+","Mass":"558.2518","Retention Time":"1.689625","Score":"81.09","KEGG ID":"C06834","MS1 Composite Spectrum":"(559.2596, 3635.23)(560.2623, 1441.14)(561.2637, 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Composite Spectrum":"(227.1283, 12648.0)(228.1315, 2803.8)(244.1534, 640.97)(453.2491, 742.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H12 N7 O","Annotations":"[ C10 H12 N7 O, overall=37.47, db=0.00, mfg=74.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H12 N7 O","Ionization mode":"+","Mass":"246.1094","Retention Time":"1.5716251","Score":"37.47","KEGG ID":"","MS1 Composite Spectrum":"(247.1162, 5328.37)(248.1236, 824.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N7 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H18","Annotations":"[ C11 H18, overall=42.38, db=0.00, mfg=84.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H18","Ionization mode":"+","Mass":"150.1406","Retention Time":"1.1420001","Score":"42.38","KEGG ID":"","MS1 Composite Spectrum":"(173.1328, 9731.26)(174.1375, 1985.62)(151.1479, 5939.27)(152.1515, 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ID":""},{"Metabolite":"C19 H35 N15 O","Annotations":"[ C19 H35 N15 O, overall=41.48, db=0.00, mfg=82.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H35 N15 O","Ionization mode":"+","Mass":"489.3149","Retention Time":"3.5108747","Score":"41.48","KEGG ID":"","MS1 Composite Spectrum":"(490.3223, 6667.89)(491.3256, 1668.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H35 N15 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H47 N16 O8 +6.882125","Annotations":"[ C19 H47 N16 O8, overall=48.02, db=0.00, mfg=96.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H47 N16 O8 +6.882125","Ionization mode":"+","Mass":"627.3753","Retention Time":"6.882125","Score":"48.02","KEGG ID":"","MS1 Composite Spectrum":"(628.3828, 38409.19)(629.3857, 11191.14)(630.3881, 1067.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H47 N16 O8","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H12 N4 O24 S","Annotations":"[ C23 H12 N4 O24 S, overall=31.70, db=0.00, mfg=63.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H12 N4 O24 S","Ionization mode":"+","Mass":"759.9558","Retention Time":"7.5685","Score":"31.7","KEGG ID":"","MS1 Composite Spectrum":"(760.9635, 7678.38)(761.9678, 1499.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H12 N4 O24 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H2 N O17 S2","Annotations":"[ C23 H2 N O17 S2, overall=29.95, db=0.00, mfg=59.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H2 N O17 S2","Ionization mode":"+","Mass":"627.8773","Retention Time":"6.883375","Score":"29.95","KEGG ID":"","MS1 Composite Spectrum":"(628.8844, 25419.04)(629.8863, 3904.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H2 N O17 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H53 N4 O13","Annotations":"[ C23 H53 N4 O13, overall=48.71, db=0.00, mfg=97.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H53 N4 O13","Ionization mode":"+","Mass":"593.3619","Retention Time":"5.203375","Score":"48.71","KEGG ID":"","MS1 Composite Spectrum":"(594.3691, 28106.33)(595.3725, 7682.37)(596.3745, 2206.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H53 N4 O13","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H45 N O","Annotations":"[ C24 H45 N O, overall=34.83, db=0.00, mfg=69.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H45 N O","Ionization mode":"+","Mass":"363.3494","Retention Time":"1.0752499","Score":"34.83","KEGG ID":"","MS1 Composite Spectrum":"(386.3336, 934.96)(364.3577, 3030.26)(365.3589, 1071.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H45 N O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H8 N3 O25","Annotations":"[ C24 H8 N3 O25, overall=28.49, db=0.00, mfg=56.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H8 N3 O25","Ionization mode":"+","Mass":"737.9429","Retention Time":"7.457375","Score":"28.49","KEGG ID":"","MS1 Composite Spectrum":"(738.95, 12179.36)(739.9515, 1749.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H8 N3 O25","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H53 N8 O10","Annotations":"[ C26 H53 N8 O10, overall=49.54, db=0.00, mfg=99.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H53 N8 O10","Ionization mode":"+","Mass":"637.3883","Retention Time":"5.36925","Score":"49.54","KEGG ID":"","MS1 Composite Spectrum":"(638.3953, 42866.44)(639.3989, 12998.11)(640.4006, 3057.44)(641.4041, 446.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H53 N8 O10","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H49 Cl N5 O","Annotations":"[ C28 H49 Cl N5 O, overall=35.05, db=0.00, mfg=70.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H49 Cl N5 O","Ionization mode":"+","Mass":"506.3596","Retention Time":"1.32475","Score":"35.05","KEGG ID":"","MS1 Composite Spectrum":"(529.3511, 1052.51)(507.3668, 3568.25)(508.3689, 1445.86)(509.3809, 1216.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H49 Cl N5 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H57 N8 O11","Annotations":"[ C28 H57 N8 O11, overall=49.81, db=0.00, mfg=99.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H57 N8 O11","Ionization mode":"+","Mass":"681.4146","Retention Time":"5.5248756","Score":"49.81","KEGG ID":"","MS1 Composite Spectrum":"(682.4217, 54478.64)(683.4247, 18203.32)(684.4277, 4599.6)(685.431, 921.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H57 N8 O11","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H57 N8 O11","Annotations":"[ C29 H57 N8 O11, overall=47.20, db=0.00, mfg=94.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H57 N8 O11","Ionization mode":"+","Mass":"693.415","Retention Time":"7.29375","Score":"47.2","KEGG ID":"","MS1 Composite Spectrum":"(694.4223, 38672.27)(695.4251, 12068.89)(696.429, 1418.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H57 N8 O11","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 Cl2 N4 O S2 +2.378","Annotations":"[ C3 H2 Cl2 N4 O S2, overall=23.03, db=0.00, mfg=46.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 Cl2 N4 O S2 +2.378","Ionization mode":"+","Mass":"243.9039","Retention Time":"2.378","Score":"23.03","KEGG ID":"","MS1 Composite Spectrum":"(244.9112, 1781.66)(261.9379, 2402.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 Cl2 N4 O S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H46 N4 O7","Annotations":"[ C30 H46 N4 O7, overall=48.69, db=0.00, mfg=97.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H46 N4 O7","Ionization mode":"+","Mass":"574.3365","Retention Time":"1.6972501","Score":"48.69","KEGG ID":"","MS1 Composite Spectrum":"(575.3439, 12395.68)(576.347, 4526.26)(577.349, 1289.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H46 N4 O7","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H61 N8 O12","Annotations":"[ C30 H61 N8 O12, overall=49.61, db=0.00, mfg=99.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H61 N8 O12","Ionization mode":"+","Mass":"725.4405","Retention Time":"5.659875","Score":"49.61","KEGG ID":"","MS1 Composite Spectrum":"(726.4477, 44296.87)(727.4512, 16336.75)(728.4542, 4436.27)(729.4566, 758.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H61 N8 O12","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H63 N O16","Annotations":"[ C30 H63 N O16, overall=47.95, db=0.00, mfg=95.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H63 N O16","Ionization mode":"+","Mass":"693.4149","Retention Time":"7.2588754","Score":"47.95","KEGG ID":"","MS1 Composite Spectrum":"(694.4222, 19137.46)(695.4257, 5556.41)(696.4288, 1205.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H63 N O16","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H44 N4 O4","Annotations":"[ C32 H44 N4 O4, overall=48.97, db=0.00, mfg=97.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H44 N4 O4","Ionization mode":"+","Mass":"548.3357","Retention Time":"4.3704996","Score":"48.97","KEGG ID":"","MS1 Composite Spectrum":"(549.3429, 9874.99)(550.3462, 3588.58)(551.3506, 885.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 N4 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H41 N3 O2","Annotations":"[ C37 H41 N3 O2, overall=47.04, db=0.00, mfg=94.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H41 N3 O2","Ionization mode":"+","Mass":"559.3203","Retention Time":"3.5161247","Score":"47.04","KEGG ID":"","MS1 Composite Spectrum":"(560.3267, 5389.73)(561.3311, 2046.47)(562.3356, 580.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H41 N3 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H41 N17 O3 S4","Annotations":"[ C44 H41 N17 O3 S4, overall=28.33, db=0.00, mfg=56.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H41 N17 O3 S4","Ionization mode":"+","Mass":"983.251","Retention Time":"1.0125","Score":"28.33","KEGG ID":"","MS1 Composite Spectrum":"(984.2547, 8722.35)(985.2506, 6355.81)(986.2461, 4162.63)(1001.2864, 12670.35)(1002.2843, 7797.29)(1003.2818, 4293.56)(1004.2729, 1952.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H41 N17 O3 S4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H32 N20 O2 S2","Annotations":"[ C48 H32 N20 O2 S2, overall=29.37, db=0.00, mfg=58.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H32 N20 O2 S2","Ionization mode":"+","Mass":"984.2411","Retention Time":"1.0108751","Score":"29.37","KEGG ID":"","MS1 Composite Spectrum":"(985.2542, 4523.58)(986.2485, 3334.73)(987.2472, 1640.67)(1002.2854, 5087.66)(1003.2833, 2909.15)(1004.2798, 1344.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H32 N20 O2 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H78 O9","Annotations":"[ C48 H78 O9, overall=49.66, db=0.00, mfg=99.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H78 O9","Ionization mode":"+","Mass":"798.5647","Retention Time":"1.6871248","Score":"49.66","KEGG ID":"","MS1 Composite Spectrum":"(799.5713, 24462.12)(800.575, 12721.6)(801.5779, 4101.43)(802.5823, 727.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H78 O9","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C52 H38 Cl N3 O4","Annotations":"[ C52 H38 Cl N3 O4, overall=35.21, db=0.00, mfg=70.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C52 H38 Cl N3 O4","Ionization mode":"+","Mass":"803.2555","Retention Time":"1.0188751","Score":"35.21","KEGG ID":"","MS1 Composite Spectrum":"(804.2627, 2759.75)(805.264, 2143.51)(806.2617, 1831.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H38 Cl N3 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14","Annotations":"[ C9 H14, overall=36.21, db=0.00, mfg=72.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14","Ionization mode":"+","Mass":"122.1092","Retention Time":"1.135","Score":"36.21","KEGG ID":"","MS1 Composite Spectrum":"(123.1166, 5694.3)(124.1183, 893.8)(245.2276, 1017.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H20 N2 O +5.5988746","Annotations":"[ C9 H20 N2 O, overall=49.46, db=0.00, mfg=98.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H20 N2 O +5.5988746","Ionization mode":"+","Mass":"172.1576","Retention Time":"5.5988746","Score":"49.46","KEGG ID":"","MS1 Composite Spectrum":"(195.1465, 8040.93)(196.1434, 1424.79)(173.1649, 110517.69)(174.168, 10238.77)(175.1699, 1632.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 N2 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyspermidine","Annotations":"Carboxyspermidine [ C8 H19 N3 O2, overall=83.58, db=83.58, CAS ID=, KEGG ID=C18172, METLIN ID=63485 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Carboxyspermidine","Ionization mode":"+","Mass":"189.1478","Retention Time":"6.970625","Score":"83.58","KEGG ID":"C18172","MS1 Composite Spectrum":"(190.1551, 12876.67)(191.1577, 1763.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N3 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Chivosazole A","Annotations":"Chivosazole A [ C49 H71 N O12, overall=69.46, db=69.46, KEGG ID=C15728, METLIN ID=71059 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chivosazole A","Ionization mode":"+","Mass":"865.4918","Retention Time":"1.689625","Score":"69.46","KEGG ID":"C15728","MS1 Composite Spectrum":"(866.499, 8663.63)(867.5027, 4765.09)(868.5048, 2077.91)(869.5095, 335.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H71 N O12","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Choline sulfate","Annotations":"Choline sulfate [ C5 H14 N O4 S, overall=93.90, db=93.90, 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":"183.0571","Retention Time":"3.7394998","Score":"93.9","KEGG ID":"C00919","MS1 Composite Spectrum":"(206.0463, 5683.1)(207.0546, 1137.9)(184.0643, 19044.04)(185.0668, 1686.83)(186.0616, 1752.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H14 N O4 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Denticulaflavonol","Annotations":"Denticulaflavonol [ C35 H42 O6, overall=61.49, db=61.49, Lipid ID=LMPK12111996, METLIN ID=50412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Denticulaflavonol","Ionization mode":"+","Mass":"575.3244","Retention Time":"1.0430001","Score":"61.49","KEGG ID":"","MS1 Composite Spectrum":"(576.3317, 3601.68)(577.3383, 1700.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 O6","Frequency":"8","HMP ID":"","LMP ID":"LMPK12111996"},{"Metabolite":"Deoxycytidine","Annotations":"Deoxycytidine [ C9 H13 N3 O4, overall=68.26, db=68.26, 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":"227.0909","Retention Time":"4.123875","Score":"68.26","KEGG ID":"C00881","MS1 Composite Spectrum":"(250.0803, 1744.45)(228.0981, 5699.15)(229.0996, 1156.78)(230.1041, 1187.99)(455.1886, 1659.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O4","Frequency":"8","HMP ID":"HMDB00014","LMP ID":""},{"Metabolite":"Dihydrozeatin","Annotations":"Dihydrozeatin [ C10 H15 N5 O, overall=40.68, db=40.68, CAS ID=23599-75-9, KEGG ID=C02029, METLIN ID=62862, HMP ID=HMDB12215 ]","CAS Number":"23599-75-9","ChEBI ID":"","Compound Name":"Dihydrozeatin","Ionization mode":"+","Mass":"238.1523","Retention Time":"1.2693751","Score":"40.68","KEGG ID":"C02029","MS1 Composite Spectrum":"(239.1612, 4422.47)(240.1575, 1359.33)(494.3476, 753.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5 O","Frequency":"8","HMP ID":"HMDB12215","LMP ID":""},{"Metabolite":"Dimebolin","Annotations":"Dimebolin [ C21 H25 N3, overall=77.67, db=77.67, CAS ID=3613-73-8, METLIN ID=45332 ]","CAS Number":"3613-73-8","ChEBI ID":"","Compound Name":"Dimebolin","Ionization mode":"+","Mass":"336.2301","Retention Time":"1.288125","Score":"77.67","KEGG ID":"","MS1 Composite Spectrum":"(337.2374, 6863.26)(338.2414, 1926.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Enigmol","Annotations":"Enigmol [ C18 H39 N O2, overall=64.85, db=64.85, Lipid ID=LMSP01080058, METLIN ID=53958 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Enigmol","Ionization mode":"+","Mass":"301.2979","Retention Time":"4.2320004","Score":"64.85","KEGG ID":"","MS1 Composite Spectrum":"(302.3053, 4265.94)(303.3088, 1597.69)(304.299, 374.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 N O2","Frequency":"8","HMP ID":"","LMP ID":"LMSP01080058"},{"Metabolite":"Fagomine +6.5762496","Annotations":"Fagomine [ C6 H13 N O3, overall=99.47, db=99.47, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +6.5762496","Ionization mode":"+","Mass":"147.0894","Retention Time":"6.5762496","Score":"99.47","KEGG ID":"C10144","MS1 Composite Spectrum":"(170.079, 13329.49)(171.0811, 1342.6)(317.1703, 1058.59)(148.0968, 285013.3)(149.1004, 19395.52)(150.1054, 3069.33)(295.1855, 920.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin C1a +3.491875","Annotations":"Gentamicin C1a [ C19 H39 N5 O7, overall=88.91, db=88.91, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ]","CAS Number":"26098-04-4","ChEBI ID":"","Compound Name":"Gentamicin C1a +3.491875","Ionization mode":"+","Mass":"471.2679","Retention Time":"3.491875","Score":"88.91","KEGG ID":"C00908","MS1 Composite Spectrum":"(472.2752, 17292.07)(473.2786, 3919.94)(474.2852, 1237.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O7","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Phe","Annotations":"Gly Phe [ C11 H14 N2 O3, overall=76.94, db=76.94, METLIN ID=23966 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Phe","Ionization mode":"+","Mass":"222.1006","Retention Time":"6.935","Score":"76.94","KEGG ID":"","MS1 Composite Spectrum":"(223.1078, 25629.93)(224.1148, 3364.73)(240.1342, 939.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Pro Ala","Annotations":"Gly Pro Ala [ C10 H17 N3 O4, overall=88.48, db=88.48, METLIN ID=16082 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Pro Ala","Ionization mode":"+","Mass":"243.1223","Retention Time":"6.24375","Score":"88.48","KEGG ID":"","MS1 Composite Spectrum":"(244.1297, 9986.5)(245.1336, 1182.17)(246.135, 658.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine +6.257875","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=77.03, db=77.03, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +6.257875","Ionization mode":"+","Mass":"173.1052","Retention Time":"6.257875","Score":"77.03","KEGG ID":"","MS1 Composite Spectrum":"(196.0988, 945.67)(174.1125, 18579.88)(175.1145, 2719.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"8","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Isouron","Annotations":"Isouron [ C10 H17 N3 O2, overall=74.38, db=74.38, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ]","CAS Number":"55861-78-4","ChEBI ID":"","Compound Name":"Isouron","Ionization mode":"+","Mass":"211.1323","Retention Time":"6.6616254","Score":"74.38","KEGG ID":"C18432","MS1 Composite Spectrum":"(212.1395, 48744.48)(213.1432, 6365.04)(214.1337, 4130.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Kukoamine D","Annotations":"Kukoamine D [ C28 H42 N4 O6, overall=61.70, db=61.70, KEGG ID=C17618, METLIN ID=71821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kukoamine D","Ionization mode":"+","Mass":"547.3389","Retention Time":"6.657875","Score":"61.7","KEGG ID":"C17618","MS1 Composite Spectrum":"(548.3462, 68353.18)(549.3489, 13653.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N4 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +7.3465","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=71.88, db=71.88, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +7.3465","Ionization mode":"+","Mass":"202.1321","Retention Time":"7.3465","Score":"71.88","KEGG ID":"","MS1 Composite Spectrum":"(203.1394, 6984.99)(204.1425, 1230.79)(205.1392, 696.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Limonene-1,2-epoxide","Annotations":"Limonene-1,2-epoxide [ C10 H16 O, overall=59.68, db=59.68, 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":"1.1110001","Score":"59.68","KEGG ID":"C07271","MS1 Composite Spectrum":"(153.1277, 9464.93)(154.1293, 2290.94)(305.2483, 1684.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"L-isoleucyl-L-proline","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=63.87, db=63.87, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline","Ionization mode":"+","Mass":"228.1479","Retention Time":"6.4434996","Score":"63.87","KEGG ID":"","MS1 Composite Spectrum":"(251.137, 1141.16)(229.1555, 4296.08)(230.1603, 917.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"8","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"Lithocholate 3-O-glucuronide","Annotations":"Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=39.16, db=39.16, 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":"569.3516","Retention Time":"6.77375","Score":"39.16","KEGG ID":"C03033","MS1 Composite Spectrum":"(570.3592, 43370.45)(571.3616, 8542.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O9","Frequency":"8","HMP ID":"HMDB02513","LMP ID":""},{"Metabolite":"Mesobilirubinogen +1.4195","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=99.86, db=99.86, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +1.4195","Ionization mode":"+","Mass":"592.3266","Retention Time":"1.4195","Score":"99.86","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3151, 12833.39)(616.3183, 5024.87)(617.32, 1442.31)(593.3336, 312278.25)(594.3368, 119513.71)(595.3395, 25783.33)(596.3423, 3704.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"8","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Metabutethamine +6.25125","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=57.15, db=57.15, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +6.25125","Ionization mode":"+","Mass":"236.1531","Retention Time":"6.25125","Score":"57.15","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1602, 15200.05)(238.1641, 2461.42)(239.1476, 2217.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl +6.623","Annotations":"Metalaxyl [ C15 H21 N O4, overall=59.69, db=59.69, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl +6.623","Ionization mode":"+","Mass":"296.1732","Retention Time":"6.623","Score":"59.69","KEGG ID":"C10947","MS1 Composite Spectrum":"(297.1809, 9700.37)(298.1839, 1980.59)(299.1716, 1426.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Methsuximide","Annotations":"Methsuximide [ C12 H13 N O2, overall=86.34, db=86.34, METLIN ID=43255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methsuximide","Ionization mode":"+","Mass":"203.0949","Retention Time":"5.309125","Score":"86.34","KEGG ID":"","MS1 Composite Spectrum":"(204.1023, 22121.79)(205.1057, 2757.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Muscimol +5.958375","Annotations":"Muscimol [ C4 H6 N2 O2, overall=83.04, db=83.04, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ]","CAS Number":"2763-96-4","ChEBI ID":"","Compound Name":"Muscimol +5.958375","Ionization mode":"+","Mass":"114.0429","Retention Time":"5.958375","Score":"83.04","KEGG ID":"C08311","MS1 Composite Spectrum":"(137.0323, 3163.86)(115.0498, 6512.08)(116.0533, 512.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +3.506","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=68.89, db=68.89, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +3.506","Ionization mode":"+","Mass":"181.0744","Retention Time":"3.506","Score":"68.89","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0814, 7509.66)(183.0862, 1355.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylanthranilic Acid","Annotations":"N-Methylanthranilic Acid [ C8 H9 N O2, overall=80.35, db=80.35, 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":"151.0633","Retention Time":"6.77425","Score":"80.35","KEGG ID":"C03005","MS1 Composite Spectrum":"(152.0705, 12070.98)(153.0736, 1724.08)(169.0967, 1037.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl proline","Annotations":"N-stearoyl proline [ C23 H43 N O3, overall=79.79, db=79.79, Lipid ID=LMFA08020119, METLIN ID=75501 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl proline","Ionization mode":"+","Mass":"381.3226","Retention Time":"1.26725","Score":"79.79","KEGG ID":"","MS1 Composite Spectrum":"(382.3307, 7716.21)(383.3345, 1641.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H43 N O3","Frequency":"8","HMP ID":"","LMP ID":"LMFA08020119"},{"Metabolite":"para-Cresidine","Annotations":"para-Cresidine [ C8 H11 N O, overall=66.71, db=66.71, 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":"137.0841","Retention Time":"6.1921253","Score":"66.71","KEGG ID":"C19216","MS1 Composite Spectrum":"(138.0913, 9873.01)(139.0923, 1670.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Picolinic acid +6.5986247","Annotations":"Picolinic acid [ C6 H5 N O2, overall=86.02, db=86.02, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ]","CAS Number":"98-98-6","ChEBI ID":"","Compound Name":"Picolinic acid +6.5986247","Ionization mode":"+","Mass":"123.0318","Retention Time":"6.5986247","Score":"86.02","KEGG ID":"C10164","MS1 Composite Spectrum":"(124.0392, 17090.62)(125.0421, 1566.83)(141.0661, 2423.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidione","Annotations":"Piperidione [ C9 H15 N O2, overall=68.15, db=68.15, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ]","CAS Number":"77-03-2","ChEBI ID":"","Compound Name":"Piperidione","Ionization mode":"+","Mass":"169.1106","Retention Time":"1.5265","Score":"68.15","KEGG ID":"C17730","MS1 Composite Spectrum":"(170.1178, 29415.64)(171.1287, 3979.35)(356.253, 587.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"PS(O-20:0/0:0) +6.6311255","Annotations":"PS(O-20:0/0:0) [ C26 H54 N O8 P, overall=61.64, db=61.64, Lipid ID=LMGP03060001, METLIN ID=78861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-20:0/0:0) +6.6311255","Ionization mode":"+","Mass":"561.336","Retention Time":"6.6311255","Score":"61.64","KEGG ID":"","MS1 Composite Spectrum":"(562.3433, 52640.45)(563.3462, 11211.81)(564.352, 1034.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H54 N O8 P","Frequency":"8","HMP ID":"","LMP ID":"LMGP03060001"},{"Metabolite":"Pyroquilon","Annotations":"Pyroquilon [ C11 H11 N O, overall=86.57, db=86.57, CAS ID=57369-32-1, KEGG ID=C18487, METLIN ID=72293 ]","CAS Number":"57369-32-1","ChEBI ID":"","Compound Name":"Pyroquilon","Ionization mode":"+","Mass":"173.0843","Retention Time":"4.683125","Score":"86.57","KEGG ID":"C18487","MS1 Composite Spectrum":"(174.0915, 22559.49)(175.0945, 3192.09)(191.1189, 1955.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Quinagolide","Annotations":"Quinagolide [ C20 H33 N3 O3 S, overall=64.14, db=64.14, CAS ID=87056-78-8, METLIN ID=2207 ]","CAS Number":"87056-78-8","ChEBI ID":"","Compound Name":"Quinagolide","Ionization mode":"+","Mass":"417.2053","Retention Time":"1.266125","Score":"64.14","KEGG ID":"","MS1 Composite Spectrum":"(418.2129, 7597.97)(419.2168, 2581.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 N3 O3 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Soraphen O","Annotations":"Soraphen O [ C18 H28 O4, overall=48.85, db=48.85, KEGG ID=C15818, METLIN ID=71101 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Soraphen O","Ionization mode":"+","Mass":"308.1997","Retention Time":"1.1363751","Score":"48.85","KEGG ID":"C15818","MS1 Composite Spectrum":"(331.1859, 855.36)(309.2085, 2319.37)(310.2015, 1026.58)(326.2328, 2294.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Taurine","Annotations":"Taurine [ C2 H7 N O3 S, overall=98.69, db=98.69, 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":"125.0145","Retention Time":"5.4113746","Score":"98.69","KEGG ID":"C00245","MS1 Composite Spectrum":"(148.0035, 8175.66)(149.0139, 564.08)(273.0184, 944.92)(126.0219, 31704.07)(127.0243, 1072.49)(128.0181, 1084.39)(251.0375, 2606.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H7 N O3 S","Frequency":"8","HMP ID":"HMDB00251","LMP ID":""},{"Metabolite":"THTC +3.40475","Annotations":"THTC [ C5 H8 O2 S, overall=74.52, db=74.52, KEGG ID=C11074, METLIN ID=68817 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THTC +3.40475","Ionization mode":"+","Mass":"132.0243","Retention Time":"3.40475","Score":"74.52","KEGG ID":"C11074","MS1 Composite Spectrum":"(133.0316, 7371.56)(134.0344, 778.03)(150.0577, 1436.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Tricaine +7.961625","Annotations":"Tricaine [ C9 H11 N O2, overall=79.32, db=79.32, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ]","CAS Number":"582-33-2","ChEBI ID":"","Compound Name":"Tricaine +7.961625","Ionization mode":"+","Mass":"165.0792","Retention Time":"7.961625","Score":"79.32","KEGG ID":"C18090","MS1 Composite Spectrum":"(166.0865, 9902.6)(167.0914, 1295.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Tropine","Annotations":"Tropine [ C8 H15 N O, overall=57.92, db=57.92, CAS ID=120-29-6, KEGG ID=C00729, METLIN ID=1164 ]","CAS Number":"120-29-6","ChEBI ID":"","Compound Name":"Tropine","Ionization mode":"+","Mass":"141.1155","Retention Time":"1.52725","Score":"57.92","KEGG ID":"C00729","MS1 Composite Spectrum":"(142.1228, 6230.99)(143.1177, 1069.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +6.7387505","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=82.84, db=82.84, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +6.7387505","Ionization mode":"+","Mass":"294.1576","Retention Time":"6.7387505","Score":"82.84","KEGG ID":"","MS1 Composite Spectrum":"(295.1653, 12998.65)(296.1684, 2719.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +7.7433753","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=85.35, db=85.35, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +7.7433753","Ionization mode":"+","Mass":"294.1579","Retention Time":"7.7433753","Score":"85.35","KEGG ID":"","MS1 Composite Spectrum":"(295.1652, 9925.01)(296.1686, 1875.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Undecylprodigiosin","Annotations":"Undecylprodigiosin [ C25 H35 N3 O, overall=74.04, db=74.04, CAS ID=52340-48-4, KEGG ID=C12023, METLIN ID=69260 ]","CAS Number":"52340-48-4","ChEBI ID":"","Compound Name":"Undecylprodigiosin","Ionization mode":"+","Mass":"415.2602","Retention Time":"5.936125","Score":"74.04","KEGG ID":"C12023","MS1 Composite Spectrum":"(416.2675, 139205.73)(417.2701, 16475.15)(418.2711, 955.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N3 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Hygroline","Annotations":"(-)-Hygroline [ C8 H17 N O, overall=84.43, db=84.43, CAS ID=496-47-9, KEGG ID=C10152, METLIN ID=68157 ]","CAS Number":"496-47-9","ChEBI ID":"","Compound Name":"(-)-Hygroline","Ionization mode":"+","Mass":"143.1305","Retention Time":"5.0732856","Score":"84.43","KEGG ID":"C10152","MS1 Composite Spectrum":"(144.1379, 13628.01)(145.141, 1638.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"(2-Naphthyl)methanol +1.33","Annotations":"(2-Naphthyl)methanol [ C11 H10 O, overall=77.27, db=77.27, CAS ID=1592-38-7, KEGG ID=C02909, METLIN ID=65858 ]","CAS Number":"1592-38-7","ChEBI ID":"","Compound Name":"(2-Naphthyl)methanol +1.33","Ionization mode":"+","Mass":"180.0557","Retention Time":"1.33","Score":"77.27","KEGG ID":"C02909","MS1 Composite Spectrum":"(181.063, 13732.85)(182.0671, 950.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-O-Diacetylzephyranthine","Annotations":"1,2-O-Diacetylzephyranthine [ C20 H23 N O6, overall=97.61, db=97.61, KEGG ID=C12171, METLIN ID=69341 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-O-Diacetylzephyranthine","Ionization mode":"+","Mass":"390.1789","Retention Time":"6.209857","Score":"97.61","KEGG ID":"C12171","MS1 Composite Spectrum":"(391.1862, 13053.74)(392.1897, 2824.04)(393.1926, 788.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1007.8002@5.694572","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1007.8002@5.694572","Ionization mode":"+","Mass":"1007.8002","Retention Time":"5.694572","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1008.8066, 2961.35)(1009.8112, 954.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1075.7867@5.6952853","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1075.7867@5.6952853","Ionization mode":"+","Mass":"1075.7867","Retention Time":"5.6952853","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1076.794, 2634.15)(1077.7957, 970.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"10-dodecynoic acid","Annotations":"10-dodecynoic acid [ C12 H20 O2, overall=78.56, db=78.56, METLIN ID=35127 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-dodecynoic acid","Ionization mode":"+","Mass":"196.1469","Retention Time":"1.2535714","Score":"78.56","KEGG ID":"","MS1 Composite Spectrum":"(415.2827, 1182.97)(197.1544, 2110.68)(198.151, 789.01)(214.1805, 13104.6)(215.1834, 2560.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1129.2916@1.0228571","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1129.2916@1.0228571","Ionization mode":"+","Mass":"1129.2916","Retention Time":"1.0228571","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1130.2979, 857.95)(1131.2941, 925.27)(1132.2861, 1930.17)(1133.2848, 1672.09)(1134.2776, 1226.84)(1147.3254, 13539.61)(1148.324, 13974.25)(1149.3242, 10005.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1143.7743@5.6945715","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1143.7743@5.6945715","Ionization mode":"+","Mass":"1143.7743","Retention Time":"5.6945715","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1144.7816, 2639.52)(1145.7861, 701.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.1934286","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=54.47, db=54.47, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.1934286","Ionization mode":"+","Mass":"328.2249","Retention Time":"1.1934286","Score":"54.47","KEGG ID":"","MS1 Composite Spectrum":"(351.2135, 783.08)(329.2311, 1909.05)(330.2335, 734.87)(346.2578, 1604.97)(347.2584, 1446.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"12S-hydroxy-16-heptadecynoic acid","Annotations":"12S-hydroxy-16-heptadecynoic acid [ C17 H30 O3, overall=56.31, db=56.31, Lipid ID=LMFA01050146, METLIN ID=74526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12S-hydroxy-16-heptadecynoic acid","Ionization mode":"+","Mass":"282.2201","Retention Time":"1.1034286","Score":"56.31","KEGG ID":"","MS1 Composite Spectrum":"(305.2108, 2351.96)(283.2262, 3320.87)(284.2272, 1055.59)(300.2555, 2525.89)(301.2572, 758.4)(565.4462, 679.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O3","Frequency":"7","HMP ID":"","LMP ID":"LMFA01050146"},{"Metabolite":"13,14-epoxy Fluprostenol Isopropyl Ester","Annotations":"13,14-epoxy Fluprostenol Isopropyl Ester [ C26 H35 F3 O7, overall=89.13, db=89.13, METLIN ID=45588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13,14-epoxy Fluprostenol Isopropyl Ester","Ionization mode":"+","Mass":"516.2359","Retention Time":"1.4594287","Score":"89.13","KEGG ID":"","MS1 Composite Spectrum":"(539.2251, 3168.24)(517.2432, 35742.17)(518.2465, 10219.25)(519.2491, 2412.15)(1033.4767, 889.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 F3 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"17-Epiestriol","Annotations":"17-Epiestriol [ C18 H24 O3, overall=80.44, db=80.44, 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":"310.1535","Retention Time":"6.295857","Score":"80.44","KEGG ID":"","MS1 Composite Spectrum":"(311.1608, 10550.86)(312.1658, 2262.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"7","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"195.1473@1.7088572","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"195.1473@1.7088572","Ionization mode":"+","Mass":"195.1473","Retention Time":"1.7088572","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(196.1546, 3911.81)(197.154, 737.12)(198.1493, 661.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1a,1b-dihomo-PGE1","Annotations":"1a,1b-dihomo-PGE1 [ C22 H38 O5, overall=83.10, db=83.10, Lipid ID=LMFA03010108, METLIN ID=36171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1a,1b-dihomo-PGE1","Ionization mode":"+","Mass":"382.2717","Retention Time":"1.1825714","Score":"83.1","KEGG ID":"","MS1 Composite Spectrum":"(383.2788, 1605.72)(400.3056, 7202.69)(401.3088, 1625.52)(402.3131, 910.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 O5","Frequency":"7","HMP ID":"","LMP ID":"LMFA03010108"},{"Metabolite":"1a,1b-dihomo-PGE1 +1.1812857","Annotations":"1a,1b-dihomo-PGE1 [ C22 H38 O5, overall=88.82, db=88.82, Lipid ID=LMFA03010108, METLIN ID=36171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1a,1b-dihomo-PGE1 +1.1812857","Ionization mode":"+","Mass":"399.2982","Retention Time":"1.1812857","Score":"88.82","KEGG ID":"","MS1 Composite Spectrum":"(400.3056, 13825.35)(401.309, 3990.5)(402.3146, 1341.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 O5","Frequency":"7","HMP ID":"","LMP ID":"LMFA03010108"},{"Metabolite":"2,6-Diamino-4-nitrotoluene","Annotations":"2,6-Diamino-4-nitrotoluene [ C7 H9 N3 O2, overall=84.09, db=84.09, 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":"184.0961","Retention Time":"7.030429","Score":"84.09","KEGG ID":"C16397","MS1 Composite Spectrum":"(185.1036, 5567.67)(186.1107, 265.29)(187.1108, 118.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N3 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"208.1728@1.1417143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"208.1728@1.1417143","Ionization mode":"+","Mass":"208.1728","Retention Time":"1.1417143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(209.1801, 21695.5)(210.185, 4077.38)(211.1697, 6248.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate +6.7047143","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=74.17, db=74.17, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate +6.7047143","Ionization mode":"+","Mass":"145.0742","Retention Time":"6.7047143","Score":"74.17","KEGG ID":"C05825","MS1 Composite Spectrum":"(168.0665, 1013.02)(146.0817, 4662.02)(147.0823, 522.88)(291.156, 1025.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"2E,4E,8Z,10E-dodecatetraenoic acid +1.2168571","Annotations":"2E,4E,8Z,10E-dodecatetraenoic acid [ C12 H16 O2, overall=42.90, db=42.90, METLIN ID=34905 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,4E,8Z,10E-dodecatetraenoic acid +1.2168571","Ionization mode":"+","Mass":"96.0579","Retention Time":"1.2168571","Score":"42.9","KEGG ID":"","MS1 Composite Spectrum":"(97.0653, 3129.2)(193.1233, 7112.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"2-methylbutanal oxime +5.7497144","Annotations":"2-methylbutanal oxime [ C5 H11 N O, overall=47.71, db=47.71, KEGG ID=C19491, METLIN ID=73185 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylbutanal oxime +5.7497144","Ionization mode":"+","Mass":"123.0683","Retention Time":"5.7497144","Score":"47.71","KEGG ID":"C19491","MS1 Composite Spectrum":"(124.0757, 8951.23)(125.0722, 3117.76)(126.0655, 1570.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyridylethanol +5.4207144","Annotations":"2-Pyridylethanol [ C7 H9 N O, overall=74.19, db=74.19, CAS ID=103-74-2, METLIN ID=1310 ]","CAS Number":"103-74-2","ChEBI ID":"","Compound Name":"2-Pyridylethanol +5.4207144","Ionization mode":"+","Mass":"123.0687","Retention Time":"5.4207144","Score":"74.19","KEGG ID":"","MS1 Composite Spectrum":"(124.0756, 17653.81)(125.0759, 2070.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyridylethanol +5.8159995","Annotations":"2-Pyridylethanol [ C7 H9 N O, overall=65.76, db=65.76, CAS ID=103-74-2, METLIN ID=1310 ]","CAS Number":"103-74-2","ChEBI ID":"","Compound Name":"2-Pyridylethanol +5.8159995","Ionization mode":"+","Mass":"123.0685","Retention Time":"5.8159995","Score":"65.76","KEGG ID":"","MS1 Composite Spectrum":"(124.0757, 14778.88)(125.076, 1844.94)(126.0664, 781.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-(N-Nitrosomethylamino)propionitrile","Annotations":"3-(N-Nitrosomethylamino)propionitrile [ C4 H7 N3 O, overall=98.31, db=98.31, 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":"113.0588","Retention Time":"4.180286","Score":"98.31","KEGG ID":"C19280","MS1 Composite Spectrum":"(136.048, 28904.71)(137.0523, 1706.86)(249.1083, 2162.5)(114.0661, 93361.27)(115.0696, 5325.54)(227.1254, 194267.81)(228.1282, 20840.44)(229.13, 2167.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N3 O","Frequency":"7","HMP ID":"","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=86.14, db=86.14, 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":"302.1478","Retention Time":"7.755286","Score":"86.14","KEGG ID":"C19417","MS1 Composite Spectrum":"(303.1552, 9141.65)(304.1592, 1690.56)(305.1625, 666.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.3784286","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=69.49, db=69.49, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.3784286","Ionization mode":"+","Mass":"406.2721","Retention Time":"1.3784286","Score":"69.49","KEGG ID":"","MS1 Composite Spectrum":"(429.2616, 3643.82)(407.2792, 7146.13)(408.2823, 2201.62)(409.2806, 1369.76)(424.3056, 5817.68)(425.3016, 1439.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"7","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=67.67, db=67.67, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid","Ionization mode":"+","Mass":"388.2611","Retention Time":"1.4652857","Score":"67.67","KEGG ID":"","MS1 Composite Spectrum":"(389.2681, 13507.23)(390.2739, 4771.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.8387144","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=99.56, db=99.56, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.8387144","Ionization mode":"+","Mass":"372.2665","Retention Time":"1.8387144","Score":"99.56","KEGG ID":"","MS1 Composite Spectrum":"(373.2738, 63793.62)(374.2771, 17238.55)(375.2809, 3171.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"304.1131@1.5714285","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"304.1131@1.5714285","Ionization mode":"+","Mass":"304.1131","Retention Time":"1.5714285","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(305.1204, 3595.5)(306.1338, 3010.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-Amino-?-pinene","Annotations":"3-Amino-?-pinene [ C10 H17 N, overall=84.08, db=84.08, CAS ID=, METLIN ID=44603 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Amino-?-pinene","Ionization mode":"+","Mass":"173.1165","Retention Time":"6.4651423","Score":"84.08","KEGG ID":"","MS1 Composite Spectrum":"(174.1239, 26075.84)(175.1342, 2749.03)(176.1288, 786.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxybiphenyl +4.5870004","Annotations":"3-Hydroxybiphenyl [ C12 H10 O, overall=81.32, db=81.32, CAS ID=580-51-8, KEGG ID=C14342, METLIN ID=69979 ]","CAS Number":"580-51-8","ChEBI ID":"","Compound Name":"3-Hydroxybiphenyl +4.5870004","Ionization mode":"+","Mass":"187.1009","Retention Time":"4.5870004","Score":"81.32","KEGG ID":"C14342","MS1 Composite Spectrum":"(188.1072, 19632.15)(189.1117, 3242.88)(205.1344, 919.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"428.7594@6.0831428","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"428.7594@6.0831428","Ionization mode":"+","Mass":"428.7594","Retention Time":"6.0831428","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(429.7676, 17170.68)(430.7692, 2730.64)(858.5259, 14191.89)(859.5291, 5510.91)(860.5326, 1737.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"464.7799@5.8475714","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"464.7799@5.8475714","Ionization mode":"+","Mass":"464.7799","Retention Time":"5.8475714","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(465.7872, 11757.29)(466.79, 1058.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"4-Guanidino-1-butanol +6.732857","Annotations":"4-Guanidino-1-butanol [ C5 H13 N3 O, overall=87.44, db=87.44, KEGG ID=C17146, METLIN ID=71589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Guanidino-1-butanol +6.732857","Ionization mode":"+","Mass":"131.1056","Retention Time":"6.732857","Score":"87.44","KEGG ID":"C17146","MS1 Composite Spectrum":"(154.0956, 1954.53)(132.113, 124231.16)(133.116, 8795.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N3 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"5?-Cyprinolsulfate","Annotations":"5?-Cyprinolsulfate [ C27 H48 O8 S, overall=79.95, db=79.95, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cyprinolsulfate","Ionization mode":"+","Mass":"549.3357","Retention Time":"5.0187144","Score":"79.95","KEGG ID":"C05468","MS1 Composite Spectrum":"(550.343, 11833.73)(551.347, 3345.42)(552.35, 1107.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O8 S","Frequency":"7","HMP ID":"","LMP ID":"LMST05020004"},{"Metabolite":"583.8508@6.6655707","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"583.8508@6.6655707","Ionization mode":"+","Mass":"583.8508","Retention Time":"6.6655707","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(584.8582, 28019.18)(585.8607, 2076.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"5-Azacytidine","Annotations":"5-Azacytidine [ C8 H12 N4 O5, overall=43.83, db=43.83, CAS ID=320-67-2, METLIN ID=44066 ]","CAS Number":"320-67-2","ChEBI ID":"","Compound Name":"5-Azacytidine","Ionization mode":"+","Mass":"261.1038","Retention Time":"1.8094286","Score":"43.83","KEGG ID":"","MS1 Composite Spectrum":"(262.1114, 4554.69)(263.1147, 1140.88)(264.12, 768.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"655.219@1.0305713","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"655.219@1.0305713","Ionization mode":"+","Mass":"655.219","Retention Time":"1.0305713","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(656.2263, 3480.02)(657.2262, 2660.2)(658.2241, 2070.4)(659.2222, 724.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=57.03, db=57.03, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid","Ionization mode":"+","Mass":"505.2708","Retention Time":"1.7782857","Score":"57.03","KEGG ID":"","MS1 Composite Spectrum":"(506.2791, 3038.44)(507.2852, 999.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"7","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"8-Hydroxy-7-methylguanine","Annotations":"8-Hydroxy-7-methylguanine [ C6 H7 N5 O2, overall=67.45, db=67.45, 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":"181.0615","Retention Time":"2.9688573","Score":"67.45","KEGG ID":"","MS1 Composite Spectrum":"(182.0682, 11434.97)(183.0757, 1344.92)(184.0614, 624.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N5 O2","Frequency":"7","HMP ID":"HMDB06037","LMP ID":""},{"Metabolite":"8-Hydroxyapigenin 8-(6''-E-p-coumaroylglucoside)","Annotations":"8-Hydroxyapigenin 8-(6''-E-p-coumaroylglucoside) [ C30 H26 O13, overall=17.10, db=17.10, Lipid ID=LMPK12111353, METLIN ID=49777 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Hydroxyapigenin 8-(6''-E-p-coumaroylglucoside)","Ionization mode":"+","Mass":"594.1326","Retention Time":"1.0318571","Score":"17.1","KEGG ID":"","MS1 Composite Spectrum":"(595.1395, 3532.24)(596.1401, 2300.6)(597.1381, 2033.86)(612.1661, 28749.14)(613.1663, 16170.65)(614.1638, 11897.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H26 O13","Frequency":"7","HMP ID":"","LMP ID":"LMPK12111353"},{"Metabolite":"8-Isoquinoline methanamine","Annotations":"8-Isoquinoline methanamine [ C11 H11 N, overall=39.96, db=39.96, METLIN ID=45036 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Isoquinoline methanamine","Ionization mode":"+","Mass":"157.0917","Retention Time":"1.6639998","Score":"39.96","KEGG ID":"","MS1 Composite Spectrum":"(337.1758, 1823.15)(158.099, 8877.73)(159.1092, 1316.78)(315.1857, 648.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"8-methylcaffeine +6.0638576","Annotations":"8-methylcaffeine [ C9 H12 N4 O2, overall=80.81, db=80.81, CAS ID=832-66-6, METLIN ID=84980 ]","CAS Number":"832-66-6","ChEBI ID":"","Compound Name":"8-methylcaffeine +6.0638576","Ionization mode":"+","Mass":"230.0767","Retention Time":"6.0638576","Score":"80.81","KEGG ID":"","MS1 Composite Spectrum":"(231.084, 11794.27)(232.0872, 1354.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N4 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"981.2629@1.0152857","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"981.2629@1.0152857","Ionization mode":"+","Mass":"981.2629","Retention Time":"1.0152857","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(982.2702, 5149.4)(983.2657, 3808.64)(984.2515, 4255.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Pro","Annotations":"Ala Pro [ C8 H14 N2 O3, overall=81.69, db=81.69, METLIN ID=23860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Pro","Ionization mode":"+","Mass":"186.1005","Retention Time":"6.2761426","Score":"81.69","KEGG ID":"","MS1 Composite Spectrum":"(187.1078, 10958.0)(188.1127, 1126.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Anthranilic acid","Annotations":"Anthranilic acid [ C7 H7 N O2, overall=90.21, db=90.21, 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":"154.0744","Retention Time":"1.7244285","Score":"90.21","KEGG ID":"C00108","MS1 Composite Spectrum":"(155.0816, 55975.2)(156.0862, 4227.12)(157.0956, 1337.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Arbutin","Annotations":"Arbutin [ C12 H16 O7, overall=66.15, db=66.15, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ]","CAS Number":"497-76-7","ChEBI ID":"","Compound Name":"Arbutin","Ionization mode":"+","Mass":"272.0902","Retention Time":"1.6527141","Score":"66.15","KEGG ID":"C06186","MS1 Composite Spectrum":"(295.0788, 1099.71)(273.096, 3789.72)(274.1035, 779.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Bellendine","Annotations":"Bellendine [ C12 H15 N O2, overall=60.50, db=60.50, CAS ID=32152-73-1, KEGG ID=C10846, METLIN ID=68626 ]","CAS Number":"32152-73-1","ChEBI ID":"","Compound Name":"Bellendine","Ionization mode":"+","Mass":"205.1133","Retention Time":"5.6765714","Score":"60.5","KEGG ID":"C10846","MS1 Composite Spectrum":"(228.1022, 3261.16)(206.1183, 3381.22)(207.1191, 857.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +6.438714","Annotations":"Bestatin [ C16 H24 N2 O4, overall=91.44, db=91.44, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +6.438714","Ionization mode":"+","Mass":"308.1737","Retention Time":"6.438714","Score":"91.44","KEGG ID":"C00732","MS1 Composite Spectrum":"(309.1808, 18046.85)(310.1847, 3180.81)(311.1909, 1068.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=82.64, db=82.64, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl","Ionization mode":"+","Mass":"226.1207","Retention Time":"1.2960001","Score":"82.64","KEGG ID":"C19142","MS1 Composite Spectrum":"(249.1112, 2080.3)(227.1283, 13313.59)(228.1307, 1405.82)(244.155, 4225.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H13 N O5","Annotations":"[ C11 H13 N O5, overall=40.99, db=0.00, mfg=81.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H13 N O5","Ionization mode":"+","Mass":"239.0797","Retention Time":"6.5695715","Score":"40.99","KEGG ID":"","MS1 Composite Spectrum":"(262.0695, 2544.55)(240.087, 20925.1)(241.091, 3295.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H13 O2 S2","Annotations":"[ C11 H13 O2 S2, overall=46.96, db=0.00, mfg=93.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H13 O2 S2","Ionization mode":"+","Mass":"241.0353","Retention Time":"6.238143","Score":"46.96","KEGG ID":"","MS1 Composite Spectrum":"(264.0239, 1873.55)(242.0426, 17196.51)(243.0464, 2147.13)(244.0424, 1455.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 O2 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H20 N2 O4","Annotations":"[ C11 H20 N2 O4, overall=49.58, db=0.00, mfg=99.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H20 N2 O4","Ionization mode":"+","Mass":"244.1427","Retention Time":"7.7924285","Score":"49.58","KEGG ID":"","MS1 Composite Spectrum":"(267.1319, 590.51)(245.15, 202937.61)(246.1531, 27108.79)(247.1556, 3691.32)(248.1663, 130.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H22 N2 O2 +2.026","Annotations":"[ C11 H22 N2 O2, overall=37.28, db=0.00, mfg=74.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H22 N2 O2 +2.026","Ionization mode":"+","Mass":"214.1684","Retention Time":"2.026","Score":"37.28","KEGG ID":"","MS1 Composite Spectrum":"(215.176, 5851.94)(216.1781, 1156.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H23 N O6","Annotations":"[ C15 H23 N O6, overall=41.38, db=0.00, mfg=82.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H23 N O6","Ionization mode":"+","Mass":"313.1526","Retention Time":"1.4104286","Score":"41.38","KEGG ID":"","MS1 Composite Spectrum":"(336.1419, 673.94)(314.1601, 12925.93)(315.1645, 2379.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H27 N O2","Annotations":"[ C15 H27 N O2, overall=19.91, db=0.00, mfg=39.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H27 N O2","Ionization mode":"+","Mass":"253.2056","Retention Time":"1.1477144","Score":"19.91","KEGG ID":"","MS1 Composite Spectrum":"(276.1949, 3254.75)(254.2129, 13303.81)(255.2152, 4632.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H33 N6 O6","Annotations":"[ C15 H33 N6 O6, overall=36.84, db=0.00, mfg=73.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H33 N6 O6","Ionization mode":"+","Mass":"393.247","Retention Time":"5.813857","Score":"36.84","KEGG ID":"","MS1 Composite Spectrum":"(394.2544, 74171.66)(395.2573, 8876.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H33 N6 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H14 N O21","Annotations":"[ C16 H14 N O21, overall=37.79, db=0.00, mfg=75.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H14 N O21","Ionization mode":"+","Mass":"556.0047","Retention Time":"7.8654284","Score":"37.79","KEGG ID":"","MS1 Composite Spectrum":"(557.0118, 13701.78)(558.0152, 2374.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N O21","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H18 N9","Annotations":"[ C16 H18 N9, overall=39.64, db=0.00, mfg=79.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H18 N9","Ionization mode":"+","Mass":"336.1682","Retention Time":"2.0615716","Score":"39.64","KEGG ID":"","MS1 Composite Spectrum":"(359.1576, 606.27)(337.1758, 5308.05)(338.1799, 1318.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N9","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H18 N6","Annotations":"[ C17 H18 N6, overall=33.93, db=0.00, mfg=67.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H18 N6","Ionization mode":"+","Mass":"306.1583","Retention Time":"3.178","Score":"33.93","KEGG ID":"","MS1 Composite Spectrum":"(329.1511, 775.94)(307.1656, 4373.41)(308.1686, 1380.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 N6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H22 N O","Annotations":"[ C17 H22 N O, overall=30.97, db=0.00, mfg=61.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H22 N O","Ionization mode":"+","Mass":"256.1685","Retention Time":"1.3817145","Score":"30.97","KEGG ID":"","MS1 Composite Spectrum":"(535.3252, 1096.53)(257.1749, 2456.8)(274.201, 843.86)(513.3441, 4818.26)(514.3547, 1987.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H43 N7 O3","Annotations":"[ C17 H43 N7 O3, overall=45.26, db=0.00, mfg=90.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H43 N7 O3","Ionization mode":"+","Mass":"393.3428","Retention Time":"1.1991427","Score":"45.26","KEGG ID":"","MS1 Composite Spectrum":"(394.3505, 7223.79)(395.3533, 1425.75)(396.3524, 530.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H43 N7 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H29 N O2","Annotations":"[ C18 H29 N O2, overall=20.76, db=0.00, mfg=41.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H29 N O2","Ionization mode":"+","Mass":"291.2224","Retention Time":"1.2467144","Score":"20.76","KEGG ID":"","MS1 Composite Spectrum":"(292.2278, 2571.66)(293.2361, 940.21)(309.2581, 4459.4)(310.2601, 1802.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H29 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H41 N8 S2","Annotations":"[ C19 H41 N8 S2, overall=44.07, db=0.00, mfg=88.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H41 N8 S2","Ionization mode":"+","Mass":"445.2882","Retention Time":"3.158857","Score":"44.07","KEGG ID":"","MS1 Composite Spectrum":"(446.2961, 5142.36)(447.2996, 1283.19)(448.3023, 549.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H41 N8 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H42 O4","Annotations":"[ C20 H42 O4, overall=39.76, db=0.00, mfg=79.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H42 O4","Ionization mode":"+","Mass":"346.3079","Retention Time":"1.1470001","Score":"39.76","KEGG ID":"","MS1 Composite Spectrum":"(347.3149, 2307.05)(364.3418, 6048.83)(365.3459, 1641.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H42 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H39 N15 O2","Annotations":"[ C21 H39 N15 O2, overall=39.50, db=0.00, mfg=79.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H39 N15 O2","Ionization mode":"+","Mass":"533.3407","Retention Time":"3.8348572","Score":"39.5","KEGG ID":"","MS1 Composite Spectrum":"(534.348, 5803.31)(535.3527, 1533.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 N15 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H41 N5","Annotations":"[ C21 H41 N5, overall=34.65, db=0.00, mfg=69.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H41 N5","Ionization mode":"+","Mass":"363.3347","Retention Time":"1.143857","Score":"34.65","KEGG ID":"","MS1 Composite Spectrum":"(386.3282, 1449.91)(364.3419, 3359.01)(365.347, 1083.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 N5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H45 N8 O3","Annotations":"[ C22 H45 N8 O3, overall=40.63, db=0.00, mfg=81.25 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H45 N8 O3","Ionization mode":"+","Mass":"469.3612","Retention Time":"1.5897143","Score":"40.63","KEGG ID":"","MS1 Composite Spectrum":"(470.3685, 4127.15)(471.3704, 1189.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H45 N8 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H42 Cl N2","Annotations":"[ C23 H42 Cl N2, overall=29.30, db=0.00, mfg=58.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H42 Cl N2","Ionization mode":"+","Mass":"381.3036","Retention Time":"1.0765715","Score":"29.3","KEGG ID":"","MS1 Composite Spectrum":"(404.2949, 958.61)(785.5911, 974.99)(382.3109, 2635.31)(383.3195, 958.59)(384.312, 810.16)(399.3352, 730.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H42 Cl N2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H43 N8","Annotations":"[ C23 H43 N8, overall=35.82, db=0.00, mfg=71.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H43 N8","Ionization mode":"+","Mass":"431.3567","Retention Time":"1.080143","Score":"35.82","KEGG ID":"","MS1 Composite Spectrum":"(432.3673, 3634.77)(433.3711, 1333.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H43 N8","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H47 N8 O2","Annotations":"[ C23 H47 N8 O2, overall=41.35, db=0.00, mfg=82.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H47 N8 O2","Ionization mode":"+","Mass":"467.3821","Retention Time":"1.4089998","Score":"41.35","KEGG ID":"","MS1 Composite Spectrum":"(468.3893, 8835.88)(469.3925, 2284.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H47 N8 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H35","Annotations":"[ C24 H35, overall=24.20, db=0.00, mfg=48.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H35","Ionization mode":"+","Mass":"323.271","Retention Time":"1.1731428","Score":"24.2","KEGG ID":"","MS1 Composite Spectrum":"(346.2597, 1873.78)(324.2805, 6409.55)(325.2783, 2375.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H47 N O +1.1307143","Annotations":"[ C24 H47 N O, overall=32.24, db=0.00, mfg=64.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H47 N O +1.1307143","Ionization mode":"+","Mass":"365.3653","Retention Time":"1.1307143","Score":"32.24","KEGG ID":"","MS1 Composite Spectrum":"(366.3725, 5860.26)(367.3765, 2468.38)(383.3995, 1406.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H47 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H45 N12","Annotations":"[ C25 H45 N12, overall=33.80, db=0.00, mfg=67.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H45 N12","Ionization mode":"+","Mass":"513.3874","Retention Time":"1.7377142","Score":"33.8","KEGG ID":"","MS1 Composite Spectrum":"(514.3944, 2764.02)(515.4016, 1043.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N12","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H51 N8 O3","Annotations":"[ C25 H51 N8 O3, overall=39.17, db=0.00, mfg=78.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H51 N8 O3","Ionization mode":"+","Mass":"511.4082","Retention Time":"1.5367143","Score":"39.17","KEGG ID":"","MS1 Composite Spectrum":"(512.4152, 7189.34)(513.418, 2439.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H51 N8 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H2 N2 O27 S2 +5.7047143","Annotations":"[ C26 H2 N2 O27 S2, overall=33.53, db=0.00, mfg=67.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H2 N2 O27 S2 +5.7047143","Ionization mode":"+","Mass":"837.8305","Retention Time":"5.7047143","Score":"33.53","KEGG ID":"","MS1 Composite Spectrum":"(838.8382, 8530.6)(839.8408, 1442.29)(840.8449, 548.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H2 N2 O27 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H59 N S2","Annotations":"[ C30 H59 N S2, overall=35.30, db=0.00, mfg=70.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H59 N S2","Ionization mode":"+","Mass":"497.4072","Retention Time":"1.0564287","Score":"35.3","KEGG ID":"","MS1 Composite Spectrum":"(498.4152, 2410.19)(499.4194, 891.38)(500.4291, 613.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H59 N S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H52 N S2","Annotations":"[ C35 H52 N S2, overall=39.15, db=0.00, mfg=78.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H52 N S2","Ionization mode":"+","Mass":"550.3519","Retention Time":"1.3311428","Score":"39.15","KEGG ID":"","MS1 Composite Spectrum":"(551.3615, 2985.77)(552.3636, 1643.11)(553.3588, 622.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H52 N S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C35 O25 S","Annotations":"[ C35 O25 S, overall=29.62, db=0.00, mfg=59.25 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 O25 S","Ionization mode":"+","Mass":"851.8456","Retention Time":"5.6948576","Score":"29.62","KEGG ID":"","MS1 Composite Spectrum":"(852.853, 3377.16)(853.8534, 944.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 O25 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H33 N15 O S3","Annotations":"[ C40 H33 N15 O S3, overall=43.53, db=0.00, mfg=87.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H33 N15 O S3","Ionization mode":"+","Mass":"835.2153","Retention Time":"1.016","Score":"43.53","KEGG ID":"","MS1 Composite Spectrum":"(836.2214, 7346.03)(837.216, 4037.91)(838.2127, 2609.45)(839.2086, 1082.38)(853.2503, 25543.12)(854.2482, 13496.01)(855.2471, 5581.75)(856.2445, 2277.96)(857.2308, 701.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H33 N15 O S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H63 N5","Annotations":"[ C41 H63 N5, overall=38.07, db=0.00, mfg=76.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H63 N5","Ionization mode":"+","Mass":"625.5097","Retention Time":"1.1245714","Score":"38.07","KEGG ID":"","MS1 Composite Spectrum":"(626.5164, 2869.5)(627.5202, 1510.05)(628.509, 628.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H63 N5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H77 N11 O","Annotations":"[ C41 H77 N11 O, overall=33.47, db=0.00, mfg=66.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H77 N11 O","Ionization mode":"+","Mass":"739.6327","Retention Time":"1.0220001","Score":"33.47","KEGG ID":"","MS1 Composite Spectrum":"(740.64, 3919.73)(741.6412, 1884.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H77 N11 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H72 N7 O3","Annotations":"[ C47 H72 N7 O3, overall=30.49, db=0.00, mfg=60.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H72 N7 O3","Ionization mode":"+","Mass":"782.5697","Retention Time":"1.335","Score":"30.49","KEGG ID":"","MS1 Composite Spectrum":"(805.5618, 611.86)(783.5772, 3060.25)(784.5803, 2153.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H72 N7 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H20 Cl N7 O","Annotations":"[ C48 H20 Cl N7 O, overall=44.09, db=0.00, mfg=88.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H20 Cl N7 O","Ionization mode":"+","Mass":"745.143","Retention Time":"1.0208571","Score":"44.09","KEGG ID":"","MS1 Composite Spectrum":"(746.1503, 9740.4)(747.1512, 6701.4)(748.1486, 5600.98)(749.1505, 2531.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H20 Cl N7 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 O","Annotations":"[ C5 H6 O, overall=37.40, db=0.00, mfg=74.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 O","Ionization mode":"+","Mass":"82.0417","Retention Time":"6.3962855","Score":"37.4","KEGG ID":"","MS1 Composite Spectrum":"(83.0492, 6433.72)(84.0516, 738.89)(100.0755, 125432.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H10","Annotations":"[ C6 H10, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H10","Ionization mode":"+","Mass":"82.0793","Retention Time":"1.1454285","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(105.0698, 2644.41)(83.0856, 6659.65)(165.165, 760.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 N O6 S","Annotations":"[ C8 H2 N O6 S, overall=37.33, db=0.00, mfg=74.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 N O6 S","Ionization mode":"+","Mass":"239.9599","Retention Time":"5.692143","Score":"37.33","KEGG ID":"","MS1 Composite Spectrum":"(240.9672, 10013.74)(241.971, 732.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 N O6 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H18 N2","Annotations":"[ C9 H18 N2, overall=20.57, db=0.00, mfg=41.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H18 N2","Ionization mode":"+","Mass":"154.1467","Retention Time":"4.4927144","Score":"20.57","KEGG ID":"","MS1 Composite Spectrum":"(155.154, 9019.72)(156.15, 2217.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Clofibrate","Annotations":"Clofibrate [ C12 H15 Cl O3, overall=57.46, db=57.46, CAS ID=637-07-0, KEGG ID=C06916, METLIN ID=1870 ]","CAS Number":"637-07-0","ChEBI ID":"","Compound Name":"Clofibrate","Ionization mode":"+","Mass":"259.0964","Retention Time":"2.0877142","Score":"57.46","KEGG ID":"C06916","MS1 Composite Spectrum":"(260.1055, 2045.52)(261.1009, 807.05)(262.1046, 583.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 Cl O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Coprine","Annotations":"Coprine [ C8 H14 N2 O4, overall=47.22, db=47.22, CAS ID=58919-61-2, KEGG ID=C08271, METLIN ID=66878 ]","CAS Number":"58919-61-2","ChEBI ID":"","Compound Name":"Coprine","Ionization mode":"+","Mass":"202.0928","Retention Time":"6.0664287","Score":"47.22","KEGG ID":"C08271","MS1 Composite Spectrum":"(225.0863, 1037.75)(203.1006, 9880.57)(204.1013, 1715.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Cytosine","Annotations":"Cytosine [ C4 H5 N3 O, overall=81.31, db=81.31, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ]","CAS Number":"71-30-7","ChEBI ID":"","Compound Name":"Cytosine","Ionization mode":"+","Mass":"111.0433","Retention Time":"4.120143","Score":"81.31","KEGG ID":"C00380","MS1 Composite Spectrum":"(134.032, 1262.3)(112.0506, 56897.41)(113.0568, 2535.79)(129.0759, 1928.37)(223.0959, 729.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N3 O","Frequency":"7","HMP ID":"HMDB00630","LMP ID":""},{"Metabolite":"Desmethyl fluvoxamine","Annotations":"Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=60.22, db=60.22, CAS ID=192876-02-1, METLIN ID=85030 ]","CAS Number":"192876-02-1","ChEBI ID":"","Compound Name":"Desmethyl fluvoxamine","Ionization mode":"+","Mass":"304.1428","Retention Time":"1.5587142","Score":"60.22","KEGG ID":"","MS1 Composite Spectrum":"(327.1316, 1717.7)(305.1499, 11703.42)(306.1516, 1463.68)(307.1588, 891.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 F3 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=96.34, db=96.34, 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":"469.2577","Retention Time":"1.4694287","Score":"96.34","KEGG ID":"C13441","MS1 Composite Spectrum":"(470.265, 14976.49)(471.2687, 4594.54)(472.2726, 1272.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Dioxacarb +1.3212858","Annotations":"Dioxacarb [ C11 H13 N O4, overall=85.55, db=85.55, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb +1.3212858","Ionization mode":"+","Mass":"223.085","Retention Time":"1.3212858","Score":"85.55","KEGG ID":"C18953","MS1 Composite Spectrum":"(246.0747, 3378.47)(224.0922, 42637.8)(225.0959, 5172.26)(241.1173, 1887.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Erythroxanthin","Annotations":"Erythroxanthin [ C40 H54 O4, overall=63.89, db=63.89, Lipid ID=LMPR01070146, METLIN ID=41401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erythroxanthin","Ionization mode":"+","Mass":"620.386","Retention Time":"6.951","Score":"63.89","KEGG ID":"","MS1 Composite Spectrum":"(621.394, 1997.81)(622.3952, 804.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H54 O4","Frequency":"7","HMP ID":"","LMP ID":"LMPR01070146"},{"Metabolite":"Ethyl isobutyl ketone","Annotations":"Ethyl isobutyl ketone [ C7 H14 O, overall=86.93, db=86.93, 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":"131.1309","Retention Time":"6.3334284","Score":"86.93","KEGG ID":"","MS1 Composite Spectrum":"(132.1381, 11932.49)(133.1412, 1150.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O","Frequency":"7","HMP ID":"HMDB05841","LMP ID":""},{"Metabolite":"Evasterioside C","Annotations":"Evasterioside C [ C31 H52 O12 S, overall=54.93, db=54.93, Lipid ID=LMST05050008, METLIN ID=84928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Evasterioside C","Ionization mode":"+","Mass":"648.3153","Retention Time":"3.5912857","Score":"54.93","KEGG ID":"","MS1 Composite Spectrum":"(649.3226, 10188.21)(650.3262, 4098.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H52 O12 S","Frequency":"7","HMP ID":"","LMP ID":"LMST05050008"},{"Metabolite":"Grayanotoxin I","Annotations":"Grayanotoxin I [ C22 H36 O7, overall=44.86, db=44.86, 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":"429.2713","Retention Time":"1.4189999","Score":"44.86","KEGG ID":"C09103","MS1 Composite Spectrum":"(430.2796, 2619.88)(431.2786, 1341.89)(432.2809, 932.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Harzianopyridone","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=97.05, db=97.05, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone","Ionization mode":"+","Mass":"298.1529","Retention Time":"7.433857","Score":"97.05","KEGG ID":"C10150","MS1 Composite Spectrum":"(299.1602, 16897.13)(300.1635, 2563.04)(301.1658, 829.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Hecogenin Acetate","Annotations":"Hecogenin Acetate [ C29 H44 O5, overall=69.95, db=69.95, CAS ID=915-35-5, METLIN ID=43700 ]","CAS Number":"915-35-5","ChEBI ID":"","Compound Name":"Hecogenin Acetate","Ionization mode":"+","Mass":"489.3453","Retention Time":"1.8149999","Score":"69.95","KEGG ID":"","MS1 Composite Spectrum":"(490.3521, 4678.55)(491.357, 1865.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"hexadeca-7,11-dien-1-ol","Annotations":"hexadeca-7,11-dien-1-ol [ C16 H30 O, overall=73.67, db=73.67, Lipid ID=LMFA05000023, METLIN ID=75249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"hexadeca-7,11-dien-1-ol","Ionization mode":"+","Mass":"238.2296","Retention Time":"1.1124285","Score":"73.67","KEGG ID":"","MS1 Composite Spectrum":"(261.2213, 3094.57)(239.2362, 1414.9)(256.2633, 10974.69)(257.2637, 2415.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O","Frequency":"7","HMP ID":"","LMP ID":"LMFA05000023"},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=74.25, db=74.25, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol","Ionization mode":"+","Mass":"227.1164","Retention Time":"1.434","Score":"74.25","KEGG ID":"","MS1 Composite Spectrum":"(250.1086, 930.09)(228.1238, 18124.55)(229.129, 2891.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Iprovalicarb","Annotations":"Iprovalicarb [ C18 H28 N2 O3, overall=85.65, db=85.65, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ]","CAS Number":"140923-17-7","ChEBI ID":"","Compound Name":"Iprovalicarb","Ionization mode":"+","Mass":"320.2102","Retention Time":"1.3689998","Score":"85.65","KEGG ID":"C18866","MS1 Composite Spectrum":"(321.2177, 6312.93)(322.2177, 1371.53)(323.2226, 490.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Isopropenylacetic acid +1.1948572","Annotations":"Isopropenylacetic acid [ C5 H8 O2, overall=50.56, db=50.56, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopropenylacetic acid +1.1948572","Ionization mode":"+","Mass":"100.052","Retention Time":"1.1948572","Score":"50.56","KEGG ID":"","MS1 Composite Spectrum":"(223.0971, 573.05)(101.06, 3997.66)(102.0563, 717.86)(201.1104, 2364.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2","Frequency":"7","HMP ID":"","LMP ID":"LMFA01020110"},{"Metabolite":"L-Adrenaline +3.0802858","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=80.91, db=80.91, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +3.0802858","Ionization mode":"+","Mass":"183.0903","Retention Time":"3.0802858","Score":"80.91","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.0973, 13900.01)(185.101, 1982.83)(367.1845, 659.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine +6.6338573","Annotations":"L-Alanine [ C3 H7 N O2, overall=80.78, db=80.78, CAS ID=56-41-7, KEGG ID=C00041, METLIN ID=11, HMP ID=HMDB00161 ]","CAS Number":"56-41-7","ChEBI ID":"","Compound Name":"L-Alanine +6.6338573","Ionization mode":"+","Mass":"89.0477","Retention Time":"6.6338573","Score":"80.78","KEGG ID":"C00041","MS1 Composite Spectrum":"(90.055, 14886.77)(91.0572, 1193.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 N O2","Frequency":"7","HMP ID":"HMDB00161","LMP ID":""},{"Metabolite":"Lentiginosine","Annotations":"Lentiginosine [ C8 H15 N O2, overall=99.12, db=99.12, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine","Ionization mode":"+","Mass":"157.1103","Retention Time":"1.5527143","Score":"99.12","KEGG ID":"C10155","MS1 Composite Spectrum":"(158.1179, 158960.94)(159.1211, 13704.72)(160.1233, 1625.36)(315.2281, 9501.57)(316.2312, 2160.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Lentiginosine +1.7634287","Annotations":"Lentiginosine [ C8 H15 N O2, overall=98.55, db=98.55, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +1.7634287","Ionization mode":"+","Mass":"157.1104","Retention Time":"1.7634287","Score":"98.55","KEGG ID":"C10155","MS1 Composite Spectrum":"(158.1178, 61238.82)(159.1211, 5535.9)(160.1232, 1452.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"lithocholic acid sulfate +6.186286","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=50.45, db=50.45, 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 +6.186286","Ionization mode":"+","Mass":"473.2835","Retention Time":"6.186286","Score":"50.45","KEGG ID":"","MS1 Composite Spectrum":"(474.2908, 8052.26)(475.2946, 1374.52)(476.3047, 935.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"7","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"L-Lysine","Annotations":"L-Lysine [ C6 H14 N2 O2, overall=69.95, db=69.95, 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":"146.1055","Retention Time":"8.909429","Score":"69.95","KEGG ID":"C00047","MS1 Composite Spectrum":"(147.1129, 10879.9)(148.108, 1262.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O2","Frequency":"7","HMP ID":"HMDB00182","LMP ID":""},{"Metabolite":"methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate","Annotations":"methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate [ C19 H32 O8, overall=47.50, db=47.50, Lipid ID=LMFA01040052, METLIN ID=74477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate","Ionization mode":"+","Mass":"388.2093","Retention Time":"1.507","Score":"47.5","KEGG ID":"","MS1 Composite Spectrum":"(411.1983, 1197.34)(389.2172, 2262.51)(406.2442, 1370.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 O8","Frequency":"7","HMP ID":"","LMP ID":"LMFA01040052"},{"Metabolite":"Methyldopate +7.0251427","Annotations":"Methyldopate [ C12 H17 N O4, overall=70.93, db=70.93, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +7.0251427","Ionization mode":"+","Mass":"239.1169","Retention Time":"7.0251427","Score":"70.93","KEGG ID":"","MS1 Composite Spectrum":"(240.1237, 5878.01)(241.1275, 1281.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopexamine sulfate","Annotations":"Methyldopexamine sulfate [ C23 H34 N2 O5 S, overall=72.68, db=72.68, CAS ID=, METLIN ID=2392 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopexamine sulfate","Ionization mode":"+","Mass":"467.242","Retention Time":"1.411143","Score":"72.68","KEGG ID":"","MS1 Composite Spectrum":"(468.2493, 25142.91)(469.2528, 8017.82)(470.2554, 1930.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 N2 O5 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Mexacarbate","Annotations":"Mexacarbate [ C12 H18 N2 O2, overall=63.67, db=63.67, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ]","CAS Number":"315-18-4","ChEBI ID":"","Compound Name":"Mexacarbate","Ionization mode":"+","Mass":"222.1371","Retention Time":"6.3154287","Score":"63.67","KEGG ID":"C18952","MS1 Composite Spectrum":"(223.1443, 5312.83)(224.1445, 1255.46)(225.1475, 717.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N(6)-Methyllysine","Annotations":"N(6)-Methyllysine [ C7 H16 N2 O2, overall=99.73, db=99.73, 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":"160.1212","Retention Time":"6.7585716","Score":"99.73","KEGG ID":"C02728","MS1 Composite Spectrum":"(161.1285, 186412.42)(162.1316, 17097.12)(163.1322, 1906.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O2","Frequency":"7","HMP ID":"HMDB02038","LMP ID":""},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine","Annotations":"N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=62.20, db=62.20, 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":"218.1275","Retention Time":"6.5020003","Score":"62.2","KEGG ID":"C04020","MS1 Composite Spectrum":"(241.1162, 1869.15)(219.1355, 8165.92)(220.1406, 1268.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=99.55, db=99.55, 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":"127.0998","Retention Time":"6.082286","Score":"99.55","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.1069, 48414.52)(129.1086, 4343.07)(130.1196, 655.42)(145.1337, 530303.6)(146.1369, 43008.45)(147.1391, 3278.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide +6.3184285","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=99.82, db=99.82, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide +6.3184285","Ionization mode":"+","Mass":"127.0997","Retention Time":"6.3184285","Score":"99.82","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.107, 147000.33)(129.1098, 11007.23)(130.1103, 1286.1)(145.1336, 764515.0)(146.1367, 62001.04)(147.1389, 4256.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-methyl-Gabapentin","Annotations":"N-methyl-Gabapentin [ C10 H19 N O2, overall=73.64, db=73.64, CAS ID=102937-74-6, METLIN ID=2992 ]","CAS Number":"102937-74-6","ChEBI ID":"","Compound Name":"N-methyl-Gabapentin","Ionization mode":"+","Mass":"185.1419","Retention Time":"1.2814286","Score":"73.64","KEGG ID":"","MS1 Composite Spectrum":"(208.1343, 1055.0)(186.1491, 9053.8)(187.1513, 1700.71)(203.1784, 1195.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"N-oleoyl phenylalanine","Annotations":"N-oleoyl phenylalanine [ C27 H43 N O3, overall=79.95, db=79.95, Lipid ID=LMFA08020092, METLIN ID=75474 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl phenylalanine","Ionization mode":"+","Mass":"429.3234","Retention Time":"4.794857","Score":"79.95","KEGG ID":"","MS1 Composite Spectrum":"(430.3307, 5862.44)(431.334, 1714.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O3","Frequency":"7","HMP ID":"","LMP ID":"LMFA08020092"},{"Metabolite":"Noruron","Annotations":"Noruron [ C13 H22 N2 O, overall=79.27, db=79.27, CAS ID=18530-56-8, KEGG ID=C19111, METLIN ID=72853 ]","CAS Number":"18530-56-8","ChEBI ID":"","Compound Name":"Noruron","Ionization mode":"+","Mass":"244.1537","Retention Time":"6.9855714","Score":"79.27","KEGG ID":"C19111","MS1 Composite Spectrum":"(245.161, 18256.36)(246.1647, 2745.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N2 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"O-propanoyl-carnitine","Annotations":"O-propanoyl-carnitine [ C10 H20 N O4, overall=79.37, db=79.37, KEGG ID=C03017, METLIN ID=36668 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-propanoyl-carnitine","Ionization mode":"+","Mass":"217.1317","Retention Time":"6.675857","Score":"79.37","KEGG ID":"C03017","MS1 Composite Spectrum":"(240.1243, 2137.5)(218.1389, 7969.6)(219.1442, 1085.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Otonecine +2.363857","Annotations":"Otonecine [ C9 H15 N O3, overall=84.32, db=84.32, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine +2.363857","Ionization mode":"+","Mass":"185.1054","Retention Time":"2.363857","Score":"84.32","KEGG ID":"C10356","MS1 Composite Spectrum":"(186.1127, 12865.71)(187.1162, 1707.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Palmitoyl dopamine","Annotations":"Palmitoyl dopamine [ C24 H41 N O3, overall=79.12, db=79.12, CAS ID=136181-87-8, METLIN ID=43427 ]","CAS Number":"136181-87-8","ChEBI ID":"","Compound Name":"Palmitoyl dopamine","Ionization mode":"+","Mass":"391.3088","Retention Time":"1.0924286","Score":"79.12","KEGG ID":"","MS1 Composite Spectrum":"(392.3159, 11300.21)(393.3182, 2468.65)(394.3085, 804.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"PE(16:1(9Z)/0:0)","Annotations":"PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=70.37, db=70.37, Lipid ID=LMGP02050010, METLIN ID=77676 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:1(9Z)/0:0)","Ionization mode":"+","Mass":"451.2702","Retention Time":"5.9911423","Score":"70.37","KEGG ID":"","MS1 Composite Spectrum":"(452.2775, 6512.13)(453.2806, 889.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 N O7 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP02050010"},{"Metabolite":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.655143","Annotations":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H70 N O8 P, overall=65.41, db=65.41, 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)) +7.655143","Ionization mode":"+","Mass":"781.4673","Retention Time":"7.655143","Score":"65.41","KEGG ID":"C00350","MS1 Composite Spectrum":"(782.4746, 5359.61)(783.4784, 2138.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H70 N O8 P","Frequency":"7","HMP ID":"HMDB09393","LMP ID":""},{"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=92.81, db=92.81, 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":"769.4665","Retention Time":"5.7965713","Score":"92.81","KEGG ID":"","MS1 Composite Spectrum":"(770.474, 40183.78)(771.4772, 15249.62)(772.48, 4266.92)(773.4842, 687.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H70 N O8 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP02010972"},{"Metabolite":"PE(9:0/9:0)[U] +6.2961426","Annotations":"PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=73.27, db=73.27, Lipid ID=LMGP02010285, METLIN ID=40682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(9:0/9:0)[U] +6.2961426","Ionization mode":"+","Mass":"495.2969","Retention Time":"6.2961426","Score":"73.27","KEGG ID":"","MS1 Composite Spectrum":"(496.3041, 15888.57)(497.307, 2806.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O8 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP02010285"},{"Metabolite":"Pentacarboxyl porphyrinogen III","Annotations":"Pentacarboxyl porphyrinogen III [ C37 H40 N4 O10, overall=83.62, db=83.62, CAS ID=, METLIN ID=6401, HMP ID=HMDB01957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentacarboxyl porphyrinogen III","Ionization mode":"+","Mass":"700.2765","Retention Time":"6.0552855","Score":"83.62","KEGG ID":"","MS1 Composite Spectrum":"(701.2838, 19944.67)(702.287, 6381.66)(703.2909, 2077.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H40 N4 O10","Frequency":"7","HMP ID":"HMDB01957","LMP ID":""},{"Metabolite":"p-Hydroxynorpseudoephedrine +3.0525715","Annotations":"p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=79.17, db=79.17, CAS ID=552-85-2, METLIN ID=2017 ]","CAS Number":"552-85-2","ChEBI ID":"","Compound Name":"p-Hydroxynorpseudoephedrine +3.0525715","Ionization mode":"+","Mass":"184.1213","Retention Time":"3.0525715","Score":"79.17","KEGG ID":"","MS1 Composite Spectrum":"(185.1286, 11360.51)(186.132, 1839.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.932143","Annotations":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C44 H74 N O9 P, overall=92.29, db=92.29, Lipid ID=LMGP03030092, METLIN ID=78832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.932143","Ionization mode":"+","Mass":"406.7466","Retention Time":"5.932143","Score":"92.29","KEGG ID":"","MS1 Composite Spectrum":"(407.754, 15133.61)(408.7574, 1865.75)(814.5003, 24464.48)(815.5035, 9669.61)(816.5059, 2906.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H74 N O9 P","Frequency":"7","HMP ID":"","LMP ID":"LMGP03030092"},{"Metabolite":"Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside]","Annotations":"Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside] [ C27 H28 O16, overall=47.71, db=47.71, Lipid ID=LMPK12112069, METLIN ID=50485 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside]","Ionization mode":"+","Mass":"630.1162","Retention Time":"1.9811428","Score":"47.71","KEGG ID":"","MS1 Composite Spectrum":"(631.1224, 4784.82)(632.1243, 1222.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H28 O16","Frequency":"7","HMP ID":"","LMP ID":"LMPK12112069"},{"Metabolite":"Ricinine","Annotations":"Ricinine [ C8 H8 N2 O2, overall=81.29, db=81.29, CAS ID=524-40-3, KEGG ID=C01526, METLIN ID=65606 ]","CAS Number":"524-40-3","ChEBI ID":"","Compound Name":"Ricinine","Ionization mode":"+","Mass":"181.0856","Retention Time":"7.8818564","Score":"81.29","KEGG ID":"C01526","MS1 Composite Spectrum":"(182.0925, 16357.59)(183.0972, 1796.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Scopolamine N-oxide +2.4082859","Annotations":"Scopolamine N-oxide [ C17 H21 N O5, overall=86.58, db=86.58, CAS ID=6106-81-6, METLIN ID=4082 ]","CAS Number":"6106-81-6","ChEBI ID":"","Compound Name":"Scopolamine N-oxide +2.4082859","Ionization mode":"+","Mass":"336.1688","Retention Time":"2.4082859","Score":"86.58","KEGG ID":"","MS1 Composite Spectrum":"(337.1761, 10209.18)(338.179, 2205.8)(339.1857, 858.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Secnidazole +6.133714","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=82.74, db=82.74, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole +6.133714","Ionization mode":"+","Mass":"185.0803","Retention Time":"6.133714","Score":"82.74","KEGG ID":"","MS1 Composite Spectrum":"(208.0699, 2073.9)(186.0872, 16577.35)(187.092, 1372.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Supinidine","Annotations":"Supinidine [ C8 H13 N O, overall=87.49, db=87.49, CAS ID=551-59-7, KEGG ID=C10400, METLIN ID=68306 ]","CAS Number":"551-59-7","ChEBI ID":"","Compound Name":"Supinidine","Ionization mode":"+","Mass":"139.0999","Retention Time":"1.3622856","Score":"87.49","KEGG ID":"C10400","MS1 Composite Spectrum":"(140.1072, 48155.14)(141.1106, 4297.84)(157.1333, 735.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]","Annotations":"TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] [ C57 H100 O6, overall=61.63, db=61.63, Lipid ID=LMGL03010330, METLIN ID=36829 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]","Ionization mode":"+","Mass":"897.7634","Retention Time":"1.0748571","Score":"61.63","KEGG ID":"","MS1 Composite Spectrum":"(898.7822, 1294.17)(899.7874, 1130.56)(900.8001, 984.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H100 O6","Frequency":"7","HMP ID":"","LMP ID":"LMGL03010330"},{"Metabolite":"Thr Leu","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=81.91, db=81.91, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu","Ionization mode":"+","Mass":"232.1429","Retention Time":"6.245","Score":"81.91","KEGG ID":"","MS1 Composite Spectrum":"(255.1325, 4637.52)(256.1357, 964.3)(233.1499, 15265.9)(234.1536, 2367.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Trolamine +6.057","Annotations":"Trolamine [ C6 H15 N O3, overall=63.02, db=63.02, CAS ID=102-71-6, KEGG ID=C06771, METLIN ID=43365 ]","CAS Number":"102-71-6","ChEBI ID":"","Compound Name":"Trolamine +6.057","Ionization mode":"+","Mass":"149.105","Retention Time":"6.057","Score":"63.02","KEGG ID":"C06771","MS1 Composite Spectrum":"(172.0966, 2847.02)(150.1123, 6571.79)(151.1181, 820.16)(152.1176, 1777.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Ile","Annotations":"Trp Ile [ C17 H23 N3 O3, overall=82.64, db=82.64, METLIN ID=23956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Ile","Ionization mode":"+","Mass":"317.174","Retention Time":"6.3232856","Score":"82.64","KEGG ID":"","MS1 Composite Spectrum":"(318.1813, 5834.79)(319.1842, 1366.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N3 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Val Gly Ile","Annotations":"Val Gly Ile [ C13 H25 N3 O4, overall=68.37, db=68.37, METLIN ID=21121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Gly Ile","Ionization mode":"+","Mass":"287.1845","Retention Time":"7.594143","Score":"68.37","KEGG ID":"","MS1 Composite Spectrum":"(288.1917, 4758.79)(289.1962, 1194.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val","Annotations":"Val Val [ C10 H20 N2 O3, overall=68.70, db=68.70, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val","Ionization mode":"+","Mass":"216.1475","Retention Time":"6.186","Score":"68.7","KEGG ID":"","MS1 Composite Spectrum":"(217.1548, 14663.04)(218.1553, 2783.71)(219.1494, 826.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Vitamin E succinate(tocopherol succinate)","Annotations":"Vitamin E succinate(tocopherol succinate) [ C33 H54 O5, overall=44.21, db=44.21, CAS ID=4345-03-3, METLIN ID=85011 ]","CAS Number":"3/3/4345","ChEBI ID":"","Compound Name":"Vitamin E succinate(tocopherol succinate)","Ionization mode":"+","Mass":"530.4","Retention Time":"1.0665714","Score":"44.21","KEGG ID":"","MS1 Composite Spectrum":"(531.4073, 3738.93)(532.4142, 2285.96)(533.4138, 1129.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H54 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"V-PYRRO/NO","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=97.45, db=97.45, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO","Ionization mode":"+","Mass":"157.0855","Retention Time":"4.1497145","Score":"97.45","KEGG ID":"","MS1 Composite Spectrum":"(180.0751, 1448.08)(158.0927, 67302.11)(159.0962, 5485.98)(160.098, 1050.98)(315.1755, 1028.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Xanthosine","Annotations":"Xanthosine [ C10 H12 N4 O6, overall=80.88, db=80.88, 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":"284.0762","Retention Time":"2.9864285","Score":"80.88","KEGG ID":"C01762","MS1 Composite Spectrum":"(307.0645, 1468.05)(285.0835, 4969.46)(286.0853, 810.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O6","Frequency":"7","HMP ID":"HMDB00299","LMP ID":""},{"Metabolite":"(-)-Pellotine","Annotations":"(-)-Pellotine [ C13 H19 N O3, overall=81.06, db=81.06, CAS ID=83-14-7, KEGG ID=C09604, METLIN ID=67841 ]","CAS Number":"83-14-7","ChEBI ID":"","Compound Name":"(-)-Pellotine","Ionization mode":"+","Mass":"259.1172","Retention Time":"6.2114997","Score":"81.06","KEGG ID":"C09604","MS1 Composite Spectrum":"(260.1251, 6748.47)(261.1306, 1017.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid","Annotations":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid [ C20 H30 O3, overall=84.89, db=84.89, METLIN ID=53636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-7beta-Hydroxy-15-beyeren-19-oic acid","Ionization mode":"+","Mass":"318.2196","Retention Time":"1.3398334","Score":"84.89","KEGG ID":"","MS1 Composite Spectrum":"(319.2269, 20159.66)(320.2306, 4552.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +6.1094995","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=56.90, db=56.90, 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 +6.1094995","Ionization mode":"+","Mass":"187.121","Retention Time":"6.1094995","Score":"56.9","KEGG ID":"C12029","MS1 Composite Spectrum":"(188.1278, 2777.1)(189.1277, 764.32)(190.1322, 973.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +6.633","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=42.99, db=42.99, 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 +6.633","Ionization mode":"+","Mass":"187.1209","Retention Time":"6.633","Score":"42.99","KEGG ID":"C12029","MS1 Composite Spectrum":"(188.1282, 8251.65)(189.1264, 2947.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-b-amino-isobutyric acid","Annotations":"(S)-b-amino-isobutyric acid [ C4 H9 N O2, overall=84.81, db=84.81, Lipid ID=LMFA01100050, KEGG ID=C03284, METLIN ID=45884 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-b-amino-isobutyric acid","Ionization mode":"+","Mass":"103.0633","Retention Time":"6.686333","Score":"84.81","KEGG ID":"C03284","MS1 Composite Spectrum":"(104.0705, 39371.89)(105.0742, 2885.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O2","Frequency":"6","HMP ID":"","LMP ID":"LMFA01100050"},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=84.14, db=84.14, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid","Ionization mode":"+","Mass":"179.0949","Retention Time":"6.1443334","Score":"84.14","KEGG ID":"","MS1 Composite Spectrum":"(180.1021, 14063.97)(181.1051, 2065.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Didecanoyl-sn-glycerol","Annotations":"1,2-Didecanoyl-sn-glycerol [ C23 H44 O5, overall=49.47, db=49.47, CAS ID=60514-49-0, KEGG ID=C03199, METLIN ID=63008 ]","CAS Number":"60514-49-0","ChEBI ID":"","Compound Name":"1,2-Didecanoyl-sn-glycerol","Ionization mode":"+","Mass":"417.3437","Retention Time":"1.1273333","Score":"49.47","KEGG ID":"C03199","MS1 Composite Spectrum":"(418.351, 2482.58)(419.3527, 1074.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H44 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1,5-Naphthalenediamine","Annotations":"1,5-Naphthalenediamine [ C10 H10 N2, overall=73.90, db=73.90, 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":"180.0653","Retention Time":"3.106","Score":"73.9","KEGG ID":"C19463","MS1 Composite Spectrum":"(181.0726, 12151.66)(182.079, 1214.71)(183.0789, 937.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1057.2736@1.0325","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1057.2736@1.0325","Ionization mode":"+","Mass":"1057.2736","Retention Time":"1.0325","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1058.2755, 2162.43)(1059.2655, 1763.44)(1060.2627, 1560.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"109.0012@7.2990003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"109.0012@7.2990003","Ionization mode":"+","Mass":"109.0012","Retention Time":"7.2990003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(110.0085, 5151.94)(111.0105, 1257.83)(112.0056, 1192.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"10-nitro,9Z,12Z-octadecadienoic acid","Annotations":"10-nitro,9Z,12Z-octadecadienoic acid [ C18 H31 N O4, overall=42.31, db=42.31, Lipid ID=LMFA01120001, METLIN ID=74885, HMP ID=HMDB05049 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-nitro,9Z,12Z-octadecadienoic acid","Ionization mode":"+","Mass":"325.2259","Retention Time":"1.1110001","Score":"42.31","KEGG ID":"","MS1 Composite Spectrum":"(348.2092, 1010.17)(326.2331, 4524.88)(327.2423, 1629.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 N O4","Frequency":"6","HMP ID":"HMDB05049","LMP ID":"LMFA01120001"},{"Metabolite":"11?-Prostaglandin F1?","Annotations":"11?-Prostaglandin F1? [ C20 H36 O5, overall=60.81, db=60.81, CAS ID=37785-86-7, METLIN ID=45616 ]","CAS Number":"37785-86-7","ChEBI ID":"","Compound Name":"11?-Prostaglandin F1?","Ionization mode":"+","Mass":"373.2831","Retention Time":"1.0796667","Score":"60.81","KEGG ID":"","MS1 Composite Spectrum":"(374.2904, 5892.34)(375.2908, 1602.52)(376.2877, 903.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"12,13-DiHOME","Annotations":"12,13-DiHOME [ C18 H34 O4, overall=81.23, db=81.23, Lipid ID=LMFA01050351, KEGG ID=C14829, METLIN ID=35698 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12,13-DiHOME","Ionization mode":"+","Mass":"336.2279","Retention Time":"1.1501666","Score":"81.23","KEGG ID":"C14829","MS1 Composite Spectrum":"(337.2347, 18988.09)(338.2386, 4560.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"6","HMP ID":"","LMP ID":"LMFA01050351"},{"Metabolite":"17beta-Methylestra-1,3,5(10)-trien-3-ol","Annotations":"17beta-Methylestra-1,3,5(10)-trien-3-ol [ C19 H26 O, overall=79.33, db=79.33, KEGG ID=C15020, METLIN ID=70515 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Methylestra-1,3,5(10)-trien-3-ol","Ionization mode":"+","Mass":"292.1791","Retention Time":"1.4894999","Score":"79.33","KEGG ID":"C15020","MS1 Composite Spectrum":"(293.1864, 9222.24)(294.1908, 2220.28)(295.1957, 945.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylhypoxanthine +3.0830002","Annotations":"1-Methylhypoxanthine [ C6 H6 N4 O, overall=55.73, db=55.73, CAS ID=1125-39-9, METLIN ID=3779 ]","CAS Number":"1125-39-9","ChEBI ID":"","Compound Name":"1-Methylhypoxanthine +3.0830002","Ionization mode":"+","Mass":"150.0546","Retention Time":"3.0830002","Score":"55.73","KEGG ID":"","MS1 Composite Spectrum":"(151.0616, 2882.88)(152.0709, 535.58)(153.0664, 417.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1-Pyrroline","Annotations":"1-Pyrroline [ C4 H7 N, overall=45.75, db=45.75, 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":"5.418667","Score":"45.75","KEGG ID":"C15668","MS1 Composite Spectrum":"(70.0649, 5555.82)(71.0622, 970.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +2.3823335","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=92.13, db=92.13, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +2.3823335","Ionization mode":"+","Mass":"220.0952","Retention Time":"2.3823335","Score":"92.13","KEGG ID":"","MS1 Composite Spectrum":"(221.1024, 48978.11)(222.1062, 4851.47)(223.1069, 1152.64)(238.13, 2398.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"6","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=53.70, db=53.70, 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":"453.3452","Retention Time":"1.6891667","Score":"53.7","KEGG ID":"","MS1 Composite Spectrum":"(454.3524, 4583.67)(455.3568, 1609.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 F2 O2","Frequency":"6","HMP ID":"","LMP ID":"LMST03020141"},{"Metabolite":"24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol +1.8376665","Annotations":"24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol [ C27 H42 F2 O2, overall=74.69, db=74.69, Lipid ID=LMST03020141, METLIN ID=42080 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol +1.8376665","Ionization mode":"+","Mass":"453.3454","Retention Time":"1.8376665","Score":"74.69","KEGG ID":"","MS1 Composite Spectrum":"(454.3527, 23999.0)(455.3554, 6681.15)(456.3586, 1828.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 F2 O2","Frequency":"6","HMP ID":"","LMP ID":"LMST03020141"},{"Metabolite":"26-Hydroxybrassinolide +1.3845","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=63.66, db=63.66, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide +1.3845","Ionization mode":"+","Mass":"496.3398","Retention Time":"1.3845","Score":"63.66","KEGG ID":"C19874","MS1 Composite Spectrum":"(519.331, 1160.16)(520.3346, 384.05)(497.3478, 3977.23)(498.3509, 617.75)(499.3586, 808.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"27-Norcholestanehexol","Annotations":"27-Norcholestanehexol [ C26 H46 O6, overall=47.49, db=47.49, Lipid ID=LMST04020029, METLIN ID=57911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"27-Norcholestanehexol","Ionization mode":"+","Mass":"454.3283","Retention Time":"1.2340001","Score":"47.49","KEGG ID":"","MS1 Composite Spectrum":"(477.3189, 1825.16)(455.3343, 1644.75)(456.3259, 662.27)(457.3319, 710.13)(472.3634, 728.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H46 O6","Frequency":"6","HMP ID":"","LMP ID":"LMST04020029"},{"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=75.42, db=75.42, KEGG ID=C12027, METLIN ID=35859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-8-oxo-9,10-epoxy-decanoic acid","Ionization mode":"+","Mass":"215.1161","Retention Time":"1.656","Score":"75.42","KEGG ID":"C12027","MS1 Composite Spectrum":"(238.1058, 529.08)(216.1231, 10787.78)(217.1218, 1465.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2-Methylindoline","Annotations":"2-Methylindoline [ C9 H11 N, overall=88.07, db=88.07, CAS ID=6872-06-6, METLIN ID=812 ]","CAS Number":"6/6/6872","ChEBI ID":"","Compound Name":"2-Methylindoline","Ionization mode":"+","Mass":"155.0697","Retention Time":"6.2879996","Score":"88.07","KEGG ID":"","MS1 Composite Spectrum":"(156.0774, 24948.58)(157.0857, 2254.16)(158.0888, 240.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-tetradecanoic acid","Annotations":"2-oxo-tetradecanoic acid [ C14 H26 O3, overall=39.80, db=39.80, METLIN ID=35788 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-tetradecanoic acid","Ionization mode":"+","Mass":"242.1887","Retention Time":"1.2528332","Score":"39.8","KEGG ID":"","MS1 Composite Spectrum":"(265.1756, 1093.4)(507.3665, 2141.62)(508.3663, 819.05)(509.3748, 742.26)(243.1961, 2615.26)(244.1924, 1232.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine +6.185","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=78.10, db=78.10, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +6.185","Ionization mode":"+","Mass":"159.0901","Retention Time":"6.185","Score":"78.1","KEGG ID":"C02636","MS1 Composite Spectrum":"(182.0818, 4963.15)(160.0974, 8931.79)(161.0995, 1134.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3'-dihydroxyflurbiprofen","Annotations":"3'-dihydroxyflurbiprofen [ C15 H13 F O3, overall=59.11, db=59.11, CAS ID=80685-21-8, METLIN ID=2927 ]","CAS Number":"80685-21-8","ChEBI ID":"","Compound Name":"3'-dihydroxyflurbiprofen","Ionization mode":"+","Mass":"260.0879","Retention Time":"2.4088333","Score":"59.11","KEGG ID":"","MS1 Composite Spectrum":"(261.0949, 14401.16)(262.0984, 1683.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 F O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4,8 dimethylnonanoyl carnitine","Annotations":"4,8 dimethylnonanoyl carnitine [ C18 H36 N O4, overall=46.13, db=46.13, METLIN ID=58362, HMP ID=HMDB06202 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,8 dimethylnonanoyl carnitine","Ionization mode":"+","Mass":"329.2558","Retention Time":"1.1476666","Score":"46.13","KEGG ID":"","MS1 Composite Spectrum":"(352.2458, 2581.03)(330.2632, 4072.01)(659.5208, 1216.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N O4","Frequency":"6","HMP ID":"HMDB06202","LMP ID":""},{"Metabolite":"415.7616@5.9366665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"415.7616@5.9366665","Ionization mode":"+","Mass":"415.7616","Retention Time":"5.9366665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(416.769, 57677.78)(417.7719, 3807.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"459.7881@6.200833","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"459.7881@6.200833","Ionization mode":"+","Mass":"459.7881","Retention Time":"6.200833","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(460.7954, 97428.52)(461.7985, 7722.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"481.8011@6.315333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"481.8011@6.315333","Ionization mode":"+","Mass":"481.8011","Retention Time":"6.315333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(482.8083, 86038.67)(483.8111, 6530.97)(484.8286, 781.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +4.039667","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=73.35, db=73.35, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +4.039667","Ionization mode":"+","Mass":"208.1215","Retention Time":"4.039667","Score":"73.35","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1288, 7823.51)(210.1314, 1645.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide","Annotations":"4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide [ C18 H26 O8, overall=77.94, db=77.94, CAS ID=115005-78-2, 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2796.75)(564.8358, 601.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 N O17 S3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H33 N8 O4","Annotations":"[ C16 H33 N8 O4, overall=42.44, db=0.00, mfg=84.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H33 N8 O4","Ionization mode":"+","Mass":"401.2621","Retention Time":"2.7683334","Score":"42.44","KEGG ID":"","MS1 Composite Spectrum":"(402.2694, 5201.56)(403.2724, 1095.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N8 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H47 N14 O9","Annotations":"[ C17 H47 N14 O9, overall=48.24, db=0.00, mfg=96.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H47 N14 O9","Ionization mode":"+","Mass":"591.3649","Retention Time":"6.8845005","Score":"48.24","KEGG ID":"","MS1 Composite Spectrum":"(592.3722, 21755.46)(593.3756, 4576.26)(594.3787, 849.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H47 N14 O9","Frequency":"6","HMP 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Spectrum":"(681.4933, 3675.21)(682.4973, 1198.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H52 N26","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H3 O4","Annotations":"[ C23 H3 O4, overall=37.58, db=0.00, mfg=75.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H3 O4","Ionization mode":"+","Mass":"343.0023","Retention Time":"1.6013333","Score":"37.58","KEGG ID":"","MS1 Composite Spectrum":"(344.0102, 4990.37)(345.0119, 1487.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H3 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H32","Annotations":"[ C23 H32, overall=32.60, db=0.00, mfg=65.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H32","Ionization mode":"+","Mass":"308.2508","Retention Time":"1.2431667","Score":"32.6","KEGG ID":"","MS1 Composite Spectrum":"(309.258, 9242.87)(310.2577, 3106.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H37 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mode":"+","Mass":"452.3169","Retention Time":"1.3058333","Score":"38.13","KEGG ID":"","MS1 Composite Spectrum":"(475.3063, 1412.2)(476.3111, 464.1)(453.321, 1791.98)(454.3233, 787.06)(455.3338, 1154.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H42 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H49 N21 O2","Annotations":"[ C29 H49 N21 O2, overall=37.25, db=0.00, mfg=74.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H49 N21 O2","Ionization mode":"+","Mass":"723.4376","Retention Time":"9.0435","Score":"37.25","KEGG ID":"","MS1 Composite Spectrum":"(724.4449, 4474.39)(725.4489, 1612.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H49 N21 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H12 N3 O21 S","Annotations":"[ C30 H12 N3 O21 S, overall=31.82, db=0.00, mfg=63.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H12 N3 O21 S","Ionization mode":"+","Mass":"781.9688","Retention Time":"7.6703334","Score":"31.82","KEGG ID":"","MS1 Composite Spectrum":"(782.976, 4577.35)(783.979, 1172.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H12 N3 O21 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H50 N2 S","Annotations":"[ C30 H50 N2 S, overall=30.36, db=0.00, mfg=60.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H50 N2 S","Ionization mode":"+","Mass":"470.3718","Retention Time":"1.3263334","Score":"30.36","KEGG ID":"","MS1 Composite Spectrum":"(471.378, 2877.16)(472.3716, 1366.54)(473.382, 971.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H50 N2 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H32 N13 O3","Annotations":"[ C31 H32 N13 O3, overall=37.30, db=0.00, mfg=74.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H32 N13 O3","Ionization mode":"+","Mass":"634.275","Retention Time":"5.9969997","Score":"37.3","KEGG ID":"","MS1 Composite Spectrum":"(657.2627, 4776.9)(658.2693, 1961.51)(659.28, 1587.85)(635.283, 13381.29)(636.2862, 5208.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H32 N13 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H42 N11 O2","Annotations":"[ C32 H42 N11 O2, overall=37.30, db=0.00, mfg=74.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H42 N11 O2","Ionization mode":"+","Mass":"612.3524","Retention Time":"1.5163332","Score":"37.3","KEGG ID":"","MS1 Composite Spectrum":"(613.3592, 4767.08)(614.3629, 1935.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 N11 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H44 N4 O4 +1.4916667","Annotations":"[ C32 H44 N4 O4, overall=47.32, db=0.00, mfg=94.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H44 N4 O4 +1.4916667","Ionization mode":"+","Mass":"548.3361","Retention Time":"1.4916667","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(549.3434, 7330.97)(550.3468, 2979.73)(551.3493, 334.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 N4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H25 N8","Annotations":"[ C34 H25 N8, overall=31.87, db=0.00, mfg=63.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H25 N8","Ionization mode":"+","Mass":"545.2204","Retention Time":"1.2443334","Score":"31.87","KEGG ID":"","MS1 Composite Spectrum":"(546.2277, 2564.7)(547.2315, 1396.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H25 N8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H29 N22 O S2","Annotations":"[ C41 H29 N22 O S2, overall=43.32, db=0.00, mfg=86.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H29 N22 O S2","Ionization mode":"+","Mass":"909.2331","Retention Time":"1.0131667","Score":"43.32","KEGG ID":"","MS1 Composite Spectrum":"(910.2333, 6366.58)(911.2311, 3935.49)(912.2235, 3088.35)(913.2235, 1557.57)(927.2682, 20911.53)(928.2668, 12625.73)(929.2652, 5574.58)(930.2621, 2721.69)(931.2486, 819.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H29 N22 O S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H41 N9 O","Annotations":"[ C42 H41 N9 O, overall=48.12, db=0.00, mfg=96.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H41 N9 O","Ionization mode":"+","Mass":"687.344","Retention Time":"1.3354999","Score":"48.12","KEGG ID":"","MS1 Composite Spectrum":"(710.3327, 2006.51)(688.3513, 9460.94)(689.355, 4711.34)(690.355, 1374.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H41 N9 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H26 N20 O2 S","Annotations":"[ C45 H26 N20 O2 S, overall=28.55, db=0.00, mfg=57.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H26 N20 O2 S","Ionization mode":"+","Mass":"910.228","Retention Time":"1.0128334","Score":"28.55","KEGG ID":"","MS1 Composite Spectrum":"(911.2353, 10665.65)(912.2292, 7249.61)(913.2261, 3337.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H26 N20 O2 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H80 O10 +1.8385","Annotations":"[ C48 H80 O10, overall=49.77, db=0.00, mfg=99.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H80 O10 +1.8385","Ionization mode":"+","Mass":"816.5756","Retention Time":"1.8385","Score":"49.77","KEGG ID":"","MS1 Composite Spectrum":"(839.5641, 11581.08)(840.5679, 5469.87)(841.5734, 1903.74)(817.5831, 310495.06)(818.5863, 166849.81)(819.589, 48751.39)(820.5918, 11723.48)(821.5932, 2081.02)(834.609, 81900.63)(835.6123, 41863.88)(836.6148, 13025.13)(837.6182, 2646.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H80 O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H2 N2 O4 S","Annotations":"[ C5 H2 N2 O4 S, overall=46.71, db=0.00, mfg=93.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H2 N2 O4 S","Ionization mode":"+","Mass":"185.9739","Retention Time":"6.854666","Score":"46.71","KEGG ID":"","MS1 Composite Spectrum":"(186.981, 5807.72)(187.9823, 480.62)(188.9788, 552.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H2 N2 O4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H7 N O","Annotations":"[ C5 H7 N O, overall=38.10, db=0.00, mfg=76.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H7 N O","Ionization mode":"+","Mass":"97.0525","Retention Time":"6.7260003","Score":"38.1","KEGG ID":"","MS1 Composite Spectrum":"(98.0598, 8192.63)(99.0593, 966.03)(115.0863, 32811.71)(116.0862, 2871.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C51 H36 N17 O2 S2","Annotations":"[ C51 H36 N17 O2 S2, overall=37.46, db=0.00, mfg=74.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C51 H36 N17 O2 S2","Ionization mode":"+","Mass":"982.27","Retention Time":"1.0265001","Score":"37.46","KEGG ID":"","MS1 Composite Spectrum":"(983.2756, 16528.8)(984.2731, 11028.23)(985.2729, 5106.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H36 N17 O2 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C55 H61 N9 O2","Annotations":"[ C55 H61 N9 O2, overall=44.31, db=0.00, mfg=88.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C55 H61 N9 O2","Ionization mode":"+","Mass":"879.495","Retention Time":"1.2735","Score":"44.31","KEGG ID":"","MS1 Composite Spectrum":"(902.4958, 1457.24)(903.5013, 783.83)(880.5033, 4650.41)(881.5049, 3486.01)(882.509, 992.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H61 N9 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C57 H67 N O10","Annotations":"[ C57 H67 N O10, overall=49.90, db=0.00, mfg=99.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C57 H67 N O10","Ionization mode":"+","Mass":"925.4762","Retention Time":"1.0381666","Score":"49.9","KEGG ID":"","MS1 Composite Spectrum":"(926.4835, 47234.8)(927.4867, 29953.59)(928.4898, 10573.83)(929.4931, 2520.41)(930.4968, 346.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H67 N O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H16 N O4","Annotations":"[ C6 H16 N O4, overall=41.97, db=0.00, mfg=83.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H16 N O4","Ionization mode":"+","Mass":"166.1083","Retention Time":"6.318333","Score":"41.97","KEGG ID":"","MS1 Composite Spectrum":"(167.1156, 64029.12)(168.1191, 6258.85)(184.1446, 2572.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H16 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H16 N2 O2","Annotations":"[ C9 H16 N2 O2, overall=36.17, db=0.00, mfg=72.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H16 N2 O2","Ionization mode":"+","Mass":"184.1214","Retention Time":"2.0436666","Score":"36.17","KEGG ID":"","MS1 Composite Spectrum":"(207.1097, 742.85)(185.1287, 8970.83)(186.1349, 1317.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N O7","Annotations":"[ C9 H21 N O7, overall=49.36, db=0.00, mfg=98.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N O7","Ionization mode":"+","Mass":"255.1324","Retention Time":"2.3828335","Score":"49.36","KEGG ID":"","MS1 Composite Spectrum":"(256.1396, 82725.09)(257.1428, 9124.76)(258.1454, 1860.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Capryloylglycine","Annotations":"Capryloylglycine [ C10 H19 N O3, overall=84.38, db=84.38, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ]","CAS Number":"14246-53-8","ChEBI ID":"","Compound Name":"Capryloylglycine","Ionization mode":"+","Mass":"201.1369","Retention Time":"1.4633335","Score":"84.38","KEGG ID":"","MS1 Composite Spectrum":"(224.1274, 1058.96)(202.144, 22827.91)(203.1472, 3315.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O3","Frequency":"6","HMP ID":"HMDB00832","LMP ID":""},{"Metabolite":"Cassaidine +1.4556667","Annotations":"Cassaidine [ C24 H41 N O4, overall=69.60, db=69.60, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ]","CAS Number":"26296-41-3","ChEBI ID":"","Compound Name":"Cassaidine +1.4556667","Ionization mode":"+","Mass":"407.3035","Retention Time":"1.4556667","Score":"69.6","KEGG ID":"C08669","MS1 Composite Spectrum":"(430.2873, 968.75)(408.3108, 5229.16)(409.3135, 1949.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside +2.3913333","Annotations":"cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside [ C33 H54 O6, overall=70.30, db=70.30, Lipid ID=LMST01010348, METLIN ID=83949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside +2.3913333","Ionization mode":"+","Mass":"546.3925","Retention Time":"2.3913333","Score":"70.3","KEGG ID":"","MS1 Composite Spectrum":"(547.3998, 2662.66)(548.402, 1122.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H54 O6","Frequency":"6","HMP ID":"","LMP ID":"LMST01010348"},{"Metabolite":"Cimicifugoside","Annotations":"Cimicifugoside [ C37 H54 O11, overall=46.67, db=46.67, CAS ID=66176-93-0, KEGG ID=C08935, METLIN ID=67283 ]","CAS Number":"66176-93-0","ChEBI ID":"","Compound Name":"Cimicifugoside","Ionization mode":"+","Mass":"691.3987","Retention Time":"5.566","Score":"46.67","KEGG ID":"C08935","MS1 Composite Spectrum":"(692.4054, 4306.68)(693.4087, 1601.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H54 O11","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +5.3156667","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=83.17, db=83.17, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +5.3156667","Ionization mode":"+","Mass":"219.1124","Retention Time":"5.3156667","Score":"83.17","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.1196, 13683.6)(221.1236, 1806.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclopropanecarboxylate","Annotations":"Cyclopropanecarboxylate [ C4 H6 O2, overall=83.81, db=83.81, CAS ID=1759-53-1, KEGG ID=C16267, METLIN ID=71167 ]","CAS Number":"1759-53-1","ChEBI ID":"","Compound Name":"Cyclopropanecarboxylate","Ionization mode":"+","Mass":"103.0633","Retention Time":"6.852667","Score":"83.81","KEGG ID":"C16267","MS1 Composite Spectrum":"(104.0706, 12991.69)(105.0736, 1071.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Lys Asn","Annotations":"Cys Lys Asn [ C13 H25 N5 O5 S, overall=69.23, db=69.23, METLIN ID=22812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Lys Asn","Ionization mode":"+","Mass":"385.1399","Retention Time":"2.9153335","Score":"69.23","KEGG ID":"","MS1 Composite Spectrum":"(386.1469, 6090.66)(387.1477, 1462.46)(388.1585, 915.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N5 O5 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"d-Dethiobiotin +6.8815002","Annotations":"d-Dethiobiotin [ C10 H18 N2 O3, overall=76.80, db=76.80, 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 +6.8815002","Ionization mode":"+","Mass":"214.1318","Retention Time":"6.8815002","Score":"76.8","KEGG ID":"C01909","MS1 Composite Spectrum":"(215.139, 10082.37)(216.1427, 1838.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"6","HMP ID":"HMDB03581","LMP ID":""},{"Metabolite":"d-Dethiobiotin +7.7555003","Annotations":"d-Dethiobiotin [ C10 H18 N2 O3, overall=85.58, db=85.58, 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 +7.7555003","Ionization mode":"+","Mass":"214.1319","Retention Time":"7.7555003","Score":"85.58","KEGG ID":"C01909","MS1 Composite Spectrum":"(215.1391, 16839.59)(216.1428, 2271.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"6","HMP ID":"HMDB03581","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=77.19, db=77.19, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2","Ionization mode":"+","Mass":"324.1687","Retention Time":"2.098","Score":"77.19","KEGG ID":"","MS1 Composite Spectrum":"(325.176, 7501.27)(326.1784, 1840.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=72.42, db=72.42, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin","Ionization mode":"+","Mass":"588.2935","Retention Time":"1.0949999","Score":"72.42","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3008, 6311.29)(590.3057, 2318.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Erybraedin E","Annotations":"Erybraedin E [ C22 H20 O4, overall=78.56, db=78.56, Lipid ID=LMPK12070010, METLIN ID=48099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erybraedin E","Ionization mode":"+","Mass":"348.1355","Retention Time":"1.4985","Score":"78.56","KEGG ID":"","MS1 Composite Spectrum":"(349.1428, 5080.43)(350.1453, 1385.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O4","Frequency":"6","HMP ID":"","LMP ID":"LMPK12070010"},{"Metabolite":"Fenuron +4.7846665","Annotations":"Fenuron [ C9 H12 N2 O, overall=96.80, db=96.80, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ]","CAS Number":"101-42-8","ChEBI ID":"","Compound Name":"Fenuron +4.7846665","Ionization mode":"+","Mass":"181.1216","Retention Time":"4.7846665","Score":"96.8","KEGG ID":"C11224","MS1 Composite Spectrum":"(182.1289, 52286.99)(183.1328, 5457.03)(184.135, 909.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Feruloylagmatine","Annotations":"Feruloylagmatine [ C15 H22 N4 O3, overall=82.24, db=82.24, KEGG ID=C18325, METLIN ID=72156 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Feruloylagmatine","Ionization mode":"+","Mass":"306.1692","Retention Time":"4.715667","Score":"82.24","KEGG ID":"C18325","MS1 Composite Spectrum":"(307.1765, 4502.21)(308.18, 979.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N4 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Furanodienone","Annotations":"Furanodienone [ C15 H18 O2, overall=62.51, db=62.51, CAS ID=24268-41-5, KEGG ID=C16960, METLIN ID=71463 ]","CAS Number":"24268-41-5","ChEBI ID":"","Compound Name":"Furanodienone","Ionization mode":"+","Mass":"252.1122","Retention Time":"1.5523334","Score":"62.51","KEGG ID":"C16960","MS1 Composite Spectrum":"(253.1201, 5460.62)(254.1201, 845.2)(255.1227, 717.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +6.205666","Annotations":"Gabaculine [ C7 H9 N O2, overall=86.36, db=86.36, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +6.205666","Ionization mode":"+","Mass":"139.0633","Retention Time":"6.205666","Score":"86.36","KEGG ID":"C12110","MS1 Composite Spectrum":"(162.0496, 1027.04)(140.0706, 18878.89)(141.0727, 1468.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin C1a","Annotations":"Gentamicin C1a [ C19 H39 N5 O7, overall=94.81, db=94.81, 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":"471.2678","Retention Time":"3.337333","Score":"94.81","KEGG ID":"C00908","MS1 Composite Spectrum":"(472.2751, 14821.95)(473.2794, 3603.31)(474.2802, 658.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Ile Glu","Annotations":"Gln Ile Glu [ C16 H28 N4 O7, overall=77.83, db=77.83, METLIN ID=18716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Ile Glu","Ionization mode":"+","Mass":"410.1761","Retention Time":"5.7173333","Score":"77.83","KEGG ID":"","MS1 Composite Spectrum":"(411.1834, 8912.86)(412.1867, 1814.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Halaminol A +3.7841666","Annotations":"Halaminol A [ C14 H29 N O, overall=85.02, db=85.02, Lipid ID=LMSP01080034, METLIN ID=53934 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Halaminol A +3.7841666","Ionization mode":"+","Mass":"227.2249","Retention Time":"3.7841666","Score":"85.02","KEGG ID":"","MS1 Composite Spectrum":"(228.2324, 8689.24)(229.2356, 1117.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O","Frequency":"6","HMP ID":"","LMP ID":"LMSP01080034"},{"Metabolite":"Harzianopyridone +7.529","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=83.41, db=83.41, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone +7.529","Ionization mode":"+","Mass":"298.1527","Retention Time":"7.529","Score":"83.41","KEGG ID":"C10150","MS1 Composite Spectrum":"(299.1603, 4877.71)(300.1638, 935.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Hippurin-1","Annotations":"Hippurin-1 [ C30 H48 O7, overall=42.07, db=42.07, Lipid ID=LMST01090003, METLIN ID=84246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hippurin-1","Ionization mode":"+","Mass":"520.339","Retention Time":"1.337","Score":"42.07","KEGG ID":"","MS1 Composite Spectrum":"(543.3242, 725.6)(521.3509, 1404.55)(522.3509, 590.29)(523.3609, 1208.96)(538.3721, 1498.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O7","Frequency":"6","HMP ID":"","LMP ID":"LMST01090003"},{"Metabolite":"His Lys Met","Annotations":"His Lys Met [ C17 H30 N6 O4 S, overall=89.33, db=89.33, METLIN ID=16754 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys Met","Ionization mode":"+","Mass":"436.1864","Retention Time":"1.1183333","Score":"89.33","KEGG ID":"","MS1 Composite Spectrum":"(437.1938, 7117.3)(438.1979, 1846.47)(439.1968, 750.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 N6 O4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"His Pro +6.0646667","Annotations":"His Pro [ C11 H16 N4 O3, overall=58.80, db=58.80, METLIN ID=23935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro +6.0646667","Ionization mode":"+","Mass":"274.1032","Retention Time":"6.0646667","Score":"58.8","KEGG ID":"","MS1 Composite Spectrum":"(275.1105, 5748.5)(276.115, 1623.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Homaline","Annotations":"Homaline [ C30 H42 N4 O2, overall=57.99, db=57.99, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ]","CAS Number":"20410-93-9","ChEBI ID":"","Compound Name":"Homaline","Ionization mode":"+","Mass":"512.3131","Retention Time":"7.5955005","Score":"57.99","KEGG ID":"C10599","MS1 Composite Spectrum":"(513.3206, 11604.93)(514.3252, 682.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Isoquinoline N-oxide","Annotations":"Isoquinoline N-oxide [ C9 H7 N O, overall=93.06, db=93.06, CAS ID=1532-72-5, METLIN ID=4111 ]","CAS Number":"1532-72-5","ChEBI ID":"","Compound Name":"Isoquinoline N-oxide","Ionization mode":"+","Mass":"145.0528","Retention Time":"1.4036669","Score":"93.06","KEGG ID":"","MS1 Composite Spectrum":"(146.0601, 46289.01)(147.0634, 5438.45)(148.0738, 1308.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +2.2350001","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=68.70, db=68.70, 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 +2.2350001","Ionization mode":"+","Mass":"590.3097","Retention Time":"2.2350001","Score":"68.7","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.317, 3578.62)(592.3205, 1605.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"6","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Kanakugiol","Annotations":"Kanakugiol [ C19 H20 O6, overall=55.12, db=55.12, Lipid ID=LMPK12120362, METLIN ID=52165 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanakugiol","Ionization mode":"+","Mass":"344.1235","Retention Time":"3.8726666","Score":"55.12","KEGG ID":"","MS1 Composite Spectrum":"(367.1125, 1293.22)(345.131, 2582.13)(346.1339, 807.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O6","Frequency":"6","HMP ID":"","LMP ID":"LMPK12120362"},{"Metabolite":"Kurilensoside G","Annotations":"Kurilensoside G [ C32 H54 O10, overall=71.30, db=71.30, Lipid ID=LMST05050016, METLIN ID=84936 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside G","Ionization mode":"+","Mass":"598.3726","Retention Time":"6.8348336","Score":"71.3","KEGG ID":"","MS1 Composite Spectrum":"(599.3799, 3091.06)(600.3825, 1193.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H54 O10","Frequency":"6","HMP ID":"","LMP ID":"LMST05050016"},{"Metabolite":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.785834","Annotations":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=85.07, db=85.07, CAS ID=6739-31-7, METLIN ID=1219 ]","CAS Number":"6739-31-7","ChEBI ID":"","Compound Name":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.785834","Ionization mode":"+","Mass":"225.1005","Retention Time":"6.785834","Score":"85.07","KEGG ID":"","MS1 Composite Spectrum":"(226.1075, 6496.1)(227.1108, 978.54)(243.1342, 2302.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +1.8383332","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=66.16, db=66.16, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +1.8383332","Ionization mode":"+","Mass":"183.0899","Retention Time":"1.8383332","Score":"66.16","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.0972, 6795.75)(185.0993, 1420.32)(201.122, 929.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=57.33, db=57.33, 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":"604.2892","Retention Time":"1.4191666","Score":"57.33","KEGG ID":"C08873","MS1 Composite Spectrum":"(627.277, 745.44)(605.2965, 9982.65)(606.2997, 4334.98)(607.3106, 3175.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +6.0679994","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=59.52, db=59.52, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +6.0679994","Ionization mode":"+","Mass":"195.0902","Retention Time":"6.0679994","Score":"59.52","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0973, 8562.92)(197.0962, 1862.24)(213.1264, 1822.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-glycine +5.375","Annotations":"L-prolyl-L-glycine [ C7 H12 N2 O3, overall=87.28, db=87.28, METLIN ID=62025, HMP ID=HMDB11178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-glycine +5.375","Ionization mode":"+","Mass":"172.0848","Retention Time":"5.375","Score":"87.28","KEGG ID":"","MS1 Composite Spectrum":"(195.0741, 7456.55)(173.0921, 60245.08)(174.0954, 5433.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O3","Frequency":"6","HMP ID":"HMDB11178","LMP ID":""},{"Metabolite":"Lupanyl Acid","Annotations":"Lupanyl Acid [ C14 H24 N2 O2, overall=61.19, db=61.19, CAS ID=, METLIN ID=44429 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lupanyl Acid","Ionization mode":"+","Mass":"252.1839","Retention Time":"6.015","Score":"61.19","KEGG ID":"","MS1 Composite Spectrum":"(253.1912, 2681.03)(254.1935, 900.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"MEGA","Annotations":"MEGA [ C19 H23 N3 O2, overall=46.25, db=46.25, KEGG ID=C11483, METLIN ID=69059 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MEGA","Ionization mode":"+","Mass":"325.179","Retention Time":"1.5701666","Score":"46.25","KEGG ID":"C11483","MS1 Composite Spectrum":"(348.1676, 600.55)(326.1874, 1587.9)(343.2122, 4421.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N3 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Met Ala","Annotations":"Met Ala [ C8 H16 N2 O3 S, overall=50.51, db=50.51, METLIN ID=23949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Ala","Ionization mode":"+","Mass":"237.1135","Retention Time":"1.3128333","Score":"50.51","KEGG ID":"","MS1 Composite Spectrum":"(238.1208, 4840.14)(239.1224, 1502.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl +6.3266664","Annotations":"Metalaxyl [ C15 H21 N O4, overall=65.49, db=65.49, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl +6.3266664","Ionization mode":"+","Mass":"296.1738","Retention Time":"6.3266664","Score":"65.49","KEGG ID":"C10947","MS1 Composite Spectrum":"(297.1811, 6280.34)(298.1845, 1930.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron","Annotations":"Metamitron [ C10 H10 N4 O, overall=90.25, db=90.25, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron","Ionization mode":"+","Mass":"202.0846","Retention Time":"2.3843334","Score":"90.25","KEGG ID":"C10930","MS1 Composite Spectrum":"(203.0921, 9290.5)(204.0945, 1348.3)(205.0967, 530.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Methylenediurea","Annotations":"Methylenediurea [ C3 H8 N4 O2, overall=61.86, db=61.86, KEGG ID=C06381, METLIN ID=66388 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methylenediurea","Ionization mode":"+","Mass":"132.0651","Retention Time":"3.5649998","Score":"61.86","KEGG ID":"C06381","MS1 Composite Spectrum":"(155.0544, 3220.51)(156.0661, 845.29)(133.0721, 6144.07)(134.0766, 801.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 N4 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26,","Annotations":"MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26, [ C27 H32 F6 O2, overall=66.31, db=66.31, Lipid ID=LMST03020077, METLIN ID=42017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26,","Ionization mode":"+","Mass":"524.2106","Retention Time":"1.182","Score":"66.31","KEGG ID":"","MS1 Composite Spectrum":"(525.2173, 8548.34)(526.2198, 3696.09)(527.2222, 1002.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 F6 O2","Frequency":"6","HMP ID":"","LMP ID":"LMST03020077"},{"Metabolite":"N-Acetyl-DL-methionine","Annotations":"N-Acetyl-DL-methionine [ C7 H13 N O3 S, overall=77.44, db=77.44, 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":"191.062","Retention Time":"2.0216665","Score":"77.44","KEGG ID":"","MS1 Composite Spectrum":"(192.0693, 7268.84)(193.0715, 590.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3 S","Frequency":"6","HMP ID":"HMDB11745","LMP ID":""},{"Metabolite":"N-isovalerylglycine +6.6409993","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=80.16, db=80.16, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine +6.6409993","Ionization mode":"+","Mass":"159.0901","Retention Time":"6.6409993","Score":"80.16","KEGG ID":"","MS1 Composite Spectrum":"(160.0971, 15302.13)(161.1005, 1985.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosodi-n-butylamine","Annotations":"N-Nitrosodi-n-butylamine [ C8 H18 N2 O, overall=87.18, db=87.18, 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":"158.1418","Retention Time":"5.7596664","Score":"87.18","KEGG ID":"C19277","MS1 Composite Spectrum":"(181.1321, 1548.41)(159.1493, 31701.38)(160.1526, 3356.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N2 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Nordihydrocodeine","Annotations":"Nordihydrocodeine [ C17 H21 N O3, overall=60.83, db=60.83, CAS ID=845-69-2, METLIN ID=2094 ]","CAS Number":"845-69-2","ChEBI ID":"","Compound Name":"Nordihydrocodeine","Ionization mode":"+","Mass":"287.152","Retention Time":"1.1673334","Score":"60.83","KEGG ID":"","MS1 Composite Spectrum":"(288.1593, 6176.76)(289.1678, 1232.23)(290.1693, 810.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Otonecine +2.2245","Annotations":"Otonecine [ C9 H15 N O3, overall=69.23, db=69.23, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine +2.2245","Ionization mode":"+","Mass":"185.1052","Retention Time":"2.2245","Score":"69.23","KEGG ID":"C10356","MS1 Composite Spectrum":"(186.1125, 8617.69)(187.1147, 1684.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A +1.43","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=65.26, db=65.26, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A +1.43","Ionization mode":"+","Mass":"322.1893","Retention Time":"1.43","Score":"65.26","KEGG ID":"","MS1 Composite Spectrum":"(323.1965, 4215.97)(324.1984, 1135.82)(325.1998, 1239.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"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=52.87, db=52.87, 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":"810.5825","Retention Time":"1.3355001","Score":"52.87","KEGG ID":"","MS1 Composite Spectrum":"(833.5729, 1076.99)(811.5907, 4354.21)(812.5933, 1751.05)(813.5983, 1025.95)(828.6142, 1668.74)(829.6047, 863.43)(830.6016, 713.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H83 O9 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP04020064"},{"Metabolite":"Phenyl glucuronide +1.3334999","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=81.32, db=81.32, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide +1.3334999","Ionization mode":"+","Mass":"270.0744","Retention Time":"1.3334999","Score":"81.32","KEGG ID":"","MS1 Composite Spectrum":"(293.0629, 854.42)(271.0821, 7426.34)(272.0847, 1160.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PI(22:2(13Z,16Z)/0:0)","Annotations":"PI(22:2(13Z,16Z)/0:0) [ C31 H57 O12 P, overall=13.34, db=13.34, Lipid ID=LMGP06050023, METLIN ID=81188 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:2(13Z,16Z)/0:0)","Ionization mode":"+","Mass":"652.3567","Retention Time":"1.6891667","Score":"13.34","KEGG ID":"","MS1 Composite Spectrum":"(675.3457, 1628.18)(653.3639, 3183.08)(654.3628, 1240.18)(655.3451, 920.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H57 O12 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP06050023"},{"Metabolite":"Piperidione +2.4236667","Annotations":"Piperidione [ C9 H15 N O2, overall=84.34, db=84.34, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ]","CAS Number":"77-03-2","ChEBI ID":"","Compound Name":"Piperidione +2.4236667","Ionization mode":"+","Mass":"186.1371","Retention Time":"2.4236667","Score":"84.34","KEGG ID":"C17730","MS1 Composite Spectrum":"(187.1443, 16587.8)(188.1475, 2296.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Polidocanol","Annotations":"Polidocanol [ C30 H62 O10, overall=72.64, db=72.64, CAS ID=3055-99-0, KEGG ID=C13493, METLIN ID=69582 ]","CAS Number":"3055-99-0","ChEBI ID":"","Compound Name":"Polidocanol","Ionization mode":"+","Mass":"599.4606","Retention Time":"1.8218335","Score":"72.64","KEGG ID":"C13493","MS1 Composite Spectrum":"(600.4684, 3477.78)(601.4706, 1287.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H62 O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Polygonolide +1.7611666","Annotations":"Polygonolide [ C12 H12 O4, overall=67.61, db=67.61, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ]","CAS Number":"100560-66-5","ChEBI ID":"","Compound Name":"Polygonolide +1.7611666","Ionization mode":"+","Mass":"237.1009","Retention Time":"1.7611666","Score":"67.61","KEGG ID":"C09963","MS1 Composite Spectrum":"(238.1081, 4405.38)(239.1107, 1050.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Powelline +6.5831666","Annotations":"Powelline [ C17 H19 N O4, overall=69.19, db=69.19, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ]","CAS Number":"7363-25-9","ChEBI ID":"","Compound Name":"Powelline +6.5831666","Ionization mode":"+","Mass":"318.1581","Retention Time":"6.5831666","Score":"69.19","KEGG ID":"C12163","MS1 Composite Spectrum":"(319.1651, 6325.44)(320.1692, 1128.59)(321.1754, 902.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Procaterol +1.2671667","Annotations":"Procaterol [ C16 H22 N2 O3, overall=57.64, db=57.64, CAS ID=59828-07-8, METLIN ID=44346 ]","CAS Number":"59828-07-8","ChEBI ID":"","Compound Name":"Procaterol +1.2671667","Ionization mode":"+","Mass":"290.1638","Retention Time":"1.2671667","Score":"57.64","KEGG ID":"","MS1 Composite Spectrum":"(313.1521, 989.46)(291.1714, 4231.06)(292.1727, 1493.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Prohydrojasmon +1.1158333","Annotations":"Prohydrojasmon [ C15 H26 O3, overall=48.36, db=48.36, CAS ID=178602-66-9, KEGG ID=C18538, METLIN ID=72344 ]","CAS Number":"178602-66-9","ChEBI ID":"","Compound Name":"Prohydrojasmon +1.1158333","Ionization mode":"+","Mass":"254.1884","Retention Time":"1.1158333","Score":"48.36","KEGG ID":"C18538","MS1 Composite Spectrum":"(255.196, 3117.2)(272.2224, 4662.77)(273.228, 2608.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Prohydrojasmon +1.1356667","Annotations":"Prohydrojasmon [ C15 H26 O3, overall=49.58, db=49.58, CAS ID=178602-66-9, KEGG ID=C18538, METLIN ID=72344 ]","CAS Number":"178602-66-9","ChEBI ID":"","Compound Name":"Prohydrojasmon +1.1356667","Ionization mode":"+","Mass":"271.2143","Retention Time":"1.1356667","Score":"49.58","KEGG ID":"C18538","MS1 Composite Spectrum":"(272.2225, 5555.7)(273.2293, 2426.87)(274.2309, 882.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Propionyl-L-carnitine","Annotations":"Propionyl-L-carnitine [ C10 H20 N O4, overall=65.47, db=65.47, 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":"200.1048","Retention Time":"1.2073334","Score":"65.47","KEGG ID":"C03017","MS1 Composite Spectrum":"(223.0945, 971.45)(201.1108, 3322.15)(202.1138, 883.04)(218.1394, 6421.51)(219.1431, 1484.12)(220.1389, 839.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PS(19:0/0:0) +6.5103335","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=83.67, db=83.67, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0) +6.5103335","Ionization mode":"+","Mass":"539.3232","Retention Time":"6.5103335","Score":"83.67","KEGG ID":"","MS1 Composite Spectrum":"(540.3304, 36788.18)(541.3335, 6615.98)(542.336, 770.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP03050028"},{"Metabolite":"Secnidazole","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=83.23, db=83.23, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole","Ionization mode":"+","Mass":"185.0802","Retention Time":"3.522667","Score":"83.23","KEGG ID":"","MS1 Composite Spectrum":"(186.0875, 15538.07)(187.0915, 1603.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Sphingofungin E","Annotations":"Sphingofungin E [ C21 H39 N O7, overall=71.17, db=71.17, Lipid ID=LMSP01080065, METLIN ID=53965 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphingofungin E","Ionization mode":"+","Mass":"417.2709","Retention Time":"1.0939999","Score":"71.17","KEGG ID":"","MS1 Composite Spectrum":"(418.2782, 3978.95)(419.28, 818.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 N O7","Frequency":"6","HMP ID":"","LMP ID":"LMSP01080065"},{"Metabolite":"TG(16:1(9Z)/18:0/18:1(9Z))[iso6]","Annotations":"TG(16:1(9Z)/18:0/18:1(9Z))[iso6] [ C55 H102 O6, overall=71.44, db=71.44, Lipid ID=LMGL03010101, CAS ID=, METLIN ID=4799 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:1(9Z)/18:0/18:1(9Z))[iso6]","Ionization mode":"+","Mass":"875.7933","Retention Time":"1.1851667","Score":"71.44","KEGG ID":"","MS1 Composite Spectrum":"(876.8002, 2315.41)(877.8051, 1444.36)(878.8098, 1044.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H102 O6","Frequency":"6","HMP ID":"","LMP ID":"LMGL03010101"},{"Metabolite":"Thalsimine","Annotations":"Thalsimine [ C38 H40 N2 O7, overall=70.66, db=70.66, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ]","CAS Number":"5525-36-0","ChEBI ID":"","Compound Name":"Thalsimine","Ionization mode":"+","Mass":"636.2793","Retention Time":"1.36","Score":"70.66","KEGG ID":"C09661","MS1 Composite Spectrum":"(637.2859, 6870.6)(638.2916, 2659.15)(639.2957, 884.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H40 N2 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A +1.4079999","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=75.04, db=75.04, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +1.4079999","Ionization mode":"+","Mass":"302.1627","Retention Time":"1.4079999","Score":"75.04","KEGG ID":"","MS1 Composite Spectrum":"(303.1698, 7581.0)(304.1743, 1721.12)(305.1738, 1059.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"6","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichostatin A +1.7003335","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=69.43, db=69.43, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +1.7003335","Ionization mode":"+","Mass":"302.1633","Retention Time":"1.7003335","Score":"69.43","KEGG ID":"","MS1 Composite Spectrum":"(303.1706, 8280.59)(304.1735, 2518.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"6","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trinexapac-ethyl","Annotations":"Trinexapac-ethyl [ C13 H16 O5, overall=54.72, db=54.72, 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":"269.1265","Retention Time":"7.087667","Score":"54.72","KEGG ID":"C18541","MS1 Composite Spectrum":"(270.1338, 4404.58)(271.139, 1496.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +6.9038334","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=82.26, db=82.26, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +6.9038334","Ionization mode":"+","Mass":"294.1579","Retention Time":"6.9038334","Score":"82.26","KEGG ID":"","MS1 Composite Spectrum":"(295.1653, 7813.06)(296.1687, 1655.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asp Gly +6.9065","Annotations":"Val Asp Gly [ C11 H19 N3 O6, overall=85.09, db=85.09, METLIN ID=18123 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asp Gly +6.9065","Ionization mode":"+","Mass":"289.1275","Retention Time":"6.9065","Score":"85.09","KEGG ID":"","MS1 Composite Spectrum":"(290.1347, 15956.0)(291.1375, 2457.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr +6.113333","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=86.27, db=86.27, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr +6.113333","Ionization mode":"+","Mass":"297.1687","Retention Time":"6.113333","Score":"86.27","KEGG ID":"","MS1 Composite Spectrum":"(298.176, 7478.18)(299.1792, 1165.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +7.144833","Annotations":"Val Val [ C10 H20 N2 O3, overall=75.91, db=75.91, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +7.144833","Ionization mode":"+","Mass":"216.1475","Retention Time":"7.144833","Score":"75.91","KEGG ID":"","MS1 Composite Spectrum":"(217.1547, 5805.32)(218.1571, 1085.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"V-PYRRO/NO +6.7351665","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=82.02, db=82.02, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO +6.7351665","Ionization mode":"+","Mass":"157.085","Retention Time":"6.7351665","Score":"82.02","KEGG ID":"","MS1 Composite Spectrum":"(158.0925, 9664.57)(159.0944, 1132.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Asbestinine 2","Annotations":"(-)-Asbestinine 2 [ C28 H44 O6, overall=64.41, db=64.41, METLIN ID=53662 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Asbestinine 2","Ionization mode":"+","Mass":"476.3133","Retention Time":"1.3288","Score":"64.41","KEGG ID":"","MS1 Composite Spectrum":"(477.3201, 2680.27)(478.3235, 1167.65)(494.3507, 683.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-3,7(11)-Acoradiene","Annotations":"(+)-3,7(11)-Acoradiene [ C15 H22 O, overall=63.81, db=63.81, METLIN ID=53522 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-3,7(11)-Acoradiene","Ionization mode":"+","Mass":"218.1678","Retention Time":"4.0362","Score":"63.81","KEGG ID":"","MS1 Composite Spectrum":"(459.3269, 596.68)(219.1745, 2582.73)(220.1765, 753.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(2-Naphthyl)methanol","Annotations":"(2-Naphthyl)methanol [ C11 H10 O, overall=38.88, db=38.88, CAS ID=1592-38-7, KEGG ID=C02909, METLIN ID=65858 ]","CAS Number":"1592-38-7","ChEBI ID":"","Compound Name":"(2-Naphthyl)methanol","Ionization mode":"+","Mass":"158.0756","Retention Time":"1.6872","Score":"38.88","KEGG ID":"C02909","MS1 Composite Spectrum":"(159.0828, 6459.93)(160.0922, 1068.2)(176.1089, 1276.58)(317.1532, 1238.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-ATPA +7.7368","Annotations":"(S)-ATPA [ C10 H16 N2 O4, overall=69.59, db=69.59, KEGG ID=C13733, METLIN ID=69667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ATPA +7.7368","Ionization mode":"+","Mass":"228.1114","Retention Time":"7.7368","Score":"69.59","KEGG ID":"C13733","MS1 Composite Spectrum":"(229.1187, 5562.8)(230.12, 1107.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Piperidine-2-carboxamide +9.182401","Annotations":"(S)-Piperidine-2-carboxamide [ C6 H12 N2 O, overall=65.77, db=65.77, KEGG ID=C19809, METLIN ID=73373 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-Piperidine-2-carboxamide +9.182401","Ionization mode":"+","Mass":"128.0948","Retention Time":"9.182401","Score":"65.77","KEGG ID":"C19809","MS1 Composite Spectrum":"(129.1021, 8537.07)(130.1035, 1414.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O","Frequency":"5","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=64.21, db=64.21, 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":"258.1583","Retention Time":"6.5546","Score":"64.21","KEGG ID":"","MS1 Composite Spectrum":"(259.1654, 6725.11)(260.1687, 1895.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1,5-Naphthalenediamine +1.5698","Annotations":"1,5-Naphthalenediamine [ C10 H10 N2, overall=53.65, db=53.65, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ]","CAS Number":"2243-62-1","ChEBI ID":"","Compound Name":"1,5-Naphthalenediamine +1.5698","Ionization mode":"+","Mass":"180.0654","Retention Time":"1.5698","Score":"53.65","KEGG ID":"C19463","MS1 Composite Spectrum":"(181.0727, 8120.45)(182.0803, 2181.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"10-Hydroxymorroniside","Annotations":"10-Hydroxymorroniside [ C17 H26 O12, overall=80.60, db=80.60, KEGG ID=C11660, METLIN ID=69148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Hydroxymorroniside","Ionization mode":"+","Mass":"422.1398","Retention Time":"5.6921997","Score":"80.6","KEGG ID":"C11660","MS1 Composite Spectrum":"(423.1471, 12313.41)(424.1506, 2510.73)(425.1529, 1080.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O12","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"10-oxo-nonadecanoic acid","Annotations":"10-oxo-nonadecanoic acid [ C19 H36 O3, overall=38.68, db=38.68, Lipid ID=LMFA01060128, METLIN ID=74766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-oxo-nonadecanoic acid","Ionization mode":"+","Mass":"312.2659","Retention Time":"1.1138","Score":"38.68","KEGG ID":"","MS1 Composite Spectrum":"(313.2731, 2199.64)(314.2725, 1211.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA01060128"},{"Metabolite":"11(S)-HEPE","Annotations":"11(S)-HEPE [ C20 H30 O3, overall=80.63, db=80.63, METLIN ID=45644 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11(S)-HEPE","Ionization mode":"+","Mass":"318.2192","Retention Time":"1.1340001","Score":"80.63","KEGG ID":"","MS1 Composite Spectrum":"(319.2265, 12191.49)(320.231, 3123.01)(336.252, 2129.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1131.3047@1.0552","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1131.3047@1.0552","Ionization mode":"+","Mass":"1131.3047","Retention Time":"1.0552","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1132.3119, 6241.98)(1133.3112, 3435.18)(1134.3108, 1805.91)(1149.3236, 9589.3)(1150.3226, 5891.11)(1151.3195, 3695.12)(1152.3176, 1808.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1148.316@1.0064","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1148.316@1.0064","Ionization mode":"+","Mass":"1148.316","Retention Time":"1.0064","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1149.323, 8592.91)(1150.3228, 5653.22)(1151.3193, 2646.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"11-lauroleic acid +1.2702","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=43.43, db=43.43, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid +1.2702","Ionization mode":"+","Mass":"198.1649","Retention Time":"1.2702","Score":"43.43","KEGG ID":"","MS1 Composite Spectrum":"(221.1535, 1319.91)(419.3145, 1349.06)(420.3286, 802.3)(199.1702, 9298.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O2","Frequency":"5","HMP ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"1202.326@1.1001999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1202.326@1.1001999","Ionization mode":"+","Mass":"1202.326","Retention Time":"1.1001999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1203.3333, 2531.07)(1204.3322, 2284.18)(1205.3328, 1974.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"13,14-dihydro-15-keto Prostaglandin J2","Annotations":"13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, overall=73.81, db=73.81, METLIN ID=45147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13,14-dihydro-15-keto Prostaglandin J2","Ionization mode":"+","Mass":"167.1072","Retention Time":"5.2200003","Score":"73.81","KEGG ID":"","MS1 Composite Spectrum":"(168.1141, 4960.16)(169.1243, 848.78)(335.2231, 5416.81)(336.2281, 1099.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1381.7285@5.7016","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1381.7285@5.7016","Ionization mode":"+","Mass":"1381.7285","Retention Time":"5.7016","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1382.7354, 3193.35)(1383.7413, 777.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"13Z-octadecenoic acid","Annotations":"13Z-octadecenoic acid [ C18 H34 O2, overall=54.04, db=54.04, Lipid ID=LMFA01030290, METLIN ID=34954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13Z-octadecenoic acid","Ionization mode":"+","Mass":"282.2567","Retention Time":"1.0680001","Score":"54.04","KEGG ID":"","MS1 Composite Spectrum":"(305.2488, 1465.35)(283.2627, 1748.83)(284.2637, 624.43)(565.5187, 1175.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O2","Frequency":"5","HMP ID":"","LMP ID":"LMFA01030290"},{"Metabolite":"14E-Octadecenal","Annotations":"14E-Octadecenal [ C18 H34 O, overall=40.79, db=40.79, Lipid ID=LMFA06000231, METLIN ID=46517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"14E-Octadecenal","Ionization mode":"+","Mass":"266.2585","Retention Time":"1.1064","Score":"40.79","KEGG ID":"","MS1 Composite Spectrum":"(267.2653, 2579.3)(268.2681, 845.54)(284.295, 2122.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O","Frequency":"5","HMP ID":"","LMP ID":"LMFA06000231"},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester","Annotations":"15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=78.91, db=78.91, 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","Ionization mode":"+","Mass":"430.27","Retention Time":"1.6417999","Score":"78.91","KEGG ID":"","MS1 Composite Spectrum":"(431.2784, 5744.24)(432.2813, 2109.68)(433.2831, 901.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"173.1413@5.8785996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"173.1413@5.8785996","Ionization mode":"+","Mass":"173.1413","Retention Time":"5.8785996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(174.1484, 2369.96)(175.1465, 320.05)(176.1376, 929.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,5-Trimethacarb +5.9592","Annotations":"2,3,5-Trimethacarb [ C11 H15 N O2, overall=91.48, db=91.48, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ]","CAS Number":"2655-15-4","ChEBI ID":"","Compound Name":"2,3,5-Trimethacarb +5.9592","Ionization mode":"+","Mass":"193.1105","Retention Time":"5.9592","Score":"91.48","KEGG ID":"C18957","MS1 Composite Spectrum":"(194.1178, 43507.38)(195.1219, 6854.72)(196.1306, 1101.67)(211.1422, 1153.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor, 6-keto-PGF1?","Annotations":"2,3-dinor, 6-keto-PGF1? [ C18 H30 O6, overall=64.00, db=64.00, Lipid ID=LMFA03010089, METLIN ID=36156 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor, 6-keto-PGF1?","Ionization mode":"+","Mass":"359.2306","Retention Time":"1.0639999","Score":"64","KEGG ID":"","MS1 Composite Spectrum":"(360.2379, 3382.8)(361.2414, 1207.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"5","HMP ID":"","LMP ID":"LMFA03010089"},{"Metabolite":"2,4,6,8,10-dodecapentaenal","Annotations":"2,4,6,8,10-dodecapentaenal [ C12 H14 O, overall=37.44, db=37.44, Lipid ID=LMFA06000073, METLIN ID=75350 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,6,8,10-dodecapentaenal","Ionization mode":"+","Mass":"174.1049","Retention Time":"1.6646","Score":"37.44","KEGG ID":"","MS1 Composite Spectrum":"(197.0932, 1086.83)(175.1132, 4313.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O","Frequency":"5","HMP ID":"","LMP ID":"LMFA06000073"},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=58.80, db=58.80, 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":"220.0943","Retention Time":"6.0582","Score":"58.8","KEGG ID":"","MS1 Composite Spectrum":"(221.1024, 2854.92)(222.1109, 793.27)(238.1264, 1376.52)(441.1961, 9410.8)(442.1989, 1878.76)(443.2011, 807.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2,5-Dichloro-4-oxohex-2-enedioate +5.9761996","Annotations":"2,5-Dichloro-4-oxohex-2-enedioate [ C6 H4 Cl2 O5, overall=57.13, db=57.13, KEGG ID=C12835, METLIN ID=69492 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,5-Dichloro-4-oxohex-2-enedioate +5.9761996","Ionization mode":"+","Mass":"225.9443","Retention Time":"5.9761996","Score":"57.13","KEGG ID":"C12835","MS1 Composite Spectrum":"(226.9516, 11282.76)(227.9547, 1030.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2,5-undecadienal +7.4126","Annotations":"2,5-undecadienal [ C11 H18 O, overall=73.37, db=73.37, METLIN ID=36588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,5-undecadienal +7.4126","Ionization mode":"+","Mass":"188.1165","Retention Time":"7.4126","Score":"73.37","KEGG ID":"","MS1 Composite Spectrum":"(189.1238, 8381.05)(190.1365, 1362.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O","Frequency":"5","HMP ID":"","LMP ID":""},{"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=79.48, db=79.48, 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":"528.3311","Retention Time":"1.8096001","Score":"79.48","KEGG ID":"","MS1 Composite Spectrum":"(529.3385, 7216.83)(530.3434, 2727.4)(531.349, 722.14)(546.3706, 526.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O9","Frequency":"5","HMP ID":"","LMP ID":"LMST01031079"},{"Metabolite":"276.9668@2.7870002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"276.9668@2.7870002","Ionization mode":"+","Mass":"276.9668","Retention Time":"2.7870002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(277.9748, 3224.23)(278.9766, 1060.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","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=60.56, db=60.56, 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":"526.9884","Retention Time":"7.6535997","Score":"60.56","KEGG ID":"","MS1 Composite Spectrum":"(527.9956, 12630.48)(528.9995, 725.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N5 O15 P3","Frequency":"5","HMP ID":"HMDB01073","LMP ID":""},{"Metabolite":"2-Amino-5-oxohexanoate","Annotations":"2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=99.71, db=99.71, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-5-oxohexanoate","Ionization mode":"+","Mass":"145.0739","Retention Time":"6.4882","Score":"99.71","KEGG ID":"C05825","MS1 Composite Spectrum":"(168.0633, 39550.89)(169.0661, 3344.94)(313.1383, 2132.57)(314.1393, 690.05)(146.0813, 674696.6)(147.0845, 49151.13)(148.0907, 3709.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-8-oxo-9,10-epoxy-decanoic acid +2.8276","Annotations":"2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=82.56, db=82.56, KEGG ID=C12027, METLIN ID=35859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-8-oxo-9,10-epoxy-decanoic acid +2.8276","Ionization mode":"+","Mass":"215.116","Retention Time":"2.8276","Score":"82.56","KEGG ID":"C12027","MS1 Composite Spectrum":"(238.1073, 1479.31)(216.1233, 10204.18)(217.1252, 1418.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-docosanoic acid +1.0406001","Annotations":"2-oxo-docosanoic acid [ C22 H42 O3, overall=47.57, db=47.57, METLIN ID=35830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-docosanoic acid +1.0406001","Ionization mode":"+","Mass":"354.313","Retention Time":"1.0406001","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(355.3208, 2623.08)(372.3442, 1557.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-docosanoic acid +4.238","Annotations":"2-oxo-docosanoic acid [ C22 H42 O3, overall=83.24, db=83.24, METLIN ID=35830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-docosanoic acid +4.238","Ionization mode":"+","Mass":"371.3396","Retention Time":"4.238","Score":"83.24","KEGG ID":"","MS1 Composite Spectrum":"(372.3469, 8568.37)(373.35, 2215.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Phenylbutyramide","Annotations":"2-Phenylbutyramide [ C10 H13 N O, overall=62.09, db=62.09, CAS ID=90-26-6, METLIN ID=2085 ]","CAS Number":"90-26-6","ChEBI ID":"","Compound Name":"2-Phenylbutyramide","Ionization mode":"+","Mass":"163.0999","Retention Time":"5.0096","Score":"62.09","KEGG ID":"","MS1 Composite Spectrum":"(164.107, 6748.93)(165.1098, 1839.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +6.2402","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=83.29, db=83.29, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +6.2402","Ionization mode":"+","Mass":"145.1101","Retention Time":"6.2402","Score":"83.29","KEGG ID":"","MS1 Composite Spectrum":"(146.1174, 25498.55)(147.1196, 2735.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-tridecene-4,7-diynal","Annotations":"2-tridecene-4,7-diynal [ C13 H16 O, overall=71.51, db=71.51, Lipid ID=LMFA06000077, METLIN ID=75354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-tridecene-4,7-diynal","Ionization mode":"+","Mass":"210.1031","Retention Time":"1.1102","Score":"71.51","KEGG ID":"","MS1 Composite Spectrum":"(211.1104, 6856.14)(212.1141, 685.58)(213.1117, 595.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O","Frequency":"5","HMP ID":"","LMP ID":"LMFA06000077"},{"Metabolite":"3-(6'-Methylthio)hexylmalic acid +2.389","Annotations":"3-(6'-Methylthio)hexylmalic acid [ C11 H20 O5 S, overall=85.14, db=85.14, CAS ID=, KEGG ID=C17227, METLIN ID=64506 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(6'-Methylthio)hexylmalic acid +2.389","Ionization mode":"+","Mass":"281.1289","Retention Time":"2.389","Score":"85.14","KEGG ID":"C17227","MS1 Composite Spectrum":"(282.1361, 19692.72)(283.1417, 2725.6)(284.1363, 2193.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"336.2449@1.2414","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"336.2449@1.2414","Ionization mode":"+","Mass":"336.2449","Retention Time":"1.2414","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(337.2522, 4783.68)(338.249, 2122.56)(339.2536, 1304.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-Aminobenzamide","Annotations":"3-Aminobenzamide [ C7 H8 N2 O, overall=83.54, db=83.54, CAS ID=3544-24-9, METLIN ID=44363 ]","CAS Number":"3544-24-9","ChEBI ID":"","Compound Name":"3-Aminobenzamide","Ionization mode":"+","Mass":"136.0636","Retention Time":"6.2732","Score":"83.54","KEGG ID":"","MS1 Composite Spectrum":"(137.0708, 13158.85)(138.0735, 1586.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine +6.4708","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=76.61, db=76.61, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +6.4708","Ionization mode":"+","Mass":"159.09","Retention Time":"6.4708","Score":"76.61","KEGG ID":"C02636","MS1 Composite Spectrum":"(182.0824, 1328.33)(160.0973, 7680.46)(161.0984, 921.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-methoxy Prostaglandin F1?","Annotations":"3-methoxy Prostaglandin F1? [ C21 H38 O6, overall=33.17, db=33.17, CAS ID=54432-43-8, METLIN ID=45613 ]","CAS Number":"54432-43-8","ChEBI ID":"","Compound Name":"3-methoxy Prostaglandin F1?","Ionization mode":"+","Mass":"403.2939","Retention Time":"1.0882","Score":"33.17","KEGG ID":"","MS1 Composite Spectrum":"(404.3036, 1921.71)(405.3017, 1025.26)(406.3148, 1283.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H38 O6","Frequency":"5","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=67.16, db=67.16, KEGG ID=C15107, METLIN ID=70600 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Methoxyestra-1,3,5(10),16-tetraene","Ionization mode":"+","Mass":"290.1654","Retention Time":"1.3262","Score":"67.16","KEGG ID":"C15107","MS1 Composite Spectrum":"(291.1726, 2685.34)(292.1746, 777.71)(293.1799, 1160.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-O-Methylrimiterol +7.7005997","Annotations":"3-O-Methylrimiterol [ C13 H19 N O3, overall=63.17, db=63.17, CAS ID=32459-45-3, METLIN ID=2336 ]","CAS Number":"32459-45-3","ChEBI ID":"","Compound Name":"3-O-Methylrimiterol +7.7005997","Ionization mode":"+","Mass":"259.1174","Retention Time":"7.7005997","Score":"63.17","KEGG ID":"","MS1 Composite Spectrum":"(260.1248, 4329.53)(261.1289, 1182.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-nonanoic acid +4.9768","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=53.93, db=53.93, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +4.9768","Ionization mode":"+","Mass":"189.1366","Retention Time":"4.9768","Score":"53.93","KEGG ID":"","MS1 Composite Spectrum":"(190.1439, 4092.24)(191.1534, 734.39)(192.1447, 975.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3S-hydroxy-dodecanoic acid","Annotations":"3S-hydroxy-dodecanoic acid [ C12 H24 O3, overall=72.03, db=72.03, METLIN ID=35607 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3S-hydroxy-dodecanoic acid","Ionization mode":"+","Mass":"216.173","Retention Time":"1.4094","Score":"72.03","KEGG ID":"","MS1 Composite Spectrum":"(455.3326, 1055.11)(217.1803, 4797.17)(218.1829, 513.32)(219.1883, 567.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"415.3584@1.0352","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"415.3584@1.0352","Ionization mode":"+","Mass":"415.3584","Retention Time":"1.0352","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(416.3661, 2401.16)(417.3702, 1297.14)(418.3689, 900.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"450.7729@6.198","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"450.7729@6.198","Ionization mode":"+","Mass":"450.7729","Retention Time":"6.198","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(451.7804, 12052.79)(452.7816, 2728.4)(902.5522, 5604.28)(903.5555, 2643.88)(904.5574, 830.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"486.7929@6.0576","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"486.7929@6.0576","Ionization mode":"+","Mass":"486.7929","Retention Time":"6.0576","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(487.8002, 6638.78)(488.8039, 1020.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"495.7987@6.2128","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"495.7987@6.2128","Ionization mode":"+","Mass":"495.7987","Retention Time":"6.2128","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(496.8059, 12158.19)(497.8053, 1496.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=98.34, db=98.34, 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":"161.0481","Retention Time":"1.4394001","Score":"98.34","KEGG ID":"C16716","MS1 Composite Spectrum":"(162.0554, 313569.66)(163.0588, 33458.37)(164.0638, 3165.76)(323.1029, 24869.46)(324.1057, 6091.79)(325.1094, 1230.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylaminobutyrate +6.4024","Annotations":"4-Methylaminobutyrate [ C5 H11 N O2, overall=87.62, db=87.62, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ]","CAS Number":"1119-48-8","ChEBI ID":"","Compound Name":"4-Methylaminobutyrate +6.4024","Ionization mode":"+","Mass":"117.0788","Retention Time":"6.4024","Score":"87.62","KEGG ID":"C15987","MS1 Composite Spectrum":"(118.0861, 46027.7)(119.089, 3005.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-octenal","Annotations":"4-octenal [ C8 H14 O, overall=44.05, db=44.05, Lipid ID=LMFA06000031, METLIN ID=36551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-octenal","Ionization mode":"+","Mass":"126.1042","Retention Time":"1.1976","Score":"44.05","KEGG ID":"","MS1 Composite Spectrum":"(149.0951, 1253.06)(275.1989, 1025.53)(127.1123, 1361.56)(270.242, 1798.4)(253.2162, 665.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O","Frequency":"5","HMP ID":"","LMP ID":"LMFA06000031"},{"Metabolite":"4-oxo capric acid","Annotations":"4-oxo capric acid [ C10 H18 O3, overall=47.06, db=47.06, Lipid ID=LMFA01060029, METLIN ID=35723 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-oxo capric acid","Ionization mode":"+","Mass":"186.1281","Retention Time":"1.1968","Score":"47.06","KEGG ID":"","MS1 Composite Spectrum":"(209.1197, 1565.16)(395.2408, 727.88)(187.1332, 3507.77)(390.284, 812.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA01060029"},{"Metabolite":"4Z-tetradecenoic acid","Annotations":"4Z-tetradecenoic acid [ C14 H26 O2, overall=43.09, db=43.09, METLIN ID=34912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4Z-tetradecenoic acid","Ionization mode":"+","Mass":"226.193","Retention Time":"1.0866001","Score":"43.09","KEGG ID":"","MS1 Composite Spectrum":"(475.3772, 847.22)(227.201, 2639.86)(228.1962, 856.99)(244.2262, 1237.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"508.8061@6.1822004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"508.8061@6.1822004","Ionization mode":"+","Mass":"508.8061","Retention Time":"6.1822004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(509.8133, 7136.65)(510.8163, 953.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"526.6542@7.5973997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"526.6542@7.5973997","Ionization mode":"+","Mass":"526.6542","Retention Time":"7.5973997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(527.6615, 9703.6)(528.6649, 1848.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"659.5332@1.024","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"659.5332@1.024","Ionization mode":"+","Mass":"659.5332","Retention Time":"1.024","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(682.5231, 3489.38)(683.5296, 1406.25)(684.5414, 2331.72)(685.5511, 826.38)(686.5571, 1033.1)(660.5415, 1957.14)(661.542, 1429.14)(662.5251, 520.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"6E-nonenoic acid","Annotations":"6E-nonenoic acid [ C9 H16 O2, overall=82.84, db=82.84, METLIN ID=35101 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6E-nonenoic acid","Ionization mode":"+","Mass":"156.1149","Retention Time":"1.162","Score":"82.84","KEGG ID":"","MS1 Composite Spectrum":"(335.2216, 1151.25)(157.1222, 1179.41)(330.2635, 1076.66)(313.2371, 3912.3)(314.2398, 860.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"708.7627@8.960199","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"708.7627@8.960199","Ionization mode":"+","Mass":"708.7627","Retention Time":"8.960199","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(709.77, 5140.96)(710.7717, 1679.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylxanthine +2.0888","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=53.50, db=53.50, 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 +2.0888","Ionization mode":"+","Mass":"166.0496","Retention Time":"2.0888","Score":"53.5","KEGG ID":"C16353","MS1 Composite Spectrum":"(167.0566, 6845.44)(168.0651, 1197.12)(350.1295, 781.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"5","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"8-(5-hexyl-furan-2-yl)-octanoic acid","Annotations":"8-(5-hexyl-furan-2-yl)-octanoic acid [ C18 H30 O3, overall=77.14, db=77.14, KEGG ID=C13798, METLIN ID=35959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-(5-hexyl-furan-2-yl)-octanoic acid","Ionization mode":"+","Mass":"294.2196","Retention Time":"1.2878001","Score":"77.14","KEGG ID":"C13798","MS1 Composite Spectrum":"(295.2273, 7543.69)(296.2312, 1940.94)(312.2526, 1842.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"8?-Hydroxycarapin, 3,8-Hemiacetal","Annotations":"8?-Hydroxycarapin, 3,8-Hemiacetal [ C27 H32 O8, overall=62.62, db=62.62, CAS ID=, METLIN ID=43974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8?-Hydroxycarapin, 3,8-Hemiacetal","Ionization mode":"+","Mass":"484.2128","Retention Time":"6.0582","Score":"62.62","KEGG ID":"","MS1 Composite Spectrum":"(485.2204, 13928.84)(486.2242, 2540.02)(487.2249, 948.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"845.2832@1.0168","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"845.2832@1.0168","Ionization mode":"+","Mass":"845.2832","Retention Time":"1.0168","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(846.2905, 1013.08)(847.2934, 1062.29)(848.2773, 2216.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"906.2523@1.0225999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"906.2523@1.0225999","Ionization mode":"+","Mass":"906.2523","Retention Time":"1.0225999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(907.2596, 7448.0)(908.2556, 8488.88)(909.2521, 5330.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"AG-99","Annotations":"AG-99 [ C10 H8 N2 O3, overall=69.07, db=69.07, CAS ID=122520-85-8, METLIN ID=45248 ]","CAS Number":"122520-85-8","ChEBI ID":"","Compound Name":"AG-99","Ionization mode":"+","Mass":"221.0808","Retention Time":"2.9397998","Score":"69.07","KEGG ID":"","MS1 Composite Spectrum":"(222.0876, 10522.17)(223.0945, 1757.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Pro +7.4105997","Annotations":"Ala Pro [ C8 H14 N2 O3, overall=68.50, db=68.50, METLIN ID=23860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Pro +7.4105997","Ionization mode":"+","Mass":"186.1004","Retention Time":"7.4105997","Score":"68.5","KEGG ID":"","MS1 Composite Spectrum":"(187.1077, 9193.77)(188.1134, 1487.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Ammodendrine","Annotations":"Ammodendrine [ C12 H20 N2 O, overall=72.44, db=72.44, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ]","CAS Number":"494-15-5","ChEBI ID":"","Compound Name":"Ammodendrine","Ionization mode":"+","Mass":"230.1379","Retention Time":"6.6704","Score":"72.44","KEGG ID":"C10125","MS1 Composite Spectrum":"(231.1457, 4079.78)(232.151, 785.59)(461.283, 1241.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Anhalonidine","Annotations":"Anhalonidine [ C12 H17 N O3, overall=64.97, db=64.97, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine","Ionization mode":"+","Mass":"223.1253","Retention Time":"6.5648003","Score":"64.97","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.1281, 5612.98)(225.1302, 1429.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"A-Norpregn-3(5)-ene-2,20-dione +1.341","Annotations":"A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=96.73, db=96.73, KEGG ID=C15263, METLIN ID=70740 ]","CAS Number":"","ChEBI ID":"","Compound Name":"A-Norpregn-3(5)-ene-2,20-dione +1.341","Ionization mode":"+","Mass":"300.2088","Retention Time":"1.341","Score":"96.73","KEGG ID":"C15263","MS1 Composite Spectrum":"(301.2164, 12858.19)(302.2202, 3288.53)(303.2246, 425.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"benzylazanium +5.4168005","Annotations":"benzylazanium [ C7 H9 N, overall=86.14, db=86.14, CAS ID=100-46-9, KEGG ID=C15562, METLIN ID=24056 ]","CAS Number":"100-46-9","ChEBI ID":"","Compound Name":"benzylazanium +5.4168005","Ionization mode":"+","Mass":"107.0734","Retention Time":"5.4168005","Score":"86.14","KEGG ID":"C15562","MS1 Composite Spectrum":"(108.0807, 25201.87)(109.0831, 2353.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin","Annotations":"Bestatin [ C16 H24 N2 O4, overall=66.98, db=66.98, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin","Ionization mode":"+","Mass":"308.1737","Retention Time":"2.9694","Score":"66.98","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.1625, 1026.46)(309.182, 3688.41)(310.1841, 1174.34)(311.1832, 529.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +3.1152","Annotations":"Bestatin [ C16 H24 N2 O4, overall=83.85, db=83.85, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +3.1152","Ionization mode":"+","Mass":"308.1743","Retention Time":"3.1152","Score":"83.85","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.1628, 1044.12)(309.1815, 4130.35)(310.1836, 970.78)(311.185, 388.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +1.1004","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=83.67, db=83.67, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +1.1004","Ionization mode":"+","Mass":"226.121","Retention Time":"1.1004","Score":"83.67","KEGG ID":"C19142","MS1 Composite Spectrum":"(249.1096, 1975.26)(227.1283, 14240.87)(228.1318, 2268.47)(244.1551, 1751.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H16 N4 O +1.6906","Annotations":"[ C10 H16 N4 O, overall=38.14, db=0.00, mfg=76.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H16 N4 O +1.6906","Ionization mode":"+","Mass":"208.1316","Retention Time":"1.6906","Score":"38.14","KEGG ID":"","MS1 Composite Spectrum":"(231.1215, 4459.78)(209.1388, 8563.14)(210.1476, 876.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H11 N5","Annotations":"[ C13 H11 N5, overall=35.39, db=0.00, mfg=70.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H11 N5","Ionization mode":"+","Mass":"237.1006","Retention Time":"1.9576","Score":"35.39","KEGG ID":"","MS1 Composite Spectrum":"(238.1076, 5475.59)(239.1113, 1295.7)(255.1331, 676.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H11 N5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H13 N O3","Annotations":"[ C13 H13 N O3, overall=42.72, db=0.00, mfg=85.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H13 N O3","Ionization mode":"+","Mass":"231.0901","Retention Time":"3.33","Score":"42.72","KEGG ID":"","MS1 Composite Spectrum":"(254.0813, 901.0)(232.0972, 11462.91)(233.1011, 1644.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 N9 O","Annotations":"[ C13 H14 N9 O, overall=41.69, db=0.00, mfg=83.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 N9 O","Ionization mode":"+","Mass":"312.1325","Retention Time":"2.6383998","Score":"41.69","KEGG ID":"","MS1 Composite Spectrum":"(335.1218, 1055.72)(313.1398, 11957.81)(314.1424, 2481.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N9 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H15 N5 O2","Annotations":"[ C14 H15 N5 O2, overall=33.94, db=0.00, mfg=67.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H15 N5 O2","Ionization mode":"+","Mass":"285.122","Retention Time":"1.9568001","Score":"33.94","KEGG ID":"","MS1 Composite Spectrum":"(308.1112, 3019.85)(309.118, 735.69)(286.1293, 2994.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H15 N5 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H18 N3 O","Annotations":"[ C14 H18 N3 O, overall=23.63, db=0.00, mfg=47.25 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H18 N3 O","Ionization mode":"+","Mass":"244.1426","Retention Time":"6.5768","Score":"23.63","KEGG ID":"","MS1 Composite Spectrum":"(267.1339, 687.62)(245.1501, 25639.72)(246.1481, 11146.85)(247.1429, 1973.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H21 N2","Annotations":"[ C15 H21 N2, overall=23.73, db=0.00, mfg=47.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H21 N2","Ionization 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Spectrum":"(322.2581, 3867.63)(323.258, 2306.95)(339.285, 1261.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H42 N15 O7","Annotations":"[ C16 H42 N15 O7, overall=31.02, db=0.00, mfg=62.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H42 N15 O7","Ionization mode":"+","Mass":"556.3396","Retention Time":"7.8612","Score":"31.02","KEGG ID":"","MS1 Composite Spectrum":"(557.3469, 10214.95)(558.3481, 857.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H42 N15 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H22 N O2 +1.2806002","Annotations":"[ C17 H22 N O2, overall=24.38, db=0.00, mfg=48.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H22 N O2 +1.2806002","Ionization mode":"+","Mass":"272.1634","Retention Time":"1.2806002","Score":"24.38","KEGG ID":"","MS1 Composite Spectrum":"(295.1534, 1546.11)(273.1732, 1347.17)(290.1972, 2443.22)(291.1989, 846.28)(545.3441, 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1325.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H105 N5 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C57 H67 N S2","Annotations":"[ C57 H67 N S2, overall=42.81, db=0.00, mfg=85.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C57 H67 N S2","Ionization mode":"+","Mass":"829.4713","Retention Time":"1.2442","Score":"42.81","KEGG ID":"","MS1 Composite Spectrum":"(830.4786, 4470.08)(831.4819, 2642.15)(832.4843, 1517.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H67 N S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H12","Annotations":"[ C7 H12, overall=23.29, db=0.00, mfg=46.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H12","Ionization mode":"+","Mass":"96.0959","Retention Time":"1.1478001","Score":"23.29","KEGG ID":"","MS1 Composite Spectrum":"(119.0854, 9390.95)(120.0919, 1661.3)(97.1008, 2595.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14 N6 O6","Annotations":"[ C9 H14 N6 O6, overall=48.75, db=0.00, mfg=97.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14 N6 O6","Ionization mode":"+","Mass":"302.0978","Retention Time":"5.6846","Score":"48.75","KEGG ID":"","MS1 Composite Spectrum":"(303.1051, 48821.41)(304.1084, 5912.62)(305.1109, 1308.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N6 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H17 N3 O","Annotations":"[ C9 H17 N3 O, overall=43.21, db=0.00, mfg=86.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H17 N3 O","Ionization mode":"+","Mass":"183.1374","Retention Time":"3.3364003","Score":"43.21","KEGG ID":"","MS1 Composite Spectrum":"(184.1446, 19851.9)(185.148, 2406.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cinobufotalin","Annotations":"Cinobufotalin [ C26 H34 O7, overall=50.41, db=50.41, CAS ID=1108-68-5, KEGG ID=C16932, METLIN ID=71444 ]","CAS Number":"1108-68-5","ChEBI ID":"","Compound Name":"Cinobufotalin","Ionization mode":"+","Mass":"475.2612","Retention Time":"1.5718","Score":"50.41","KEGG ID":"C16932","MS1 Composite Spectrum":"(476.2684, 5270.03)(477.2703, 1156.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester +1.1653999","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=67.72, db=67.72, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester +1.1653999","Ionization mode":"+","Mass":"210.126","Retention Time":"1.1653999","Score":"67.72","KEGG ID":"","MS1 Composite Spectrum":"(233.115, 973.62)(211.1331, 14497.35)(212.1388, 2990.48)(228.161, 1512.34)(421.254, 724.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"dexpanthenol","Annotations":"dexpanthenol [ C9 H19 N O4, overall=49.68, db=49.68, CAS ID=81-13-0, KEGG ID=C05944, METLIN ID=3978 ]","CAS Number":"81-13-0","ChEBI ID":"","Compound Name":"dexpanthenol","Ionization mode":"+","Mass":"205.1324","Retention Time":"1.1807998","Score":"49.68","KEGG ID":"C05944","MS1 Composite Spectrum":"(206.1391, 4209.22)(207.1392, 2002.95)(223.1689, 1482.25)(411.2724, 643.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Diaziquone","Annotations":"Diaziquone [ C18 H22 N2 O6, overall=81.67, db=81.67, CAS ID=57998-68-2, METLIN ID=44225 ]","CAS Number":"57998-68-2","ChEBI ID":"","Compound Name":"Diaziquone","Ionization mode":"+","Mass":"362.1482","Retention Time":"1.4014","Score":"81.67","KEGG ID":"","MS1 Composite Spectrum":"(363.1554, 4315.0)(364.1572, 958.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +2.9492","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=82.02, db=82.02, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +2.9492","Ionization mode":"+","Mass":"268.1423","Retention Time":"2.9492","Score":"82.02","KEGG ID":"","MS1 Composite Spectrum":"(269.1496, 5341.18)(270.1529, 1033.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Diminazene","Annotations":"Diminazene [ C14 H15 N7, overall=79.96, db=79.96, CAS ID=536-71-0, KEGG ID=C18388, METLIN ID=72197 ]","CAS Number":"536-71-0","ChEBI ID":"","Compound Name":"Diminazene","Ionization mode":"+","Mass":"298.1642","Retention Time":"6.554","Score":"79.96","KEGG ID":"C18388","MS1 Composite Spectrum":"(299.1717, 12597.27)(300.1732, 2568.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H15 N7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Estradiol Cypionate","Annotations":"Estradiol Cypionate [ C26 H36 O3, overall=74.19, db=74.19, CAS ID=313-06-4, KEGG ID=C14640, METLIN ID=44160 ]","CAS Number":"313-06-4","ChEBI ID":"","Compound Name":"Estradiol Cypionate","Ionization mode":"+","Mass":"396.2646","Retention Time":"1.0792","Score":"74.19","KEGG ID":"C14640","MS1 Composite Spectrum":"(397.2722, 5014.56)(398.2782, 1257.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Fortimicin AP","Annotations":"Fortimicin AP [ C14 H30 N4 O5, overall=38.71, db=38.71, KEGG ID=C17975, METLIN ID=71971 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fortimicin AP","Ionization mode":"+","Mass":"351.2516","Retention Time":"1.4222","Score":"38.71","KEGG ID":"C17975","MS1 Composite Spectrum":"(352.2589, 6985.18)(353.2618, 2194.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 N4 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ala Ala","Annotations":"Glu Ala Ala [ C11 H19 N3 O6, overall=74.94, db=74.94, METLIN ID=18795 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ala Ala","Ionization mode":"+","Mass":"289.1281","Retention Time":"6.7624","Score":"74.94","KEGG ID":"","MS1 Composite Spectrum":"(290.1349, 6217.6)(291.1386, 1253.68)(307.1639, 1060.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N3 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gossypetin 8-glucuronide","Annotations":"Gossypetin 8-glucuronide [ C21 H18 O14, overall=82.69, db=82.69, Lipid ID=LMPK12113199, METLIN ID=51611 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gossypetin 8-glucuronide","Ionization mode":"+","Mass":"494.0685","Retention Time":"2.8874","Score":"82.69","KEGG ID":"","MS1 Composite Spectrum":"(495.0761, 7299.32)(496.0792, 1294.64)(497.078, 691.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 O14","Frequency":"5","HMP ID":"","LMP ID":"LMPK12113199"},{"Metabolite":"Granisetron metabolite 3","Annotations":"Granisetron metabolite 3 [ C18 H24 N4 O2, overall=67.18, db=67.18, CAS ID=, METLIN ID=3147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 3","Ionization mode":"+","Mass":"345.2149","Retention Time":"4.335","Score":"67.18","KEGG ID":"","MS1 Composite Spectrum":"(346.2219, 3048.93)(347.2265, 875.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Heptabarbital","Annotations":"Heptabarbital [ C13 H18 N2 O3, overall=70.59, db=70.59, CAS ID=509-86-4, KEGG ID=C17725, METLIN ID=71883 ]","CAS Number":"509-86-4","ChEBI ID":"","Compound Name":"Heptabarbital","Ionization mode":"+","Mass":"250.1317","Retention Time":"7.0287995","Score":"70.59","KEGG ID":"C17725","MS1 Composite Spectrum":"(251.1387, 4466.45)(252.1417, 1111.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Heptanoic acid","Annotations":"Heptanoic acid [ C7 H14 O2, overall=44.53, db=44.53, Lipid ID=LMFA01010007, CAS ID=111-14-8, KEGG ID=C05799, METLIN ID=5636, HMP ID=HMDB00666 ]","CAS Number":"111-14-8","ChEBI ID":"","Compound Name":"Heptanoic acid","Ionization mode":"+","Mass":"130.1017","Retention Time":"1.2545999","Score":"44.53","KEGG ID":"C05799","MS1 Composite Spectrum":"(153.0914, 2793.51)(154.0869, 523.81)(283.1925, 1274.41)(131.1071, 1823.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O2","Frequency":"5","HMP ID":"HMDB00666","LMP ID":"LMFA01010007"},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +2.6581998","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=66.31, db=66.31, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +2.6581998","Ionization mode":"+","Mass":"227.116","Retention Time":"2.6581998","Score":"66.31","KEGG ID":"","MS1 Composite Spectrum":"(228.1233, 4206.31)(229.1227, 830.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Indicumenone","Annotations":"Indicumenone [ C15 H24 O3, overall=45.77, db=45.77, KEGG ID=C17612, METLIN ID=71816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indicumenone","Ionization mode":"+","Mass":"252.1727","Retention Time":"1.113","Score":"45.77","KEGG ID":"C17612","MS1 Composite Spectrum":"(253.1805, 2110.88)(270.2071, 1417.05)(522.3788, 766.58)(505.352, 1239.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Irinotecan","Annotations":"Irinotecan [ C33 H38 N4 O6, overall=66.02, db=66.02, CAS ID=97682-44-5, KEGG ID=C16641, METLIN ID=71278 ]","CAS Number":"97682-44-5","ChEBI ID":"","Compound Name":"Irinotecan","Ionization mode":"+","Mass":"586.279","Retention Time":"1.6818001","Score":"66.02","KEGG ID":"C16641","MS1 Composite Spectrum":"(587.2862, 4338.66)(588.2887, 2081.58)(589.2998, 1209.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N4 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Isodomoic acid A +1.5122","Annotations":"Isodomoic acid A [ C15 H21 N O6, overall=81.31, db=81.31, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ]","CAS Number":"101899-44-9","ChEBI ID":"","Compound Name":"Isodomoic acid A +1.5122","Ionization mode":"+","Mass":"311.1372","Retention Time":"1.5122","Score":"81.31","KEGG ID":"C20027","MS1 Composite Spectrum":"(312.1445, 29071.43)(313.1483, 5978.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Isonicotineamide +1.7034","Annotations":"Isonicotineamide [ C6 H6 N2 O, overall=87.66, db=87.66, CAS ID=1453-82-3, KEGG ID=C02421, METLIN ID=65768 ]","CAS Number":"1453-82-3","ChEBI ID":"","Compound Name":"Isonicotineamide +1.7034","Ionization mode":"+","Mass":"122.0481","Retention Time":"1.7034","Score":"87.66","KEGG ID":"C02421","MS1 Composite Spectrum":"(123.0553, 48863.33)(124.0576, 3688.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +1.4086","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=75.30, db=75.30, 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 +1.4086","Ionization mode":"+","Mass":"590.3104","Retention Time":"1.4086","Score":"75.3","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3173, 30541.46)(592.3206, 10069.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"5","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.6811996","Annotations":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=85.33, db=85.33, CAS ID=6739-31-7, METLIN ID=1219 ]","CAS Number":"6739-31-7","ChEBI ID":"","Compound Name":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.6811996","Ionization mode":"+","Mass":"225.1006","Retention Time":"6.6811996","Score":"85.33","KEGG ID":"","MS1 Composite Spectrum":"(226.1078, 23984.73)(227.1116, 3175.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-Dopa +6.4378","Annotations":"L-Dopa [ C9 H11 N O4, overall=85.85, db=85.85, 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 +6.4378","Ionization mode":"+","Mass":"197.069","Retention Time":"6.4378","Score":"85.85","KEGG ID":"C00355","MS1 Composite Spectrum":"(198.0763, 14420.73)(199.08, 1686.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4","Frequency":"5","HMP ID":"HMDB00181","LMP ID":""},{"Metabolite":"Leu Asp","Annotations":"Leu Asp [ C10 H18 N2 O5, overall=72.66, db=72.66, METLIN ID=23753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Asp","Ionization mode":"+","Mass":"246.1223","Retention Time":"6.55","Score":"72.66","KEGG ID":"","MS1 Composite Spectrum":"(247.1288, 8629.24)(248.1344, 1484.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Leupeptin +1.3506","Annotations":"Leupeptin [ C20 H38 N6 O4, overall=67.66, db=67.66, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ]","CAS Number":"24365-47-7","ChEBI ID":"","Compound Name":"Leupeptin +1.3506","Ionization mode":"+","Mass":"426.2971","Retention Time":"1.3506","Score":"67.66","KEGG ID":"C01591","MS1 Composite Spectrum":"(449.2891, 2289.51)(450.2931, 1191.34)(427.3033, 3227.93)(428.3056, 1330.54)(429.3054, 1003.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 N6 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-Glutamic acid dibutyl ester","Annotations":"L-Glutamic acid dibutyl ester [ C13 H25 N O4, overall=26.25, db=26.25, 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":"254.2245","Retention Time":"1.1508","Score":"26.25","KEGG ID":"","MS1 Composite Spectrum":"(277.2118, 2634.12)(278.2068, 1166.45)(255.2322, 2030.64)(256.2263, 937.52)(257.224, 1832.05)(272.2571, 1057.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Linoleoyl Ethanolamide","Annotations":"Linoleoyl Ethanolamide [ C20 H37 N O2, overall=76.35, db=76.35, 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":"323.2819","Retention Time":"1.2219999","Score":"76.35","KEGG ID":"","MS1 Composite Spectrum":"(324.2897, 7279.52)(325.2924, 2137.79)(341.3146, 2372.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H37 N O2","Frequency":"5","HMP ID":"HMDB12252","LMP ID":"LMFA08040004"},{"Metabolite":"L-isoleucyl-L-proline +8.121401","Annotations":"L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=99.07, db=99.07, METLIN ID=62022, HMP ID=HMDB11174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-isoleucyl-L-proline +8.121401","Ionization mode":"+","Mass":"228.1478","Retention Time":"8.121401","Score":"99.07","KEGG ID":"","MS1 Composite Spectrum":"(229.1551, 331534.0)(230.1583, 43218.14)(231.1607, 5186.12)(232.1596, 375.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3","Frequency":"5","HMP ID":"HMDB11174","LMP ID":""},{"Metabolite":"Lithocholic acid glycine conjugate","Annotations":"Lithocholic acid glycine conjugate [ C26 H43 N O4, overall=95.06, db=95.06, 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":"433.3192","Retention Time":"1.1824","Score":"95.06","KEGG ID":"C15557","MS1 Composite Spectrum":"(434.3262, 10061.04)(435.3296, 3422.89)(436.3353, 461.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O4","Frequency":"5","HMP ID":"HMDB00698","LMP ID":"LMST05030009"},{"Metabolite":"L-O-Methylthreonine +7.0216","Annotations":"L-O-Methylthreonine [ C5 H11 N O3, overall=86.78, db=86.78, CAS ID=88642-93-7, METLIN ID=44769 ]","CAS Number":"88642-93-7","ChEBI ID":"","Compound Name":"L-O-Methylthreonine +7.0216","Ionization mode":"+","Mass":"133.0736","Retention Time":"7.0216","Score":"86.78","KEGG ID":"","MS1 Composite Spectrum":"(134.0809, 24265.77)(135.0849, 1383.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-proline +2.6462","Annotations":"L-prolyl-L-proline [ C10 H16 N2 O3, overall=60.10, db=60.10, METLIN ID=62027, HMP ID=HMDB11180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-proline +2.6462","Ionization mode":"+","Mass":"212.1169","Retention Time":"2.6462","Score":"60.1","KEGG ID":"","MS1 Composite Spectrum":"(213.1239, 5910.56)(214.1273, 1671.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3","Frequency":"5","HMP ID":"HMDB11180","LMP ID":""},{"Metabolite":"Lys Lys Lys +1.227","Annotations":"Lys Lys Lys [ C18 H38 N6 O4, overall=52.75, db=52.75, METLIN ID=18451 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Lys +1.227","Ionization mode":"+","Mass":"419.3241","Retention Time":"1.227","Score":"52.75","KEGG ID":"","MS1 Composite Spectrum":"(420.3314, 6858.18)(421.3344, 2151.21)(422.3419, 1195.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N6 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Mandelonitrile","Annotations":"Mandelonitrile [ C8 H7 N O, overall=32.92, db=32.92, CAS ID=532-28-5, KEGG ID=C00561, METLIN ID=63621 ]","CAS Number":"532-28-5","ChEBI ID":"","Compound Name":"Mandelonitrile","Ionization mode":"+","Mass":"133.0531","Retention Time":"1.2116","Score":"32.92","KEGG ID":"C00561","MS1 Composite Spectrum":"(134.0602, 7677.32)(135.0708, 2286.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Methenamine","Annotations":"Methenamine [ C6 H12 N4, overall=60.93, db=60.93, CAS ID=100-97-0, METLIN ID=43250 ]","CAS Number":"100-97-0","ChEBI ID":"","Compound Name":"Methenamine","Ionization mode":"+","Mass":"140.1057","Retention Time":"7.5878005","Score":"60.93","KEGG ID":"","MS1 Composite Spectrum":"(141.1129, 7524.14)(142.1242, 957.35)(143.118, 1484.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Methoxyhydroxymethylhydrocinnamic acid","Annotations":"Methoxyhydroxymethylhydrocinnamic acid [ C11 H14 O4, overall=79.00, db=79.00, CAS ID=53832-93-2, METLIN ID=1504 ]","CAS Number":"53832-93-2","ChEBI ID":"","Compound Name":"Methoxyhydroxymethylhydrocinnamic acid","Ionization mode":"+","Mass":"188.1065","Retention Time":"1.175","Score":"79","KEGG ID":"","MS1 Composite Spectrum":"(211.097, 6824.81)(212.0994, 1145.77)(189.1194, 1500.95)(206.1385, 3320.01)(207.1418, 1123.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl o-methoxyhippuric acid","Annotations":"Methyl o-methoxyhippuric acid [ C11 H13 N O4, overall=71.21, db=71.21, METLIN ID=5659, HMP ID=HMDB00690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl o-methoxyhippuric acid","Ionization mode":"+","Mass":"223.0845","Retention Time":"7.1643996","Score":"71.21","KEGG ID":"","MS1 Composite Spectrum":"(224.0918, 8329.45)(225.1002, 1343.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"5","HMP ID":"HMDB00690","LMP ID":""},{"Metabolite":"Mexacarbate +6.3808002","Annotations":"Mexacarbate [ C12 H18 N2 O2, overall=51.87, db=51.87, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ]","CAS Number":"315-18-4","ChEBI ID":"","Compound Name":"Mexacarbate +6.3808002","Ionization mode":"+","Mass":"222.137","Retention Time":"6.3808002","Score":"51.87","KEGG ID":"C18952","MS1 Composite Spectrum":"(223.1443, 7687.94)(224.1399, 1935.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"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=46.25, db=46.25, 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":"434.2902","Retention Time":"1.1506001","Score":"46.25","KEGG ID":"","MS1 Composite Spectrum":"(435.2991, 3337.45)(436.3006, 1234.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 O3 P","Frequency":"5","HMP ID":"","LMP ID":"LMST03020071"},{"Metabolite":"MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,","Annotations":"MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, [ C27 H34 F6 O3, overall=58.38, db=58.38, Lipid ID=LMST03020080, METLIN ID=42020 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,","Ionization mode":"+","Mass":"542.2206","Retention Time":"1.4328","Score":"58.38","KEGG ID":"","MS1 Composite Spectrum":"(543.2279, 3479.48)(544.2327, 1508.54)(545.2313, 834.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 F6 O3","Frequency":"5","HMP ID":"","LMP ID":"LMST03020080"},{"Metabolite":"Midodrine","Annotations":"Midodrine [ C12 H18 N2 O4, overall=55.39, db=55.39, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine","Ionization mode":"+","Mass":"254.1267","Retention Time":"6.2244005","Score":"55.39","KEGG ID":"C07890","MS1 Composite Spectrum":"(277.1163, 2802.91)(255.1335, 3071.22)(256.1345, 890.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-(Acetyloxy)benzenamine","Annotations":"N-(Acetyloxy)benzenamine [ C8 H9 N O2, overall=99.23, db=99.23, CAS ID=71825-04-2, KEGG ID=C02709, METLIN ID=65815 ]","CAS Number":"71825-04-2","ChEBI ID":"","Compound Name":"N-(Acetyloxy)benzenamine","Ionization mode":"+","Mass":"151.0636","Retention Time":"1.2432001","Score":"99.23","KEGG ID":"C02709","MS1 Composite Spectrum":"(152.0709, 729108.3)(153.0743, 66832.22)(154.0776, 5287.01)(155.08, 701.93)(303.1374, 1733.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"5","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=86.32, db=86.32, KEGG ID=C19929, METLIN ID=73433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-alpha-Acetyl-L-2,4-diaminobutyrate","Ionization mode":"+","Mass":"160.0849","Retention Time":"7.2206","Score":"86.32","KEGG ID":"C19929","MS1 Composite Spectrum":"(161.0922, 10605.87)(162.0943, 612.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +1.4333999","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=77.99, db=77.99, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +1.4333999","Ionization mode":"+","Mass":"181.0743","Retention Time":"1.4333999","Score":"77.99","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0816, 8235.39)(183.0832, 1197.67)(363.1572, 1949.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +6.0332","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=77.56, db=77.56, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +6.0332","Ionization mode":"+","Mass":"181.0745","Retention Time":"6.0332","Score":"77.56","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0818, 6785.99)(183.086, 982.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Nordihydrocodeine +2.0882","Annotations":"Nordihydrocodeine [ C17 H21 N O3, overall=77.14, db=77.14, CAS ID=845-69-2, METLIN ID=2094 ]","CAS Number":"845-69-2","ChEBI ID":"","Compound Name":"Nordihydrocodeine +2.0882","Ionization mode":"+","Mass":"304.1783","Retention Time":"2.0882","Score":"77.14","KEGG ID":"","MS1 Composite Spectrum":"(305.1856, 4680.4)(306.1893, 1213.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-palmitoyl glycine","Annotations":"N-palmitoyl glycine [ C18 H35 N O3, overall=54.92, db=54.92, Lipid ID=LMFA08020079, METLIN ID=75464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl glycine","Ionization mode":"+","Mass":"313.2615","Retention Time":"1.2702","Score":"54.92","KEGG ID":"","MS1 Composite Spectrum":"(336.2468, 648.66)(314.2688, 2281.17)(315.2741, 1089.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H35 N O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA08020079"},{"Metabolite":"N-palmitoyl proline","Annotations":"N-palmitoyl proline [ C21 H39 N O3, overall=66.22, db=66.22, Lipid ID=LMFA08020117, METLIN ID=75499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl proline","Ionization mode":"+","Mass":"353.293","Retention Time":"1.2823999","Score":"66.22","KEGG ID":"","MS1 Composite Spectrum":"(376.2855, 642.13)(354.2998, 5822.02)(355.3022, 2060.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 N O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA08020117"},{"Metabolite":"n-Pentadecylamine +4.1962","Annotations":"n-Pentadecylamine [ C15 H33 N, overall=74.67, db=74.67, CAS ID=2570-26-5, METLIN ID=34540 ]","CAS Number":"2570-26-5","ChEBI ID":"","Compound Name":"n-Pentadecylamine +4.1962","Ionization mode":"+","Mass":"227.2616","Retention Time":"4.1962","Score":"74.67","KEGG ID":"","MS1 Composite Spectrum":"(228.2689, 4861.13)(229.2725, 1210.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H33 N","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Orthoform","Annotations":"Orthoform [ C8 H9 N O3, overall=86.15, db=86.15, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ]","CAS Number":"536-25-4","ChEBI ID":"","Compound Name":"Orthoform","Ionization mode":"+","Mass":"167.0582","Retention Time":"7.6049995","Score":"86.15","KEGG ID":"C14171","MS1 Composite Spectrum":"(168.0654, 10986.8)(169.0693, 1115.13)(185.0941, 814.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Pandamine","Annotations":"Pandamine [ C31 H44 N4 O5, overall=69.76, db=69.76, CAS ID=10233-81-5, KEGG ID=C10012, METLIN ID=68091 ]","CAS Number":"10233-81-5","ChEBI ID":"","Compound Name":"Pandamine","Ionization mode":"+","Mass":"552.3314","Retention Time":"6.428","Score":"69.76","KEGG ID":"C10012","MS1 Composite Spectrum":"(553.3387, 5917.02)(554.3406, 1445.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H44 N4 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"PE(16:1(9Z)/0:0) +6.1692","Annotations":"PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=50.38, db=50.38, Lipid ID=LMGP02050010, METLIN ID=77676 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:1(9Z)/0:0) +6.1692","Ionization mode":"+","Mass":"451.2734","Retention Time":"6.1692","Score":"50.38","KEGG ID":"","MS1 Composite Spectrum":"(452.2807, 7206.68)(453.2833, 1025.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 N O7 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP02050010"},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.4258","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H68 N O8 P, overall=93.37, db=93.37, 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)) +5.4258","Ionization mode":"+","Mass":"389.7256","Retention Time":"5.4258","Score":"93.37","KEGG ID":"","MS1 Composite Spectrum":"(390.7323, 3785.68)(391.7355, 1078.39)(780.4583, 15656.23)(781.4621, 6211.29)(782.4651, 1805.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H68 N O8 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP02010977"},{"Metabolite":"Phenmedipham","Annotations":"Phenmedipham [ C16 H16 N2 O4, overall=75.87, db=75.87, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ]","CAS Number":"13684-63-4","ChEBI ID":"","Compound Name":"Phenmedipham","Ionization mode":"+","Mass":"300.1119","Retention Time":"1.3953999","Score":"75.87","KEGG ID":"C18420","MS1 Composite Spectrum":"(323.0995, 894.51)(301.1189, 11882.92)(302.1241, 2530.34)(318.1458, 3544.04)(319.1571, 867.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/12:0) +7.3607993","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=87.73, db=87.73, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0) +7.3607993","Ionization mode":"+","Mass":"715.4281","Retention Time":"7.3607993","Score":"87.73","KEGG ID":"","MS1 Composite Spectrum":"(716.4354, 18121.97)(717.4376, 7490.03)(718.4425, 680.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"Piperidine +5.9224","Annotations":"Piperidine [ C5 H11 N, overall=80.13, db=80.13, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +5.9224","Ionization mode":"+","Mass":"85.089","Retention Time":"5.9224","Score":"80.13","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0963, 12642.99)(87.0999, 1332.68)(103.1231, 1177.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Plastoquinone-1","Annotations":"Plastoquinone-1 [ C13 H16 O2, overall=61.36, db=61.36, KEGG ID=C16694, METLIN ID=71287 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Plastoquinone-1","Ionization mode":"+","Mass":"226.0962","Retention Time":"1.9602001","Score":"61.36","KEGG ID":"C16694","MS1 Composite Spectrum":"(227.1033, 5933.51)(228.1137, 1158.23)(229.0989, 604.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Prilocaine","Annotations":"Prilocaine [ C13 H20 N2 O, overall=68.79, db=68.79, CAS ID=721-50-6, KEGG ID=C07531, METLIN ID=2073 ]","CAS Number":"721-50-6","ChEBI ID":"","Compound Name":"Prilocaine","Ionization mode":"+","Mass":"220.1575","Retention Time":"5.186","Score":"68.79","KEGG ID":"C07531","MS1 Composite Spectrum":"(221.1648, 7011.51)(222.1667, 1738.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Promacyl","Annotations":"Promacyl [ C16 H23 N O3, overall=91.15, db=91.15, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ]","CAS Number":"34264-24-9","ChEBI ID":"","Compound Name":"Promacyl","Ionization mode":"+","Mass":"277.1681","Retention Time":"1.254","Score":"91.15","KEGG ID":"C18955","MS1 Composite Spectrum":"(300.1582, 677.44)(278.1754, 25064.82)(279.1791, 5083.01)(280.1858, 1387.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Prosopinine","Annotations":"Prosopinine [ C16 H33 N O3, overall=56.48, db=56.48, Lipid ID=LMSP01080049, METLIN ID=53949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prosopinine","Ionization mode":"+","Mass":"287.2463","Retention Time":"1.3132","Score":"56.48","KEGG ID":"","MS1 Composite Spectrum":"(288.2536, 7378.37)(289.2531, 2303.52)(290.2479, 584.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N O3","Frequency":"5","HMP ID":"","LMP ID":"LMSP01080049"},{"Metabolite":"PS(19:0/18:4(6Z,9Z,12Z,15Z))","Annotations":"PS(19:0/18:4(6Z,9Z,12Z,15Z)) [ C43 H76 N O10 P, overall=44.24, db=44.24, Lipid ID=LMGP03010466, METLIN ID=78130 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"+","Mass":"797.5256","Retention Time":"1.1101999","Score":"44.24","KEGG ID":"","MS1 Composite Spectrum":"(798.5336, 2703.43)(799.5345, 1234.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H76 N O10 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP03010466"},{"Metabolite":"Remikiren +5.3978","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=64.85, db=64.85, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren +5.3978","Ionization mode":"+","Mass":"647.3718","Retention Time":"5.3978","Score":"64.85","KEGG ID":"C07465","MS1 Composite Spectrum":"(648.3791, 4292.96)(649.3832, 1680.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Rubraflavone C +9.3562","Annotations":"Rubraflavone C [ C30 H34 O6, overall=45.66, db=45.66, Lipid ID=LMPK12110900, METLIN ID=49328 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Rubraflavone C +9.3562","Ionization mode":"+","Mass":"490.2392","Retention Time":"9.3562","Score":"45.66","KEGG ID":"","MS1 Composite Spectrum":"(491.2472, 3579.31)(492.2488, 831.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H34 O6","Frequency":"5","HMP ID":"","LMP ID":"LMPK12110900"},{"Metabolite":"Secbumeton","Annotations":"Secbumeton [ C10 H19 N5 O, overall=69.93, db=69.93, CAS ID=26259-45-0, KEGG ID=C19106, METLIN ID=72848 ]","CAS Number":"26259-45-0","ChEBI ID":"","Compound Name":"Secbumeton","Ionization mode":"+","Mass":"247.1418","Retention Time":"6.6774","Score":"69.93","KEGG ID":"C19106","MS1 Composite Spectrum":"(248.1491, 3791.31)(249.1511, 813.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N5 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Sucralose","Annotations":"Sucralose [ C12 H19 Cl3 O8, overall=70.20, db=70.20, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ]","CAS Number":"56038-13-2","ChEBI ID":"","Compound Name":"Sucralose","Ionization mode":"+","Mass":"413.0415","Retention Time":"1.4248002","Score":"70.2","KEGG ID":"C12285","MS1 Composite Spectrum":"(414.0488, 2951.38)(415.053, 1163.52)(416.0454, 3129.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 Cl3 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Tauroursocholic acid +3.101","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=74.43, db=74.43, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid +3.101","Ionization mode":"+","Mass":"515.2945","Retention Time":"3.101","Score":"74.43","KEGG ID":"","MS1 Composite Spectrum":"(516.3013, 4228.82)(517.3034, 1347.22)(518.3077, 674.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"5","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"TG(18:0/14:0/16:1(9Z))[iso6]","Annotations":"TG(18:0/14:0/16:1(9Z))[iso6] [ C51 H96 O6, overall=83.91, db=83.91, METLIN ID=61732, HMP ID=HMDB10426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:0/14:0/16:1(9Z))[iso6]","Ionization mode":"+","Mass":"821.7468","Retention Time":"1.1138","Score":"83.91","KEGG ID":"","MS1 Composite Spectrum":"(822.754, 9340.08)(823.7575, 4817.7)(824.7637, 2504.47)(825.7646, 275.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H96 O6","Frequency":"5","HMP ID":"HMDB10426","LMP ID":""},{"Metabolite":"TG(18:0/14:0/18:1(9Z))[iso6]","Annotations":"TG(18:0/14:0/18:1(9Z))[iso6] [ C53 H100 O6, overall=60.14, db=60.14, METLIN ID=61735, HMP ID=HMDB10429 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:0/14:0/18:1(9Z))[iso6]","Ionization mode":"+","Mass":"849.7777","Retention Time":"1.2012","Score":"60.14","KEGG ID":"","MS1 Composite Spectrum":"(850.7867, 2417.99)(851.789, 1652.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H100 O6","Frequency":"5","HMP ID":"HMDB10429","LMP ID":""},{"Metabolite":"Thalsimine +1.4256","Annotations":"Thalsimine [ C38 H40 N2 O7, overall=44.92, db=44.92, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ]","CAS Number":"5525-36-0","ChEBI ID":"","Compound Name":"Thalsimine +1.4256","Ionization mode":"+","Mass":"636.28","Retention Time":"1.4256","Score":"44.92","KEGG ID":"C09661","MS1 Composite Spectrum":"(637.2873, 7236.75)(638.2892, 1768.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H40 N2 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Toluene","Annotations":"Toluene [ C7 H8, overall=85.44, db=85.44, CAS ID=108-88-3, KEGG ID=C01455, METLIN ID=65600 ]","CAS Number":"108-88-3","ChEBI ID":"","Compound Name":"Toluene","Ionization mode":"+","Mass":"92.0628","Retention Time":"1.1581999","Score":"85.44","KEGG ID":"C01455","MS1 Composite Spectrum":"(207.1133, 1866.74)(93.0701, 7536.03)(94.0729, 729.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A +2.4312","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=67.98, db=67.98, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +2.4312","Ionization mode":"+","Mass":"302.163","Retention Time":"2.4312","Score":"67.98","KEGG ID":"","MS1 Composite Spectrum":"(303.1704, 6732.25)(304.1748, 703.4)(305.1801, 672.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"5","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trp Trp Lys","Annotations":"Trp Trp Lys [ C28 H34 N6 O4, overall=39.48, db=39.48, METLIN ID=18683 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Trp Lys","Ionization mode":"+","Mass":"540.2414","Retention Time":"1.2412001","Score":"39.48","KEGG ID":"","MS1 Composite Spectrum":"(541.2493, 2164.93)(542.2538, 1570.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H34 N6 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Thr Ala","Annotations":"Tyr Thr Ala [ C16 H23 N3 O6, overall=72.44, db=72.44, METLIN ID=17633 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr Ala","Ionization mode":"+","Mass":"370.1852","Retention Time":"6.6468","Score":"72.44","KEGG ID":"","MS1 Composite Spectrum":"(371.1925, 6677.09)(372.1958, 779.08)(373.1904, 567.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ile","Annotations":"Val Ile [ C11 H22 N2 O3, overall=86.12, db=86.12, METLIN ID=23923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ile","Ionization mode":"+","Mass":"230.1634","Retention Time":"8.787001","Score":"86.12","KEGG ID":"","MS1 Composite Spectrum":"(231.1708, 10332.97)(232.1736, 1412.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III diol","Annotations":"(10S)-Juvenile hormone III diol [ C16 H28 O4, overall=44.88, db=44.88, CAS ID=, KEGG ID=C16505, METLIN ID=64605 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III diol","Ionization mode":"+","Mass":"284.1993","Retention Time":"1.3235","Score":"44.88","KEGG ID":"C16505","MS1 Composite Spectrum":"(307.1909, 956.84)(285.2066, 3809.91)(286.2044, 1798.2)(569.4038, 1020.45)(570.4171, 739.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(4OH,8Z,t18:1) sphingosine","Annotations":"(4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=59.64, db=59.64, Lipid ID=LMSP01080009, METLIN ID=53909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4OH,8Z,t18:1) sphingosine","Ionization mode":"+","Mass":"315.2776","Retention Time":"1.33725","Score":"59.64","KEGG ID":"","MS1 Composite Spectrum":"(316.2849, 3750.66)(317.2865, 1401.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O3","Frequency":"4","HMP ID":"","LMP ID":"LMSP01080009"},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +6.1850004","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=42.28, db=42.28, 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 +6.1850004","Ionization mode":"+","Mass":"187.1211","Retention Time":"6.1850004","Score":"42.28","KEGG ID":"C12029","MS1 Composite Spectrum":"(188.1283, 4346.03)(189.1261, 1628.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"?-Hexalactone +1.1795","Annotations":"?-Hexalactone [ C6 H10 O2, overall=33.19, db=33.19, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone +1.1795","Ionization mode":"+","Mass":"114.0679","Retention Time":"1.1795","Score":"33.19","KEGG ID":"","MS1 Composite Spectrum":"(115.0749, 1975.35)(246.1711, 1891.11)(229.1427, 2490.02)(230.1429, 1279.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"4","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid 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3561.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1,1-Diphenyl-2-(4-methoxyphenyl)propene","Annotations":"1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=77.51, db=77.51, KEGG ID=C15179, METLIN ID=70669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,1-Diphenyl-2-(4-methoxyphenyl)propene","Ionization mode":"+","Mass":"322.1349","Retention Time":"5.8492503","Score":"77.51","KEGG ID":"C15179","MS1 Composite Spectrum":"(323.1425, 16862.78)(324.1459, 3572.94)(325.1442, 1336.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1',2'-Dihydrochlorobactene","Annotations":"1',2'-Dihydrochlorobactene [ C40 H54, overall=61.34, db=61.34, Lipid ID=LMPR01070164, KEGG ID=C15910, METLIN ID=41419 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1',2'-Dihydrochlorobactene","Ionization mode":"+","Mass":"556.4068","Retention Time":"4.291","Score":"61.34","KEGG ID":"C15910","MS1 Composite Spectrum":"(557.4129, 2509.18)(558.4107, 1188.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H54","Frequency":"4","HMP ID":"","LMP ID":"LMPR01070164"},{"Metabolite":"1,3-Butadiene","Annotations":"1,3-Butadiene [ C4 H6, overall=47.16, db=47.16, 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":"54.0464","Retention Time":"1.85625","Score":"47.16","KEGG ID":"C16450","MS1 Composite Spectrum":"(131.0811, 1593.64)(55.054, 4328.3)(72.0807, 3339.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1,4-Dioxane","Annotations":"1,4-Dioxane [ C4 H8 O2, overall=70.70, db=70.70, 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":"88.0529","Retention Time":"1.70725","Score":"70.7","KEGG ID":"C14440","MS1 Composite Spectrum":"(89.0599, 8177.86)(90.06, 771.44)(177.1152, 830.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1055.2809@1.0444999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1055.2809@1.0444999","Ionization mode":"+","Mass":"1055.2809","Retention Time":"1.0444999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1056.2882, 2756.41)(1057.2812, 2423.87)(1058.2722, 2321.37)(1059.2703, 1422.31)(1060.2683, 842.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1082.7946@5.6969995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1082.7946@5.6969995","Ionization mode":"+","Mass":"1082.7946","Retention Time":"5.6969995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1083.801, 1823.75)(1084.8007, 1131.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","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=62.98, db=62.98, Lipid ID=LMFA01030787, METLIN ID=45792 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid","Ionization mode":"+","Mass":"212.1425","Retention Time":"1.1915","Score":"62.98","KEGG ID":"","MS1 Composite Spectrum":"(213.1504, 2768.2)(214.1473, 579.99)(230.1747, 1248.51)(442.3206, 711.67)(425.2905, 2300.37)(426.2929, 1817.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O3","Frequency":"4","HMP ID":"","LMP ID":"LMFA01030787"},{"Metabolite":"10-nitro-9E-octadecenoic acid +1.10425","Annotations":"10-nitro-9E-octadecenoic acid [ C18 H33 N O4, overall=46.12, db=46.12, Lipid ID=LMFA01120003, METLIN ID=74886 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-nitro-9E-octadecenoic acid +1.10425","Ionization mode":"+","Mass":"327.2402","Retention Time":"1.10425","Score":"46.12","KEGG ID":"","MS1 Composite Spectrum":"(350.2279, 1035.77)(328.2489, 3176.16)(329.2554, 1315.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O4","Frequency":"4","HMP ID":"","LMP ID":"LMFA01120003"},{"Metabolite":"1108.5476@1.04275","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1108.5476@1.04275","Ionization mode":"+","Mass":"1108.5476","Retention Time":"1.04275","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1109.555, 6968.93)(1110.5568, 4292.83)(1111.561, 2110.26)(1126.581, 4869.6)(1127.5835, 3351.91)(1128.5873, 1708.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1109.7795@5.6805","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1109.7795@5.6805","Ionization mode":"+","Mass":"1109.7795","Retention Time":"5.6805","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1110.7869, 5400.09)(1111.789, 1261.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1131.2806@1.01925","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1131.2806@1.01925","Ionization mode":"+","Mass":"1131.2806","Retention Time":"1.01925","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1132.3065, 6399.54)(1133.3055, 3767.08)(1134.2928, 2375.07)(1135.2948, 749.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1218.7678@5.6942496","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1218.7678@5.6942496","Ionization mode":"+","Mass":"1218.7678","Retention Time":"5.6942496","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1219.7769, 2037.35)(1220.7743, 875.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1222.3347@1.00775","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1222.3347@1.00775","Ionization mode":"+","Mass":"1222.3347","Retention Time":"1.00775","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1223.342, 5749.97)(1224.3417, 4126.32)(1225.3408, 2011.0)(1226.339, 943.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1296.352@1.01225","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1296.352@1.01225","Ionization mode":"+","Mass":"1296.352","Retention Time":"1.01225","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1297.3593, 3083.77)(1298.3594, 2545.03)(1299.3574, 1364.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"12-amino-octadecanoic acid","Annotations":"12-amino-octadecanoic acid [ C18 H37 N O2, overall=80.56, db=80.56, METLIN ID=35927 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-amino-octadecanoic acid","Ionization mode":"+","Mass":"299.2822","Retention Time":"4.17725","Score":"80.56","KEGG ID":"","MS1 Composite Spectrum":"(300.2895, 5965.98)(301.2933, 1498.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"12-oxo-10Z-octadecenoic acid +1.3195","Annotations":"12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=66.60, db=66.60, METLIN ID=35813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-oxo-10Z-octadecenoic acid +1.3195","Ionization mode":"+","Mass":"296.2376","Retention Time":"1.3195","Score":"66.6","KEGG ID":"","MS1 Composite Spectrum":"(319.2271, 23958.09)(320.231, 5342.64)(321.2394, 1385.21)(297.2429, 3125.67)(314.2694, 1542.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"13-ethyl-16,17-dihydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one","Annotations":"13-ethyl-16,17-dihydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one [ C21 H24 O3, overall=78.77, db=78.77, CAS ID=40559-29-3, METLIN ID=3090 ]","CAS Number":"40559-29-3","ChEBI ID":"","Compound Name":"13-ethyl-16,17-dihydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one","Ionization mode":"+","Mass":"324.1716","Retention Time":"6.11725","Score":"78.77","KEGG ID":"","MS1 Composite Spectrum":"(325.1789, 5340.12)(326.1847, 1139.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"13-hydroxy-docosanoic acid","Annotations":"13-hydroxy-docosanoic acid [ C22 H44 O3, overall=83.10, db=83.10, Lipid ID=LMFA01050210, METLIN ID=74587 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-hydroxy-docosanoic acid","Ionization mode":"+","Mass":"373.3549","Retention Time":"4.0150003","Score":"83.1","KEGG ID":"","MS1 Composite Spectrum":"(374.3622, 4583.61)(375.3659, 1127.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 O3","Frequency":"4","HMP ID":"","LMP ID":"LMFA01050210"},{"Metabolite":"15(S)-HETE-biotin","Annotations":"15(S)-HETE-biotin [ C30 H48 N4 O4 S, overall=66.88, db=66.88, METLIN ID=45652 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15(S)-HETE-biotin","Ionization mode":"+","Mass":"577.3673","Retention Time":"4.1365","Score":"66.88","KEGG ID":"","MS1 Composite Spectrum":"(578.3746, 4156.65)(579.3773, 1256.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 N4 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"15(S)-HETE-biotin +4.476","Annotations":"15(S)-HETE-biotin [ C30 H48 N4 O4 S, overall=66.16, db=66.16, METLIN ID=45652 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15(S)-HETE-biotin +4.476","Ionization mode":"+","Mass":"577.3671","Retention Time":"4.476","Score":"66.16","KEGG ID":"","MS1 Composite Spectrum":"(578.3744, 2505.09)(579.377, 924.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 N4 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1585.6914@5.6945004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1585.6914@5.6945004","Ionization mode":"+","Mass":"1585.6914","Retention Time":"5.6945004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1586.696, 1748.53)(1587.7004, 1252.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"191.1163@6.673","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"191.1163@6.673","Ionization mode":"+","Mass":"191.1163","Retention Time":"6.673","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(192.1236, 6975.11)(193.1337, 1193.66)(194.1179, 6304.25)(195.1219, 524.25)(196.132, 2740.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +1.9605","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 +1.9605","Ionization mode":"+","Mass":"143.0948","Retention Time":"1.9605","Score":"87.2","KEGG ID":"","MS1 Composite Spectrum":"(144.1021, 16030.26)(145.1049, 1443.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"4","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +5.94425","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=49.80, db=49.80, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +5.94425","Ionization mode":"+","Mass":"143.0948","Retention Time":"5.94425","Score":"49.8","KEGG ID":"","MS1 Composite Spectrum":"(144.1021, 16168.45)(145.1074, 5380.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"4","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"2 -(Butylamido)-4-hydroxybutanoic acid","Annotations":"2 -(Butylamido)-4-hydroxybutanoic acid [ C8 H15 N O4, overall=55.67, db=55.67, KEGG ID=C11843, METLIN ID=69240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2 -(Butylamido)-4-hydroxybutanoic acid","Ionization mode":"+","Mass":"189.1011","Retention Time":"6.30475","Score":"55.67","KEGG ID":"C11843","MS1 Composite Spectrum":"(212.0922, 2457.94)(190.1083, 4057.23)(191.1123, 993.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=53.58, db=53.58, 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":"195.0543","Retention Time":"1.7594999","Score":"53.58","KEGG ID":"","MS1 Composite Spectrum":"(196.0613, 2369.14)(213.0882, 8019.38)(214.0994, 1359.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline +2.2867498","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=82.34, db=82.34, CAS ID=60547-96-8, METLIN ID=2461 ]","CAS Number":"60547-96-8","ChEBI ID":"","Compound Name":"2,4-Diamino-6,7-dimethoxyquinazoline +2.2867498","Ionization mode":"+","Mass":"220.095","Retention Time":"2.2867498","Score":"82.34","KEGG ID":"","MS1 Composite Spectrum":"(221.1023, 18199.72)(222.1058, 2059.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"296.1727@6.52725","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"296.1727@6.52725","Ionization mode":"+","Mass":"296.1727","Retention Time":"6.52725","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(297.18, 5303.82)(298.1773, 2305.11)(299.1722, 3440.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Benzimidazolylguanidine +6.064","Annotations":"2-Benzimidazolylguanidine [ C8 H9 N5, overall=63.65, db=63.65, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ]","CAS Number":"5418-95-1","ChEBI ID":"","Compound Name":"2-Benzimidazolylguanidine +6.064","Ionization mode":"+","Mass":"175.0867","Retention Time":"6.064","Score":"63.65","KEGG ID":"C10898","MS1 Composite Spectrum":"(198.0764, 4867.85)(199.0788, 925.32)(176.092, 4523.7)(177.0972, 844.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-demethylmenaquinone-8","Annotations":"2-demethylmenaquinone-8 [ C50 H70 O2, overall=40.28, db=40.28, Lipid ID=LMPR02030027, METLIN ID=53845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-demethylmenaquinone-8","Ionization mode":"+","Mass":"724.5141","Retention Time":"5.10675","Score":"40.28","KEGG ID":"","MS1 Composite Spectrum":"(725.5218, 3161.19)(726.5249, 1241.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H70 O2","Frequency":"4","HMP ID":"","LMP ID":"LMPR02030027"},{"Metabolite":"2E,4E,8E,10E-Dodecatetraenedioic acid","Annotations":"2E,4E,8E,10E-Dodecatetraenedioic acid [ C12 H14 O4, overall=73.89, db=73.89, METLIN ID=35967 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,4E,8E,10E-Dodecatetraenedioic acid","Ionization mode":"+","Mass":"244.0706","Retention Time":"2.275","Score":"73.89","KEGG ID":"","MS1 Composite Spectrum":"(245.077, 4285.3)(246.0855, 648.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- +7.24475","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=46.29, db=46.29, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- +7.24475","Ionization mode":"+","Mass":"150.0279","Retention Time":"7.24475","Score":"46.29","KEGG ID":"","MS1 Composite Spectrum":"(151.0353, 21021.43)(152.0369, 3969.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"4","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.384","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=63.75, db=63.75, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.384","Ionization mode":"+","Mass":"405.1423","Retention Time":"2.384","Score":"63.75","KEGG ID":"","MS1 Composite Spectrum":"(406.1492, 3452.44)(407.1636, 863.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"4","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-methyl-tridecanedioic acid","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=56.11, db=56.11, Lipid ID=LMFA01170015, METLIN ID=74906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid","Ionization mode":"+","Mass":"258.1835","Retention Time":"1.1765001","Score":"56.11","KEGG ID":"","MS1 Composite Spectrum":"(281.1755, 1105.06)(259.1938, 2239.19)(276.2166, 10701.83)(277.2179, 3408.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"4","HMP ID":"","LMP ID":"LMFA01170015"},{"Metabolite":"2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid","Annotations":"2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid [ C18 H30 O5, overall=52.88, db=52.88, Lipid ID=LMFA02000031, METLIN ID=74953 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid","Ionization mode":"+","Mass":"343.2334","Retention Time":"1.1702499","Score":"52.88","KEGG ID":"","MS1 Composite Spectrum":"(344.2406, 4998.98)(345.2453, 1246.12)(346.2367, 538.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O5","Frequency":"4","HMP ID":"","LMP ID":"LMFA02000031"},{"Metabolite":"3,3'-Dimethoxybenzidine","Annotations":"3,3'-Dimethoxybenzidine [ C14 H16 N2 O2, overall=66.70, db=66.70, 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":"244.1219","Retention Time":"1.2195","Score":"66.7","KEGG ID":"C19231","MS1 Composite Spectrum":"(245.1294, 4174.72)(246.1329, 1138.3)(247.1311, 618.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3,3-Dimethyl-butanoic acid","Annotations":"3,3-Dimethyl-butanoic acid [ C6 H12 O2, overall=53.21, db=53.21, 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":"116.0839","Retention Time":"1.38325","Score":"53.21","KEGG ID":"","MS1 Composite Spectrum":"(255.16, 1175.88)(117.091, 4224.68)(118.0868, 677.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA01020079"},{"Metabolite":"3,6-dioxo-decanoic acid +6.77","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=84.98, db=84.98, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid +6.77","Ionization mode":"+","Mass":"217.1316","Retention Time":"6.77","Score":"84.98","KEGG ID":"","MS1 Composite Spectrum":"(218.1388, 34042.57)(219.1431, 3655.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"4","HMP ID":"","LMP ID":"LMFA01060079"},{"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=49.86, db=49.86, METLIN ID=42711 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"424.2836","Retention Time":"1.336","Score":"49.86","KEGG ID":"","MS1 Composite Spectrum":"(447.273, 1197.61)(425.2906, 2642.16)(426.2886, 1273.94)(442.3156, 1666.0)(443.3038, 302.44)(444.3036, 887.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6","Frequency":"4","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=64.38, db=64.38, METLIN ID=42693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"430.2687","Retention Time":"1.8400002","Score":"64.38","KEGG ID":"","MS1 Composite Spectrum":"(431.2759, 4918.15)(432.2815, 1392.35)(433.2724, 739.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-Acetamidopropanal +6.6522503","Annotations":"3-Acetamidopropanal [ C5 H9 N O2, overall=70.91, db=70.91, KEGG ID=C18170, METLIN ID=72070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Acetamidopropanal +6.6522503","Ionization mode":"+","Mass":"115.0635","Retention Time":"6.6522503","Score":"70.91","KEGG ID":"C18170","MS1 Composite Spectrum":"(116.0708, 8387.44)(117.0665, 853.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"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=62.11, db=62.11, 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":"451.3296","Retention Time":"1.482","Score":"62.11","KEGG ID":"","MS1 Composite Spectrum":"(452.3364, 7681.5)(453.3359, 1514.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O5","Frequency":"4","HMP ID":"","LMP ID":"LMST04030199"},{"Metabolite":"3-Dehydrocarnitine +6.7865","Annotations":"3-Dehydrocarnitine [ C7 H14 N O3, overall=87.45, db=87.45, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ]","CAS Number":"10457-99-5","ChEBI ID":"","Compound Name":"3-Dehydrocarnitine +6.7865","Ionization mode":"+","Mass":"159.0899","Retention Time":"6.7865","Score":"87.45","KEGG ID":"C02636","MS1 Composite Spectrum":"(182.0799, 768.42)(160.097, 24398.82)(161.1002, 2104.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deoxy-3-azido-25-hydroxyvitamin D3","Annotations":"3-Deoxy-3-azido-25-hydroxyvitamin D3 [ C27 H43 N3 O, overall=71.81, db=71.81, Lipid ID=LMST03020677, METLIN ID=42603 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Deoxy-3-azido-25-hydroxyvitamin D3","Ionization mode":"+","Mass":"447.321","Retention Time":"1.0905","Score":"71.81","KEGG ID":"","MS1 Composite Spectrum":"(448.3282, 4365.5)(449.3312, 1647.17)(450.3357, 864.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N3 O","Frequency":"4","HMP ID":"","LMP ID":"LMST03020677"},{"Metabolite":"3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone","Annotations":"3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone [ C30 H38 O5, overall=59.37, db=59.37, Lipid ID=LMPK12120523, METLIN ID=52326 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone","Ionization mode":"+","Mass":"495.3013","Retention Time":"4.02375","Score":"59.37","KEGG ID":"","MS1 Composite Spectrum":"(496.3086, 3295.98)(497.3134, 1064.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H38 O5","Frequency":"4","HMP ID":"","LMP ID":"LMPK12120523"},{"Metabolite":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid","Annotations":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid [ C27 H50 O9, overall=58.52, db=58.52, Lipid ID=LMFA13030001, METLIN ID=46612 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid","Ionization mode":"+","Mass":"540.3307","Retention Time":"6.73275","Score":"58.52","KEGG ID":"","MS1 Composite Spectrum":"(541.338, 15552.48)(542.3411, 3519.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H50 O9","Frequency":"4","HMP ID":"","LMP ID":"LMFA13030001"},{"Metabolite":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.47975","Annotations":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=70.62, db=70.62, Lipid ID=LMST04010333, METLIN ID=84642 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.47975","Ionization mode":"+","Mass":"370.2505","Retention Time":"1.47975","Score":"70.62","KEGG ID":"","MS1 Composite Spectrum":"(371.2584, 3686.15)(372.2617, 1318.98)(373.2659, 1098.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O3","Frequency":"4","HMP ID":"","LMP ID":"LMST04010333"},{"Metabolite":"400.7564@5.658","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"400.7564@5.658","Ionization mode":"+","Mass":"400.7564","Retention Time":"5.658","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(401.7638, 11003.5)(402.7671, 954.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"415.1913@1.2162501","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"415.1913@1.2162501","Ionization mode":"+","Mass":"415.1913","Retention Time":"1.2162501","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(416.1986, 4246.85)(417.2041, 2465.9)(418.2065, 848.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-nitrotoluene +2.29125","Annotations":"4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=94.52, db=94.52, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ]","CAS Number":"119-32-4","ChEBI ID":"","Compound Name":"4-Amino-2-nitrotoluene +2.29125","Ionization mode":"+","Mass":"152.0585","Retention Time":"2.29125","Score":"94.52","KEGG ID":"C18320","MS1 Composite Spectrum":"(153.0656, 33144.67)(154.0693, 2964.52)(155.0793, 732.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +6.7560005","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=78.01, db=78.01, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +6.7560005","Ionization mode":"+","Mass":"208.1214","Retention Time":"6.7560005","Score":"78.01","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1287, 9039.37)(210.1305, 1633.74)(226.1536, 638.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-Isopropylbenzoic acid","Annotations":"4-Isopropylbenzoic acid [ C10 H12 O2, overall=57.38, db=57.38, 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":"164.0846","Retention Time":"1.2615","Score":"57.38","KEGG ID":"C06578","MS1 Composite Spectrum":"(165.0919, 3763.14)(166.0943, 1066.46)(167.0934, 3005.08)(329.1738, 674.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O2","Frequency":"4","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=62.73, db=62.73, 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":"163.0637","Retention Time":"1.4430001","Score":"62.73","KEGG ID":"C19567","MS1 Composite Spectrum":"(164.071, 5788.38)(165.0751, 1290.23)(344.1647, 786.23)(327.1324, 1780.13)(328.1322, 778.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-PIOL +7.76625","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=76.00, db=76.00, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ]","CAS Number":"132033-91-1","ChEBI ID":"","Compound Name":"4-PIOL +7.76625","Ionization mode":"+","Mass":"168.0898","Retention Time":"7.76625","Score":"76","KEGG ID":"C13710","MS1 Composite Spectrum":"(169.0971, 5722.1)(170.0978, 772.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-tert-Octylphenol","Annotations":"4-tert-Octylphenol [ C14 H22 O, overall=86.49, db=86.49, 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":"206.1674","Retention Time":"1.19575","Score":"86.49","KEGG ID":"C14205","MS1 Composite Spectrum":"(207.1746, 15953.42)(208.1775, 2598.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4Z-tetradecenoic acid +1.25875","Annotations":"4Z-tetradecenoic acid [ C14 H26 O2, overall=47.61, db=47.61, METLIN ID=34912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4Z-tetradecenoic acid +1.25875","Ionization mode":"+","Mass":"226.1933","Retention Time":"1.25875","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(475.3771, 760.11)(227.2006, 4130.49)(244.2266, 1601.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4Z-tetradecenoic acid +1.3352499","Annotations":"4Z-tetradecenoic acid [ C14 H26 O2, overall=7.73, db=7.73, METLIN ID=34912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4Z-tetradecenoic acid +1.3352499","Ionization mode":"+","Mass":"226.1915","Retention Time":"1.3352499","Score":"7.73","KEGG ID":"","MS1 Composite Spectrum":"(249.1837, 699.48)(227.1993, 2257.89)(228.1956, 965.35)(229.1956, 1169.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin","Annotations":"5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin [ C15 H12 N2 O4, overall=79.52, db=79.52, 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":"2.053","Score":"79.52","KEGG ID":"","MS1 Composite Spectrum":"(302.114, 16618.85)(303.1184, 3418.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"561.8378@6.676","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"561.8378@6.676","Ionization mode":"+","Mass":"561.8378","Retention Time":"6.676","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(562.8451, 22843.2)(563.8475, 2814.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"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=46.08, db=46.08, 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":"371.234","Retention Time":"5.684","Score":"46.08","KEGG ID":"","MS1 Composite Spectrum":"(372.2412, 13156.26)(373.244, 1353.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O6","Frequency":"4","HMP ID":"","LMP ID":"LMFA01040028"},{"Metabolite":"5-Hydroxydopamine +6.5967503","Annotations":"5-Hydroxydopamine [ C8 H11 N O3, overall=53.93, db=53.93, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ]","CAS Number":"4/4/1927","ChEBI ID":"","Compound Name":"5-Hydroxydopamine +6.5967503","Ionization mode":"+","Mass":"169.0745","Retention Time":"6.5967503","Score":"53.93","KEGG ID":"","MS1 Composite Spectrum":"(170.0818, 4298.06)(171.0812, 1017.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O3","Frequency":"4","HMP ID":"HMDB04817","LMP ID":""},{"Metabolite":"5Z,9Z-Tridecadienyl acetate +1.1930001","Annotations":"5Z,9Z-Tridecadienyl acetate [ C15 H26 O2, overall=42.75, db=42.75, Lipid ID=LMFA05000326, METLIN ID=46277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5Z,9Z-Tridecadienyl acetate +1.1930001","Ionization mode":"+","Mass":"238.1945","Retention Time":"1.1930001","Score":"42.75","KEGG ID":"","MS1 Composite Spectrum":"(239.1997, 2811.43)(256.2282, 5163.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA05000326"},{"Metabolite":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol","Annotations":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol [ C12 H23 N O10, overall=76.98, db=76.98, KEGG ID=C15658, METLIN ID=62408, HMP ID=HMDB11668 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol","Ionization mode":"+","Mass":"341.1323","Retention Time":"2.6295","Score":"76.98","KEGG ID":"C15658","MS1 Composite Spectrum":"(342.1394, 6421.16)(343.1461, 909.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O10","Frequency":"4","HMP ID":"HMDB11668","LMP ID":""},{"Metabolite":"671.5474@1.0775","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"671.5474@1.0775","Ionization mode":"+","Mass":"671.5474","Retention Time":"1.0775","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(672.5547, 1746.66)(673.5583, 981.91)(674.5715, 3018.89)(675.5701, 1543.4)(676.5848, 1313.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"6-Hydroxyindolelactate +1.861","Annotations":"6-Hydroxyindolelactate [ C11 H11 N O4, overall=72.91, db=72.91, KEGG ID=C05657, METLIN ID=66327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Hydroxyindolelactate +1.861","Ionization mode":"+","Mass":"221.0691","Retention Time":"1.861","Score":"72.91","KEGG ID":"C05657","MS1 Composite Spectrum":"(222.0766, 2036.71)(239.103, 9245.15)(240.1062, 1342.6)(241.1112, 1121.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"6-Sialyl-N-acetyllactosamine","Annotations":"6-Sialyl-N-acetyllactosamine [ C25 H42 N2 O19, overall=54.00, db=54.00, CAS ID=78969-47-8, METLIN ID=58472, HMP ID=HMDB06584 ]","CAS Number":"78969-47-8","ChEBI ID":"","Compound Name":"6-Sialyl-N-acetyllactosamine","Ionization mode":"+","Mass":"674.2413","Retention Time":"1.4389999","Score":"54","KEGG ID":"","MS1 Composite Spectrum":"(675.2481, 2371.08)(676.2497, 1100.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 N2 O19","Frequency":"4","HMP ID":"HMDB06584","LMP ID":""},{"Metabolite":"7,8-Diaminononanoate","Annotations":"7,8-Diaminononanoate [ C9 H20 N2 O2, overall=96.80, db=96.80, CAS ID=21738-21-6, KEGG ID=C01037, METLIN ID=3324 ]","CAS Number":"21738-21-6","ChEBI ID":"","Compound Name":"7,8-Diaminononanoate","Ionization mode":"+","Mass":"188.1525","Retention Time":"9.892","Score":"96.8","KEGG ID":"C01037","MS1 Composite Spectrum":"(189.1598, 38502.52)(190.1631, 5355.02)(191.1643, 706.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"737.617@1.01775","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"737.617@1.01775","Ionization mode":"+","Mass":"737.617","Retention Time":"1.01775","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(738.6243, 2467.69)(739.6291, 1263.88)(740.6402, 4535.96)(741.643, 2091.33)(742.6386, 665.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid +6.91475","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=62.27, db=62.27, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid +6.91475","Ionization mode":"+","Mass":"161.1055","Retention Time":"6.91475","Score":"62.27","KEGG ID":"C16590","MS1 Composite Spectrum":"(162.1128, 10420.64)(163.121, 1514.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"7-Tridecenoic acid; C13:1n-6 +1.0925","Annotations":"7-Tridecenoic acid; C13:1n-6 [ C13 H24 O2, overall=47.22, db=47.22, Lipid ID=LMFA01030595, METLIN ID=74252 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Tridecenoic acid; C13:1n-6 +1.0925","Ionization mode":"+","Mass":"212.1787","Retention Time":"1.0925","Score":"47.22","KEGG ID":"","MS1 Composite Spectrum":"(235.1686, 1140.16)(447.3471, 1482.0)(213.1852, 1574.19)(425.363, 726.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA01030595"},{"Metabolite":"839.6485@1.00825","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"839.6485@1.00825","Ionization mode":"+","Mass":"839.6485","Retention Time":"1.00825","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(840.6558, 2557.85)(841.6608, 1215.88)(842.6748, 1376.43)(843.6811, 744.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"8Z-undecenoic acid","Annotations":"8Z-undecenoic acid [ C11 H20 O2, overall=31.69, db=31.69, METLIN ID=34886 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8Z-undecenoic acid","Ionization mode":"+","Mass":"184.1473","Retention Time":"1.29375","Score":"31.69","KEGG ID":"","MS1 Composite Spectrum":"(207.1378, 1397.12)(391.2841, 4099.44)(392.2883, 812.99)(393.2947, 1450.62)(185.154, 3146.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O2","Frequency":"4","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=85.03, db=85.03, METLIN ID=35865 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-epoxy-13-oxo-11-octadecenoic acid","Ionization mode":"+","Mass":"310.2146","Retention Time":"1.3752501","Score":"85.03","KEGG ID":"","MS1 Composite Spectrum":"(333.2054, 928.48)(311.2215, 16279.63)(312.2249, 3414.99)(328.2498, 591.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"9,10-epoxy-13-oxo-11-octadecenoic acid +1.129","Annotations":"9,10-epoxy-13-oxo-11-octadecenoic acid [ C18 H30 O4, overall=58.28, db=58.28, METLIN ID=35865 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-epoxy-13-oxo-11-octadecenoic acid +1.129","Ionization mode":"+","Mass":"310.2137","Retention Time":"1.129","Score":"58.28","KEGG ID":"","MS1 Composite Spectrum":"(333.2045, 936.46)(311.2224, 2556.4)(312.2285, 812.08)(328.2488, 2860.01)(329.247, 905.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"998.2808@1.00875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"998.2808@1.00875","Ionization mode":"+","Mass":"998.2808","Retention Time":"1.00875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(999.2881, 22103.15)(1000.2866, 21064.71)(1001.2866, 13204.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one","Annotations":"9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one [ C20 H29 Cl O3, overall=63.66, db=63.66, KEGG ID=C15400, METLIN ID=70869 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one","Ionization mode":"+","Mass":"352.1835","Retention Time":"1.3314999","Score":"63.66","KEGG ID":"C15400","MS1 Composite Spectrum":"(353.1897, 2524.26)(354.1931, 780.06)(355.1885, 551.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 Cl O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=62.42, db=62.42, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid","Ionization mode":"+","Mass":"286.2153","Retention Time":"1.13325","Score":"62.42","KEGG ID":"","MS1 Composite Spectrum":"(287.2226, 4825.7)(288.2213, 1318.13)(304.2519, 1346.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"4","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"9Z,12E,15Z-octadecatrienoic acid +1.33575","Annotations":"9Z,12E,15Z-octadecatrienoic acid [ C18 H30 O2, overall=67.17, db=67.17, METLIN ID=35016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9Z,12E,15Z-octadecatrienoic acid +1.33575","Ionization mode":"+","Mass":"278.2269","Retention Time":"1.33575","Score":"67.17","KEGG ID":"","MS1 Composite Spectrum":"(301.2164, 15095.44)(302.2192, 3060.98)(279.2323, 1752.05)(280.247, 783.74)(296.2558, 922.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Acetone cyanohydrin","Annotations":"Acetone cyanohydrin [ C4 H7 N O, overall=64.61, db=64.61, 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":"85.0529","Retention Time":"2.101","Score":"64.61","KEGG ID":"C02659","MS1 Composite Spectrum":"(86.06, 8017.19)(87.0625, 1313.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylagmatine","Annotations":"Acetylagmatine [ C7 H16 N4 O, overall=72.09, db=72.09, CAS ID=3031-89-8, KEGG ID=C02131, METLIN ID=65718 ]","CAS Number":"3031-89-8","ChEBI ID":"","Compound Name":"Acetylagmatine","Ionization mode":"+","Mass":"194.1141","Retention Time":"6.92375","Score":"72.09","KEGG ID":"C02131","MS1 Composite Spectrum":"(195.1215, 9232.38)(196.131, 1052.28)(197.1292, 649.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N4 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Acetyleugenol","Annotations":"Acetyleugenol [ C12 H14 O3, overall=18.35, db=18.35, CAS ID=93-28-7, KEGG ID=C14567, METLIN ID=70162 ]","CAS Number":"93-28-7","ChEBI ID":"","Compound Name":"Acetyleugenol","Ionization mode":"+","Mass":"206.097","Retention Time":"1.5692501","Score":"18.35","KEGG ID":"C14567","MS1 Composite Spectrum":"(207.1046, 1263.03)(224.1312, 2875.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Aknadicine","Annotations":"Aknadicine [ C19 H23 N O5, overall=79.57, db=79.57, CAS ID=24148-89-8, KEGG ID=C09325, METLIN ID=67603 ]","CAS Number":"24148-89-8","ChEBI ID":"","Compound Name":"Aknadicine","Ionization mode":"+","Mass":"345.1581","Retention Time":"1.3425","Score":"79.57","KEGG ID":"C09325","MS1 Composite Spectrum":"(368.1441, 810.88)(346.1653, 5451.01)(347.1687, 1408.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Albomaculine","Annotations":"Albomaculine [ C19 H23 N O5, overall=83.01, db=83.01, CAS ID=668-63-3, KEGG ID=C08515, METLIN ID=67036 ]","CAS Number":"668-63-3","ChEBI ID":"","Compound Name":"Albomaculine","Ionization mode":"+","Mass":"345.157","Retention Time":"6.389","Score":"83.01","KEGG ID":"C08515","MS1 Composite Spectrum":"(346.1642, 3128.12)(347.1674, 685.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"allopurinol +3.156","Annotations":"allopurinol [ C5 H4 N4 O, overall=51.93, db=51.93, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ]","CAS Number":"315-30-0","ChEBI ID":"","Compound Name":"allopurinol +3.156","Ionization mode":"+","Mass":"136.0386","Retention Time":"3.156","Score":"51.93","KEGG ID":"C06816","MS1 Composite Spectrum":"(137.0459, 5906.61)(138.0552, 928.07)(139.0517, 1023.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"all-trans-hexaprenyl diphosphate +5.21775","Annotations":"all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=73.74, db=73.74, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ]","CAS Number":"","ChEBI ID":"","Compound Name":"all-trans-hexaprenyl diphosphate +5.21775","Ionization mode":"+","Mass":"603.3452","Retention Time":"5.21775","Score":"73.74","KEGG ID":"C01230","MS1 Composite Spectrum":"(604.3543, 3653.34)(605.3571, 1201.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"4","HMP ID":"","LMP ID":"LMPR03030005"},{"Metabolite":"alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol","Annotations":"alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol [ C9 H13 N3 O2, overall=76.22, db=76.22, KEGG ID=C19581, METLIN ID=73243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol","Ionization mode":"+","Mass":"212.1276","Retention Time":"6.26425","Score":"76.22","KEGG ID":"C19581","MS1 Composite Spectrum":"(213.1348, 28511.71)(214.1409, 3744.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Amylcinnamaldehyde","Annotations":"alpha-Amylcinnamaldehyde [ C14 H18 O, overall=75.07, db=75.07, 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":"224.1164","Retention Time":"2.041","Score":"75.07","KEGG ID":"C12288","MS1 Composite Spectrum":"(225.1236, 7114.62)(226.1286, 1317.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Anastrozole","Annotations":"Anastrozole [ C17 H19 N5, overall=63.39, db=63.39, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ]","CAS Number":"120511-73-1","ChEBI ID":"","Compound Name":"Anastrozole","Ionization mode":"+","Mass":"310.1889","Retention Time":"6.55825","Score":"63.39","KEGG ID":"C08159","MS1 Composite Spectrum":"(311.1965, 4235.99)(312.1983, 1286.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Anthranilic acid +5.6640005","Annotations":"Anthranilic acid [ C7 H7 N O2, overall=63.18, db=63.18, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ]","CAS Number":"118-92-3","ChEBI ID":"","Compound Name":"Anthranilic acid +5.6640005","Ionization mode":"+","Mass":"137.0476","Retention Time":"5.6640005","Score":"63.18","KEGG ID":"C00108","MS1 Composite Spectrum":"(138.0548, 11993.45)(139.0556, 2000.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Arecoline","Annotations":"Arecoline [ C8 H13 N O2, overall=85.58, db=85.58, CAS ID=300-08-3, KEGG ID=C10129, METLIN ID=43570 ]","CAS Number":"300-08-3","ChEBI ID":"","Compound Name":"Arecoline","Ionization mode":"+","Mass":"155.0949","Retention Time":"1.4455","Score":"85.58","KEGG ID":"C10129","MS1 Composite Spectrum":"(156.1021, 12609.17)(157.1046, 888.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Arg His","Annotations":"Asn Arg His [ C16 H27 N9 O5, overall=70.75, db=70.75, METLIN ID=22946 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Arg His","Ionization mode":"+","Mass":"447.1973","Retention Time":"7.046","Score":"70.75","KEGG ID":"","MS1 Composite Spectrum":"(448.204, 3611.61)(449.2071, 1013.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N9 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Atorvastatin +1.8387501","Annotations":"Atorvastatin [ C33 H35 F N2 O5, overall=61.21, db=61.21, CAS ID=134523-00-5, KEGG ID=C06834, METLIN ID=1136, HMP ID=HMDB05006 ]","CAS Number":"134523-00-5","ChEBI ID":"","Compound Name":"Atorvastatin +1.8387501","Ionization mode":"+","Mass":"558.2519","Retention Time":"1.8387501","Score":"61.21","KEGG ID":"C06834","MS1 Composite Spectrum":"(559.26, 2776.66)(560.263, 1587.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H35 F N2 O5","Frequency":"4","HMP ID":"HMDB05006","LMP ID":""},{"Metabolite":"Bestatin +3.3625","Annotations":"Bestatin [ C16 H24 N2 O4, overall=74.51, db=74.51, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +3.3625","Ionization mode":"+","Mass":"308.174","Retention Time":"3.3625","Score":"74.51","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.1613, 939.12)(309.1811, 3536.3)(310.1866, 811.48)(311.1858, 461.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Bis (2-hydroxypropyl) amine +5.68275","Annotations":"Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=87.10, db=87.10, CAS ID=110-97-4, METLIN ID=44741 ]","CAS Number":"110-97-4","ChEBI ID":"","Compound Name":"Bis (2-hydroxypropyl) amine +5.68275","Ionization mode":"+","Mass":"155.0923","Retention Time":"5.68275","Score":"87.1","KEGG ID":"","MS1 Composite Spectrum":"(156.0996, 48628.12)(157.1027, 4130.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Brucine","Annotations":"Brucine [ C23 H26 N2 O4, overall=77.92, db=77.92, CAS ID=4845-99-2, KEGG ID=C09084, METLIN ID=43921 ]","CAS Number":"4845-99-2","ChEBI ID":"","Compound Name":"Brucine","Ionization mode":"+","Mass":"394.1901","Retention Time":"1.40775","Score":"77.92","KEGG ID":"C09084","MS1 Composite Spectrum":"(395.1973, 3937.61)(396.2009, 1171.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital","Annotations":"butalbital [ C11 H16 N2 O3, overall=69.42, db=69.42, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital","Ionization mode":"+","Mass":"224.1168","Retention Time":"1.67575","Score":"69.42","KEGG ID":"","MS1 Composite Spectrum":"(225.1239, 10265.01)(226.1259, 2269.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +2.6065","Annotations":"butalbital [ C11 H16 N2 O3, overall=61.59, db=61.59, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +2.6065","Ionization mode":"+","Mass":"224.1169","Retention Time":"2.6065","Score":"61.59","KEGG ID":"","MS1 Composite Spectrum":"(225.1242, 4248.52)(226.1268, 1127.94)(227.121, 855.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H17 N5 O3 +2.91275","Annotations":"[ C10 H17 N5 O3, overall=47.73, db=0.00, mfg=95.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H17 N5 O3 +2.91275","Ionization mode":"+","Mass":"255.1325","Retention Time":"2.91275","Score":"47.73","KEGG ID":"","MS1 Composite Spectrum":"(256.1397, 23414.43)(257.1428, 3371.16)(258.1454, 904.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N5 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H20 N4 +9.467751","Annotations":"[ C10 H20 N4, overall=38.54, db=0.00, mfg=77.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H20 N4 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1637.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H57 N7 O11","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H40 N11 O2","Annotations":"[ C32 H40 N11 O2, overall=38.07, db=0.00, mfg=76.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H40 N11 O2","Ionization mode":"+","Mass":"610.3362","Retention Time":"1.4742501","Score":"38.07","KEGG ID":"","MS1 Composite Spectrum":"(611.3435, 4239.17)(612.3468, 1603.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H40 N11 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H29 N11 O2 S3","Annotations":"[ C33 H29 N11 O2 S3, overall=42.77, db=0.00, mfg=85.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H29 N11 O2 S3","Ionization mode":"+","Mass":"707.1671","Retention Time":"1.05475","Score":"42.77","KEGG ID":"","MS1 Composite Spectrum":"(708.1744, 3143.89)(709.1768, 1375.81)(710.1697, 875.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H29 N11 O2 S3","Frequency":"4","HMP 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Number":"","ChEBI ID":"","Compound Name":"C36 H50 N8 O3","Ionization mode":"+","Mass":"642.3996","Retention Time":"7.06475","Score":"33.2","KEGG ID":"","MS1 Composite Spectrum":"(643.4063, 1883.54)(644.414, 714.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H50 N8 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H71 N O6 S2","Annotations":"[ C36 H71 N O6 S2, overall=43.58, db=0.00, mfg=87.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H71 N O6 S2","Ionization mode":"+","Mass":"677.4709","Retention Time":"1.8975","Score":"43.58","KEGG ID":"","MS1 Composite Spectrum":"(678.4781, 3397.9)(679.4816, 1438.52)(680.4853, 735.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H71 N O6 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H60 N4 O4","Annotations":"[ C38 H60 N4 O4, overall=35.19, db=0.00, mfg=70.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H60 N4 O4","Ionization mode":"+","Mass":"636.4616","Retention Time":"4.6854997","Score":"35.19","KEGG ID":"","MS1 Composite Spectrum":"(637.4684, 2503.04)(638.4717, 1157.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H60 N4 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H50 N9 O3","Annotations":"[ C39 H50 N9 O3, overall=48.16, db=0.00, mfg=96.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H50 N9 O3","Ionization mode":"+","Mass":"692.4036","Retention Time":"1.2420001","Score":"48.16","KEGG ID":"","MS1 Composite Spectrum":"(693.4108, 6308.64)(694.4142, 3177.65)(695.4185, 808.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H50 N9 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H52 N27","Annotations":"[ C39 H52 N27, overall=33.06, db=0.00, mfg=66.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H52 N27","Ionization mode":"+","Mass":"898.4909","Retention Time":"1.692","Score":"33.06","KEGG ID":"","MS1 Composite Spectrum":"(921.4783, 1586.43)(922.4828, 691.8)(899.4986, 2140.34)(900.5008, 1332.1)(916.5233, 1016.25)(917.5238, 834.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H52 N27","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H16 Cl N10","Annotations":"[ C40 H16 Cl N10, overall=44.26, db=0.00, mfg=88.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H16 Cl N10","Ionization mode":"+","Mass":"671.1252","Retention Time":"1.0267501","Score":"44.26","KEGG ID":"","MS1 Composite Spectrum":"(672.1325, 9883.19)(673.1348, 6235.66)(674.1321, 4805.19)(675.1304, 1872.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H16 Cl N10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H38 N5 O3","Annotations":"[ C40 H38 N5 O3, overall=32.83, db=0.00, mfg=65.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H38 N5 O3","Ionization mode":"+","Mass":"636.2977","Retention Time":"1.10025","Score":"32.83","KEGG ID":"","MS1 Composite Spectrum":"(659.2882, 831.01)(637.3056, 1821.41)(638.3091, 1036.7)(654.3307, 6214.99)(655.3349, 3329.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H38 N5 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H51 N3 O3","Annotations":"[ C40 H51 N3 O3, overall=34.81, db=0.00, mfg=69.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H51 N3 O3","Ionization mode":"+","Mass":"621.3926","Retention Time":"4.4165","Score":"34.81","KEGG ID":"","MS1 Composite Spectrum":"(622.3998, 2899.15)(623.4048, 1291.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H51 N3 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H38 N5 S","Annotations":"[ C41 H38 N5 S, overall=47.43, db=0.00, mfg=94.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H38 N5 S","Ionization mode":"+","Mass":"632.2846","Retention Time":"1.484","Score":"47.43","KEGG ID":"","MS1 Composite Spectrum":"(633.2918, 5841.88)(634.2946, 2462.23)(635.2971, 896.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H38 N5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H85 O22 S","Annotations":"[ C41 H85 O22 S, overall=45.37, db=0.00, mfg=90.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H85 O22 S","Ionization mode":"+","Mass":"961.525","Retention Time":"1.08575","Score":"45.37","KEGG ID":"","MS1 Composite Spectrum":"(962.5327, 9853.55)(963.5357, 4710.46)(964.5363, 2509.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H85 O22 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H54 N3","Annotations":"[ C42 H54 N3, overall=35.66, db=0.00, mfg=71.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H54 N3","Ionization mode":"+","Mass":"600.4323","Retention Time":"4.59975","Score":"35.66","KEGG ID":"","MS1 Composite Spectrum":"(601.4396, 2647.86)(602.4427, 1161.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H54 N3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H32 Cl N19 O","Annotations":"[ C44 H32 Cl N19 O, overall=34.51, db=0.00, mfg=69.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H32 Cl N19 O","Ionization mode":"+","Mass":"877.2736","Retention Time":"1.01425","Score":"34.51","KEGG ID":"","MS1 Composite Spectrum":"(878.2809, 1974.23)(879.2802, 1476.91)(880.2792, 1326.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H32 Cl N19 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H76 O10","Annotations":"[ C48 H76 O10, overall=49.54, db=0.00, mfg=99.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H76 O10","Ionization mode":"+","Mass":"812.5436","Retention Time":"1.48025","Score":"49.54","KEGG ID":"","MS1 Composite Spectrum":"(835.5328, 4934.04)(836.5364, 2850.6)(813.5508, 39394.69)(814.5541, 20142.59)(815.5571, 5807.13)(816.5614, 1850.83)(830.5769, 34777.7)(831.5809, 19088.61)(832.583, 6137.1)(833.5871, 1042.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H76 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H91 Cl2 N3","Annotations":"[ C48 H91 Cl2 N3, 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mode":"+","Mass":"861.4607","Retention Time":"1.47925","Score":"45.89","KEGG ID":"","MS1 Composite Spectrum":"(862.468, 4064.56)(863.4705, 2591.38)(864.472, 1085.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H57 N8 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H3 N O3","Annotations":"[ C6 H3 N O3, overall=39.81, db=0.00, mfg=79.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H3 N O3","Ionization mode":"+","Mass":"137.0116","Retention Time":"1.41275","Score":"39.81","KEGG ID":"","MS1 Composite Spectrum":"(138.0185, 4989.27)(155.0455, 9262.39)(156.0479, 1133.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H3 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H15 N3 O3","Annotations":"[ C9 H15 N3 O3, overall=47.69, db=0.00, mfg=95.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H15 N3 O3","Ionization mode":"+","Mass":"213.1123","Retention Time":"5.52725","Score":"47.69","KEGG ID":"","MS1 Composite Spectrum":"(236.1014, 1970.97)(214.119, 26866.08)(215.1228, 2788.37)(216.1261, 748.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Canthiumine","Annotations":"Canthiumine [ C33 H36 N4 O4, overall=85.32, db=85.32, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ]","CAS Number":"26195-90-4","ChEBI ID":"","Compound Name":"Canthiumine","Ionization mode":"+","Mass":"569.3024","Retention Time":"1.4354999","Score":"85.32","KEGG ID":"C10000","MS1 Composite Spectrum":"(570.3089, 9216.76)(571.3116, 2996.88)(572.3134, 1239.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cavinine","Annotations":"Cavinine [ C18 H21 N O6, overall=74.82, db=74.82, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ]","CAS Number":"58189-38-1","ChEBI ID":"","Compound Name":"Cavinine","Ionization mode":"+","Mass":"347.1372","Retention Time":"1.51975","Score":"74.82","KEGG ID":"C08524","MS1 Composite Spectrum":"(370.1242, 609.4)(348.1436, 6226.54)(349.1489, 1587.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10492 +6.5930004","Annotations":"CAY10492 [ C17 H22 N3 O2, overall=64.42, db=64.42, CAS ID=252978-89-5, METLIN ID=44967 ]","CAS Number":"252978-89-5","ChEBI ID":"","Compound Name":"CAY10492 +6.5930004","Ionization mode":"+","Mass":"300.1687","Retention Time":"6.5930004","Score":"64.42","KEGG ID":"","MS1 Composite Spectrum":"(323.159, 1030.27)(301.1759, 4911.12)(302.1784, 1098.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"CCT018159","Annotations":"CCT018159 [ C20 H20 N2 O4, overall=81.97, db=81.97, CAS ID=171009-07-7, METLIN ID=45356 ]","CAS Number":"171009-07-7","ChEBI ID":"","Compound Name":"CCT018159","Ionization mode":"+","Mass":"352.1426","Retention Time":"2.0695","Score":"81.97","KEGG ID":"","MS1 Composite Spectrum":"(375.1321, 1261.21)(353.1498, 12413.92)(354.1527, 3201.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cefoselis","Annotations":"Cefoselis [ C19 H22 N8 O6 S2, overall=74.37, db=74.37, CAS ID=122841-10-5, KEGG ID=C11210, METLIN ID=68916 ]","CAS Number":"122841-10-5","ChEBI ID":"","Compound Name":"Cefoselis","Ionization mode":"+","Mass":"522.1128","Retention Time":"1.0365","Score":"74.37","KEGG ID":"C11210","MS1 Composite Spectrum":"(523.1177, 5595.5)(524.1175, 2013.85)(525.1109, 943.69)(540.1473, 21754.78)(541.1448, 7635.4)(542.1426, 3156.02)(543.1436, 790.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N8 O6 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cer(d18:0/h17:0)","Annotations":"Cer(d18:0/h17:0) [ C35 H71 N O4, overall=66.64, db=66.64, Lipid ID=LMSP02020019, METLIN ID=83732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(d18:0/h17:0)","Ionization mode":"+","Mass":"569.5375","Retention Time":"1.19","Score":"66.64","KEGG ID":"","MS1 Composite Spectrum":"(570.5447, 3749.89)(571.5474, 1749.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H71 N O4","Frequency":"4","HMP ID":"","LMP ID":"LMSP02020019"},{"Metabolite":"Chivosazole A +1.8365","Annotations":"Chivosazole A [ C49 H71 N O12, overall=69.61, db=69.61, KEGG ID=C15728, METLIN ID=71059 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chivosazole A +1.8365","Ionization mode":"+","Mass":"865.492","Retention Time":"1.8365","Score":"69.61","KEGG ID":"C15728","MS1 Composite Spectrum":"(866.4993, 3456.13)(867.5044, 2123.15)(868.5105, 872.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H71 N O12","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cimetidine","Annotations":"Cimetidine [ C10 H16 N6 S, overall=60.57, db=60.57, CAS ID=51481-61-9, KEGG ID=D00295, METLIN ID=1755 ]","CAS Number":"51481-61-9","ChEBI ID":"","Compound Name":"Cimetidine","Ionization mode":"+","Mass":"269.1451","Retention Time":"4.24275","Score":"60.57","KEGG ID":"D00295","MS1 Composite Spectrum":"(270.1524, 17743.39)(271.1562, 3294.55)(272.1507, 1740.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N6 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cimetidine sulfoxide","Annotations":"Cimetidine sulfoxide [ C10 H16 N6 O2 S, overall=46.43, db=46.43, CAS ID=101218-10-4, METLIN ID=1757 ]","CAS Number":"101218-10-4","ChEBI ID":"","Compound Name":"Cimetidine sulfoxide","Ionization mode":"+","Mass":"301.1351","Retention Time":"4.4795","Score":"46.43","KEGG ID":"","MS1 Composite Spectrum":"(302.1427, 5613.64)(303.1438, 1069.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N6 O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Delcorine","Annotations":"Delcorine [ C26 H41 N O7, overall=35.61, db=35.61, CAS ID=52358-55-1, KEGG ID=C08675, METLIN ID=67110 ]","CAS Number":"52358-55-1","ChEBI ID":"","Compound Name":"Delcorine","Ionization mode":"+","Mass":"496.3172","Retention Time":"1.68775","Score":"35.61","KEGG ID":"C08675","MS1 Composite Spectrum":"(497.3245, 1422.43)(498.3356, 730.61)(499.3088, 1026.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Demethylcitalopram","Annotations":"Demethylcitalopram [ C19 H19 F N2 O, overall=98.46, db=98.46, CAS ID=62498-67-3, KEGG ID=C16608, METLIN ID=1782 ]","CAS Number":"62498-67-3","ChEBI ID":"","Compound Name":"Demethylcitalopram","Ionization mode":"+","Mass":"310.1479","Retention Time":"4.28225","Score":"98.46","KEGG ID":"C16608","MS1 Composite Spectrum":"(311.1551, 23145.85)(312.1592, 5076.79)(313.1614, 794.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 F N2 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxycholic acid 3-glucuronide","Annotations":"Deoxycholic acid 3-glucuronide [ C30 H48 O10, overall=50.95, db=50.95, Lipid ID=LMST05010046, METLIN ID=57964 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxycholic acid 3-glucuronide","Ionization mode":"+","Mass":"585.3556","Retention Time":"8.01925","Score":"50.95","KEGG ID":"","MS1 Composite Spectrum":"(586.3628, 7150.76)(587.3661, 1857.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O10","Frequency":"4","HMP ID":"","LMP ID":"LMST05010046"},{"Metabolite":"Desacetylvinblastine","Annotations":"Desacetylvinblastine [ C44 H56 N4 O8, overall=63.50, db=63.50, CAS ID=3352-69-0, METLIN ID=731 ]","CAS Number":"3352-69-0","ChEBI ID":"","Compound Name":"Desacetylvinblastine","Ionization mode":"+","Mass":"790.3957","Retention Time":"5.78325","Score":"63.5","KEGG ID":"","MS1 Composite Spectrum":"(791.4029, 6621.42)(792.4065, 2271.69)(793.4048, 1252.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H56 N4 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"desethyletomidate","Annotations":"desethyletomidate [ C12 H12 N2 O2, overall=68.11, db=68.11, CAS ID=7036-56-8, METLIN ID=2645 ]","CAS Number":"7036-56-8","ChEBI ID":"","Compound Name":"desethyletomidate","Ionization mode":"+","Mass":"233.1174","Retention Time":"3.5285","Score":"68.11","KEGG ID":"","MS1 Composite Spectrum":"(234.1243, 8392.43)(235.1297, 1697.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylnizatidine","Annotations":"Desmethylnizatidine [ C11 H19 N5 O2 S2, overall=84.05, db=84.05, CAS ID=82586-78-5, METLIN ID=1587 ]","CAS Number":"82586-78-5","ChEBI ID":"","Compound Name":"Desmethylnizatidine","Ionization mode":"+","Mass":"334.1237","Retention Time":"3.5852501","Score":"84.05","KEGG ID":"","MS1 Composite Spectrum":"(335.1312, 7242.16)(336.1352, 1014.61)(337.1419, 731.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N5 O2 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylpirenzepine","Annotations":"Desmethylpirenzepine [ C18 H19 N5 O2, overall=80.17, db=80.17, CAS ID=63257-31-8, METLIN ID=1975 ]","CAS Number":"63257-31-8","ChEBI ID":"","Compound Name":"Desmethylpirenzepine","Ionization mode":"+","Mass":"337.1532","Retention Time":"1.285","Score":"80.17","KEGG ID":"","MS1 Composite Spectrum":"(360.1464, 726.77)(338.1604, 8086.64)(339.1651, 1934.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Didesmethylpheniramine","Annotations":"Didesmethylpheniramine [ C14 H16 N2, overall=63.89, db=63.89, CAS ID=19428-45-6, METLIN ID=1816 ]","CAS Number":"19428-45-6","ChEBI ID":"","Compound Name":"Didesmethylpheniramine","Ionization mode":"+","Mass":"234.1123","Retention Time":"4.844","Score":"63.89","KEGG ID":"","MS1 Composite Spectrum":"(235.1192, 4662.6)(236.124, 1184.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate","Annotations":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=68.21, db=68.21, KEGG ID=C04587, METLIN ID=66217 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate","Ionization mode":"+","Mass":"221.1264","Retention Time":"6.88425","Score":"68.21","KEGG ID":"C04587","MS1 Composite Spectrum":"(222.1337, 7647.28)(223.1366, 906.32)(224.1316, 924.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +6.5735","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=67.41, db=67.41, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +6.5735","Ionization mode":"+","Mass":"324.168","Retention Time":"6.5735","Score":"67.41","KEGG ID":"","MS1 Composite Spectrum":"(325.1754, 4306.55)(326.179, 1303.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethachlor","Annotations":"Dimethachlor [ C13 H18 Cl N O2, overall=90.30, db=90.30, CAS ID=50563-36-5, KEGG ID=C18718, METLIN ID=72494 ]","CAS Number":"50563-36-5","ChEBI ID":"","Compound Name":"Dimethachlor","Ionization mode":"+","Mass":"255.103","Retention Time":"3.99825","Score":"90.3","KEGG ID":"C18718","MS1 Composite Spectrum":"(256.1103, 23001.06)(257.1142, 3213.5)(258.1081, 9459.58)(259.1125, 1890.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 Cl N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +2.2424998","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=41.02, db=41.02, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +2.2424998","Ionization mode":"+","Mass":"588.2949","Retention Time":"2.2424998","Score":"41.02","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3018, 4485.24)(590.3032, 697.99)(591.317, 3022.21)(592.3208, 1159.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dioscorine","Annotations":"Dioscorine [ C13 H19 N O2, overall=76.01, db=76.01, CAS ID=3329-91-7, KEGG ID=C10142, METLIN ID=68148 ]","CAS Number":"3329-91-7","ChEBI ID":"","Compound Name":"Dioscorine","Ionization mode":"+","Mass":"221.1415","Retention Time":"6.1672497","Score":"76.01","KEGG ID":"C10142","MS1 Composite Spectrum":"(222.1488, 8060.03)(223.1527, 1751.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Docosahexaenoyl Serotonin +1.1835","Annotations":"Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=86.72, db=86.72, CAS ID=283601-58-1, METLIN ID=62951 ]","CAS Number":"283601-58-1","ChEBI ID":"","Compound Name":"Docosahexaenoyl Serotonin +1.1835","Ionization mode":"+","Mass":"508.3059","Retention Time":"1.1835","Score":"86.72","KEGG ID":"","MS1 Composite Spectrum":"(509.3132, 7736.34)(510.3197, 2686.83)(511.3222, 871.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"D-Ribose 1-diphosphate","Annotations":"D-Ribose 1-diphosphate [ C5 H12 O10 P2, overall=29.66, db=29.66, KEGG ID=C06248, METLIN ID=66359 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Ribose 1-diphosphate","Ionization mode":"+","Mass":"293.9931","Retention Time":"5.4125004","Score":"29.66","KEGG ID":"C06248","MS1 Composite Spectrum":"(316.9823, 6203.02)(610.9743, 2194.69)(294.9999, 4323.95)(588.9926, 1486.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 O10 P2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Echitovenine +1.4015001","Annotations":"Echitovenine [ C23 H28 N2 O4, overall=82.24, db=82.24, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Echitovenine +1.4015001","Ionization mode":"+","Mass":"396.2047","Retention Time":"1.4015001","Score":"82.24","KEGG ID":"C11784","MS1 Composite Spectrum":"(419.1945, 1072.27)(397.212, 13553.11)(398.2157, 3709.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Eicosapentaenoic Acid ethyl ester","Annotations":"Eicosapentaenoic Acid ethyl ester [ C22 H34 O2, overall=47.61, db=47.61, KEGG ID=C16184, METLIN ID=45153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Eicosapentaenoic Acid ethyl ester","Ionization mode":"+","Mass":"352.2402","Retention Time":"1.18475","Score":"47.61","KEGG ID":"C16184","MS1 Composite Spectrum":"(353.2451, 3637.63)(354.2519, 1579.15)(355.2562, 1537.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Elaeokanine C","Annotations":"Elaeokanine C [ C12 H21 N O2, overall=74.44, db=74.44, 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":"228.1841","Retention Time":"1.8605","Score":"74.44","KEGG ID":"C10592","MS1 Composite Spectrum":"(229.1914, 5578.86)(230.1912, 1012.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Erythrohydrobupropion +4.105","Annotations":"Erythrohydrobupropion [ C13 H20 Cl N O, overall=98.21, db=98.21, METLIN ID=62874, HMP ID=HMDB12227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erythrohydrobupropion +4.105","Ionization mode":"+","Mass":"241.1239","Retention Time":"4.105","Score":"98.21","KEGG ID":"","MS1 Composite Spectrum":"(242.1312, 133330.56)(243.1344, 17764.8)(244.1286, 42524.86)(245.1314, 5802.05)(246.137, 522.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 Cl N O","Frequency":"4","HMP ID":"HMDB12227","LMP ID":""},{"Metabolite":"Escitalopram","Annotations":"Escitalopram [ C20 H21 F N2 O, overall=84.53, db=84.53, CAS ID=128196-01-0, METLIN ID=58289, HMP ID=HMDB05028 ]","CAS Number":"128196-01-0","ChEBI ID":"","Compound Name":"Escitalopram","Ionization mode":"+","Mass":"324.1636","Retention Time":"4.2527504","Score":"84.53","KEGG ID":"","MS1 Composite Spectrum":"(325.1709, 13306.38)(326.1747, 2662.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 F N2 O","Frequency":"4","HMP ID":"HMDB05028","LMP ID":""},{"Metabolite":"Ethyldimethylaminopropyl Carbodiimide","Annotations":"Ethyldimethylaminopropyl Carbodiimide [ C8 H17 N3, overall=74.44, db=74.44, CAS ID=25952-53-8, METLIN ID=24064 ]","CAS Number":"25952-53-8","ChEBI ID":"","Compound Name":"Ethyldimethylaminopropyl Carbodiimide","Ionization mode":"+","Mass":"155.1421","Retention Time":"8.903501","Score":"74.44","KEGG ID":"","MS1 Composite Spectrum":"(156.1495, 7638.43)(157.1587, 897.46)(158.1533, 569.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Fampridine +7.45975","Annotations":"Fampridine [ C5 H6 N2, overall=98.51, db=98.51, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ]","CAS Number":"504-24-5","ChEBI ID":"","Compound Name":"Fampridine +7.45975","Ionization mode":"+","Mass":"94.0532","Retention Time":"7.45975","Score":"98.51","KEGG ID":"C13728","MS1 Composite Spectrum":"(95.0604, 44132.55)(96.0636, 3083.66)(112.0871, 374937.06)(113.0904, 23682.93)(114.0914, 2579.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Fenhexamid","Annotations":"Fenhexamid [ C14 H17 Cl2 N O2, overall=56.30, db=56.30, CAS ID=126833-17-8, KEGG ID=C18593, METLIN ID=72394 ]","CAS Number":"126833-17-8","ChEBI ID":"","Compound Name":"Fenhexamid","Ionization mode":"+","Mass":"301.0645","Retention Time":"2.91675","Score":"56.3","KEGG ID":"C18593","MS1 Composite Spectrum":"(302.0718, 5870.78)(303.0754, 1185.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 Cl2 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Flutolanil","Annotations":"Flutolanil [ C17 H16 F3 N O2, overall=76.01, db=76.01, CAS ID=66332-96-5, KEGG ID=C18502, METLIN ID=72308 ]","CAS Number":"66332-96-5","ChEBI ID":"","Compound Name":"Flutolanil","Ionization mode":"+","Mass":"340.14","Retention Time":"2.0387502","Score":"76.01","KEGG ID":"C18502","MS1 Composite Spectrum":"(341.1473, 7845.68)(342.1511, 1808.18)(343.153, 1255.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F3 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural","Annotations":"Furfural [ C5 H4 O2, overall=82.07, db=82.07, CAS ID=98-01-1, KEGG ID=C14279, METLIN ID=69936 ]","CAS Number":"98-01-1","ChEBI ID":"","Compound Name":"Furfural","Ionization mode":"+","Mass":"96.0217","Retention Time":"2.38475","Score":"82.07","KEGG ID":"C14279","MS1 Composite Spectrum":"(97.029, 14323.64)(98.0316, 1171.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gliquidone","Annotations":"Gliquidone [ C27 H33 N3 O6 S, overall=72.73, db=72.73, CAS ID=33342-05-1, METLIN ID=3123 ]","CAS Number":"33342-05-1","ChEBI ID":"","Compound Name":"Gliquidone","Ionization mode":"+","Mass":"544.2373","Retention Time":"1.52825","Score":"72.73","KEGG ID":"","MS1 Composite Spectrum":"(545.2438, 5456.74)(546.2454, 3096.93)(547.2456, 895.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H33 N3 O6 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln +7.7097497","Annotations":"Glu Gln [ C10 H17 N3 O6, overall=84.15, db=84.15, METLIN ID=23922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln +7.7097497","Ionization mode":"+","Mass":"275.1119","Retention Time":"7.7097497","Score":"84.15","KEGG ID":"","MS1 Composite Spectrum":"(276.1192, 15652.74)(277.1219, 2350.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln +7.8304996","Annotations":"Glu Gln [ C10 H17 N3 O6, overall=86.46, db=86.46, METLIN ID=23922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln +7.8304996","Ionization mode":"+","Mass":"275.1117","Retention Time":"7.8304996","Score":"86.46","KEGG ID":"","MS1 Composite Spectrum":"(276.1192, 16224.61)(277.1222, 2007.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Thr Lys","Annotations":"Gly Thr Lys [ C12 H24 N4 O5, overall=46.27, db=46.27, METLIN ID=18490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Thr Lys","Ionization mode":"+","Mass":"304.178","Retention Time":"6.168","Score":"46.27","KEGG ID":"","MS1 Composite Spectrum":"(327.1685, 709.8)(305.1853, 4284.59)(306.1874, 1021.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N4 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine +6.57725","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=72.89, db=72.89, 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 +6.57725","Ionization mode":"+","Mass":"205.1428","Retention Time":"6.57725","Score":"72.89","KEGG ID":"C02155","MS1 Composite Spectrum":"(206.15, 6808.33)(207.1544, 1116.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"4","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Glycyl-L-leucine +6.7","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=84.23, db=84.23, 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 +6.7","Ionization mode":"+","Mass":"188.1166","Retention Time":"6.7","Score":"84.23","KEGG ID":"C02155","MS1 Composite Spectrum":"(211.1072, 1948.84)(189.1236, 15830.03)(190.1261, 1995.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"4","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Gramine +5.8650002","Annotations":"Gramine [ C11 H14 N2, overall=64.42, db=64.42, CAS ID=87-52-5, KEGG ID=C08304, METLIN ID=66897 ]","CAS Number":"87-52-5","ChEBI ID":"","Compound Name":"Gramine +5.8650002","Ionization mode":"+","Mass":"196.0982","Retention Time":"5.8650002","Score":"64.42","KEGG ID":"C08304","MS1 Composite Spectrum":"(197.1055, 15338.84)(198.111, 1557.53)(199.1066, 1500.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Graphinone +5.40575","Annotations":"Graphinone [ C16 H24 O5, overall=84.11, db=84.11, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone +5.40575","Ionization mode":"+","Mass":"318.144","Retention Time":"5.40575","Score":"84.11","KEGG ID":"C09674","MS1 Composite Spectrum":"(319.1514, 7709.49)(320.156, 1285.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Hematoporphyrin","Annotations":"Hematoporphyrin [ C34 H38 N4 O6, overall=70.25, db=70.25, CAS ID=14459-29-1, METLIN ID=5638, HMP ID=HMDB00668 ]","CAS Number":"14459-29-1","ChEBI ID":"","Compound Name":"Hematoporphyrin","Ionization mode":"+","Mass":"598.2791","Retention Time":"1.161","Score":"70.25","KEGG ID":"","MS1 Composite Spectrum":"(599.2864, 2332.16)(600.2921, 1429.41)(601.293, 620.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O6","Frequency":"4","HMP ID":"HMDB00668","LMP ID":""},{"Metabolite":"Histamine","Annotations":"Histamine [ C5 H9 N3, overall=78.17, db=78.17, 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":"7.4639997","Score":"78.17","KEGG ID":"C00388","MS1 Composite Spectrum":"(112.0869, 65268.66)(113.0943, 4498.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N3","Frequency":"4","HMP ID":"HMDB00870","LMP ID":""},{"Metabolite":"Homatropine +1.3785001","Annotations":"Homatropine [ C16 H21 N O3, overall=81.02, db=81.02, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ]","CAS Number":"87-00-3","ChEBI ID":"","Compound Name":"Homatropine +1.3785001","Ionization mode":"+","Mass":"275.1526","Retention Time":"1.3785001","Score":"81.02","KEGG ID":"C07814","MS1 Composite Spectrum":"(276.1599, 10233.29)(277.1622, 2230.43)(293.1887, 1588.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +7.7405","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=86.59, db=86.59, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +7.7405","Ionization mode":"+","Mass":"244.1427","Retention Time":"7.7405","Score":"86.59","KEGG ID":"","MS1 Composite Spectrum":"(245.1499, 57010.83)(246.1531, 7204.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxythiopental","Annotations":"Hydroxythiopental [ C11 H18 N2 O3 S, overall=64.21, db=64.21, CAS ID=104328-21-4, METLIN ID=2834 ]","CAS Number":"104328-21-4","ChEBI ID":"","Compound Name":"Hydroxythiopental","Ionization mode":"+","Mass":"275.1289","Retention Time":"4.66125","Score":"64.21","KEGG ID":"","MS1 Composite Spectrum":"(276.1361, 12352.77)(277.1397, 2183.9)(278.134, 3526.58)(279.1391, 850.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxythiopental +4.89075","Annotations":"Hydroxythiopental [ C11 H18 N2 O3 S, overall=62.07, db=62.07, CAS ID=104328-21-4, METLIN ID=2834 ]","CAS Number":"104328-21-4","ChEBI ID":"","Compound Name":"Hydroxythiopental +4.89075","Ionization mode":"+","Mass":"275.129","Retention Time":"4.89075","Score":"62.07","KEGG ID":"","MS1 Composite Spectrum":"(276.1362, 185447.81)(277.1397, 26619.16)(278.1335, 55766.1)(279.1367, 8498.98)(280.1396, 870.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Indicumenone +1.57525","Annotations":"Indicumenone [ C15 H24 O3, overall=85.85, db=85.85, KEGG ID=C17612, METLIN ID=71816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indicumenone +1.57525","Ionization mode":"+","Mass":"252.1728","Retention Time":"1.57525","Score":"85.85","KEGG ID":"C17612","MS1 Composite Spectrum":"(253.18, 13322.76)(254.1837, 2375.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutylmethylxanthine +1.3425","Annotations":"Isobutylmethylxanthine [ C10 H14 N4 O2, overall=48.74, db=48.74, CAS ID=28822-58-4, METLIN ID=44462 ]","CAS Number":"28822-58-4","ChEBI ID":"","Compound Name":"Isobutylmethylxanthine +1.3425","Ionization mode":"+","Mass":"222.1115","Retention Time":"1.3425","Score":"48.74","KEGG ID":"","MS1 Composite Spectrum":"(223.1206, 2937.58)(224.1266, 1068.51)(240.1457, 5677.95)(241.1469, 2360.47)(242.1434, 2265.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutyrylglycine +6.278","Annotations":"Isobutyrylglycine [ C6 H11 N O3, overall=85.48, db=85.48, CAS ID=15926-18-8, METLIN ID=5698, HMP ID=HMDB00730 ]","CAS Number":"15926-18-8","ChEBI ID":"","Compound Name":"Isobutyrylglycine +6.278","Ionization mode":"+","Mass":"145.0745","Retention Time":"6.278","Score":"85.48","KEGG ID":"","MS1 Composite Spectrum":"(146.0815, 92992.66)(147.0857, 6527.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"4","HMP ID":"HMDB00730","LMP ID":""},{"Metabolite":"Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.)","Annotations":"Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) [ C18 H19 N3 O5, overall=67.05, db=67.05, CAS ID=88977-30-4, METLIN ID=875 ]","CAS Number":"88977-30-4","ChEBI ID":"","Compound Name":"Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.)","Ionization mode":"+","Mass":"357.1327","Retention Time":"1.17325","Score":"67.05","KEGG ID":"","MS1 Composite Spectrum":"(358.1397, 3688.28)(359.1451, 1102.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N3 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +2.145","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=68.85, db=68.85, 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 +2.145","Ionization mode":"+","Mass":"590.3109","Retention Time":"2.145","Score":"68.85","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3182, 2801.23)(592.3214, 1259.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"4","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"JWH 018 N-(5-hydroxypentyl) metabolite","Annotations":"JWH 018 N-(5-hydroxypentyl) metabolite [ C24 H23 N O2, overall=72.52, db=72.52, METLIN ID=64910 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JWH 018 N-(5-hydroxypentyl) metabolite","Ionization mode":"+","Mass":"379.1564","Retention Time":"6.76925","Score":"72.52","KEGG ID":"","MS1 Composite Spectrum":"(380.1637, 4391.92)(381.1683, 1187.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H23 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0)","Annotations":"KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) [ C59 H109 N O21, overall=55.49, db=55.49, Lipid ID=LMSP0601DH03, METLIN ID=56788 ]","CAS Number":"","ChEBI ID":"","Compound Name":"KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0)","Ionization mode":"+","Mass":"1184.7765","Retention Time":"5.69425","Score":"55.49","KEGG ID":"","MS1 Composite Spectrum":"(1185.7805, 1931.0)(1186.783, 829.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C59 H109 N O21","Frequency":"4","HMP ID":"","LMP ID":"LMSP0601DH03"},{"Metabolite":"L-Adrenaline +6.1095","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=29.11, db=29.11, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +6.1095","Ionization mode":"+","Mass":"183.0903","Retention Time":"6.1095","Score":"29.11","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.098, 3362.83)(185.0954, 895.65)(186.0878, 890.03)(201.1234, 1365.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"L-beta-aspartyl-L-alanine","Annotations":"L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=76.80, db=76.80, METLIN ID=62011, HMP ID=HMDB11162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-beta-aspartyl-L-alanine","Ionization mode":"+","Mass":"204.0751","Retention Time":"2.266","Score":"76.8","KEGG ID":"","MS1 Composite Spectrum":"(205.0822, 8928.34)(206.0872, 1058.47)(222.11, 1323.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5","Frequency":"4","HMP ID":"HMDB11162","LMP ID":""},{"Metabolite":"Lentiginosine +6.9515","Annotations":"Lentiginosine [ C8 H15 N O2, overall=87.74, db=87.74, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +6.9515","Ionization mode":"+","Mass":"157.1102","Retention Time":"6.9515","Score":"87.74","KEGG ID":"C10155","MS1 Composite Spectrum":"(158.1175, 19924.61)(159.1205, 1861.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Letrozole","Annotations":"Letrozole [ C17 H11 N5, overall=70.19, db=70.19, KEGG ID=C08163, METLIN ID=43225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Letrozole","Ionization mode":"+","Mass":"302.1273","Retention Time":"1.33575","Score":"70.19","KEGG ID":"C08163","MS1 Composite Spectrum":"(303.1344, 4579.79)(304.1374, 1390.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H11 N5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +3.6157498","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=85.15, db=85.15, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +3.6157498","Ionization mode":"+","Mass":"202.1321","Retention Time":"3.6157498","Score":"85.15","KEGG ID":"","MS1 Composite Spectrum":"(225.121, 1417.03)(203.1394, 17210.0)(204.1424, 2241.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene F4","Annotations":"Leukotriene F4 [ C28 H44 N2 O8 S, overall=83.98, db=83.98, 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":"585.3085","Retention Time":"1.0627501","Score":"83.98","KEGG ID":"C06462","MS1 Composite Spectrum":"(586.3158, 16733.09)(587.3193, 6630.32)(588.324, 1825.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N2 O8 S","Frequency":"4","HMP ID":"HMDB06465","LMP ID":"LMFA03020009"},{"Metabolite":"L-Histidinal","Annotations":"L-Histidinal [ C6 H9 N3 O, overall=82.38, db=82.38, CAS ID=, KEGG ID=C01929, METLIN ID=63490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Histidinal","Ionization mode":"+","Mass":"139.0746","Retention Time":"3.211","Score":"82.38","KEGG ID":"C01929","MS1 Composite Spectrum":"(140.082, 13718.05)(141.0845, 2082.56)(142.086, 894.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lucanthone","Annotations":"Lucanthone [ C20 H24 N2 O S, overall=67.86, db=67.86, CAS ID=479-50-5, KEGG ID=C11715, METLIN ID=69172 ]","CAS Number":"479-50-5","ChEBI ID":"","Compound Name":"Lucanthone","Ionization mode":"+","Mass":"340.1646","Retention Time":"1.77625","Score":"67.86","KEGG ID":"C11715","MS1 Composite Spectrum":"(363.1573, 943.89)(341.1715, 4799.76)(342.1757, 1303.86)(343.1721, 433.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Met Lys","Annotations":"Lys Met Lys [ C17 H35 N5 O4 S, overall=60.57, db=60.57, METLIN ID=23354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Met Lys","Ionization mode":"+","Mass":"413.7543","Retention Time":"5.8015","Score":"60.57","KEGG ID":"","MS1 Composite Spectrum":"(414.7605, 1562.81)(828.5163, 3604.24)(829.5184, 1523.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N5 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Trp Ile","Annotations":"Lys Trp Ile [ C23 H35 N5 O4, overall=72.47, db=72.47, METLIN ID=17004 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Trp Ile","Ionization mode":"+","Mass":"445.2687","Retention Time":"1.0985","Score":"72.47","KEGG ID":"","MS1 Composite Spectrum":"(446.276, 3241.61)(447.2774, 1097.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H35 N5 O4","Frequency":"4","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=74.27, db=74.27, KEGG ID=C04698, METLIN ID=66242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside","Ionization mode":"+","Mass":"362.1186","Retention Time":"5.684","Score":"74.27","KEGG ID":"C04698","MS1 Composite Spectrum":"(363.1258, 10358.62)(364.1297, 1137.9)(365.1356, 1204.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate","Annotations":"Methyldopate [ C12 H17 N O4, overall=47.62, db=47.62, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate","Ionization mode":"+","Mass":"239.1183","Retention Time":"6.5857496","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(240.1258, 1879.18)(257.1496, 1891.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"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=74.56, db=74.56, 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":"562.3437","Retention Time":"6.84225","Score":"74.56","KEGG ID":"","MS1 Composite Spectrum":"(563.3508, 18008.95)(564.3546, 4239.7)(565.3594, 800.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H48 O3","Frequency":"4","HMP ID":"","LMP ID":"LMST03020543"},{"Metabolite":"Monalide","Annotations":"Monalide [ C13 H18 Cl N O, overall=97.30, db=97.30, CAS ID=7287-36-7, KEGG ID=C19053, METLIN ID=72802 ]","CAS Number":"7287-36-7","ChEBI ID":"","Compound Name":"Monalide","Ionization mode":"+","Mass":"239.1082","Retention Time":"3.84925","Score":"97.3","KEGG ID":"C19053","MS1 Composite Spectrum":"(240.1152, 15251.36)(241.1194, 2363.41)(242.1127, 5317.76)(243.1174, 886.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 Cl N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine +3.4955","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=80.99, db=80.99, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine +3.4955","Ionization mode":"+","Mass":"240.1212","Retention Time":"3.4955","Score":"80.99","KEGG ID":"C04138","MS1 Composite Spectrum":"(263.1103, 15793.8)(264.114, 2156.36)(241.1287, 11525.71)(242.1335, 1083.34)(243.1347, 999.17)(258.1571, 1438.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Diethylphenylacetamide","Annotations":"N,N-Diethylphenylacetamide [ C12 H17 N O, overall=72.67, db=72.67, 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":"213.1124","Retention Time":"6.128","Score":"72.67","KEGG ID":"C10938","MS1 Composite Spectrum":"(214.1196, 10737.32)(215.1267, 1968.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-ornithine","Annotations":"N2-Acetyl-L-ornithine [ C7 H14 N2 O3, overall=50.03, db=50.03, CAS ID=2185-16-2, KEGG ID=C00437, METLIN ID=3303 ]","CAS Number":"2185-16-2","ChEBI ID":"","Compound Name":"N2-Acetyl-L-ornithine","Ionization mode":"+","Mass":"174.1004","Retention Time":"7.7465","Score":"50.03","KEGG ID":"C00437","MS1 Composite Spectrum":"(175.1077, 12484.59)(176.1043, 2581.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Neurodazine","Annotations":"Neurodazine [ C27 H21 Cl N2 O3, overall=54.19, db=54.19, CAS ID=937807-66-4, METLIN ID=64807 ]","CAS Number":"937807-66-4","ChEBI ID":"","Compound Name":"Neurodazine","Ionization mode":"+","Mass":"456.1227","Retention Time":"1.95425","Score":"54.19","KEGG ID":"","MS1 Composite Spectrum":"(457.1296, 2725.93)(458.1334, 1762.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H21 Cl N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +3.36275","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=68.94, db=68.94, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +3.36275","Ionization mode":"+","Mass":"181.0742","Retention Time":"3.36275","Score":"68.94","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0815, 7583.99)(183.0855, 1470.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +7.05725","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=91.51, db=91.51, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +7.05725","Ionization mode":"+","Mass":"198.1009","Retention Time":"7.05725","Score":"91.51","KEGG ID":"C19712","MS1 Composite Spectrum":"(199.1081, 18792.35)(200.1122, 2452.24)(201.1077, 645.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxypentobarbital +6.8005","Annotations":"N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=52.29, db=52.29, CAS ID=62298-51-5, METLIN ID=1765 ]","CAS Number":"62298-51-5","ChEBI ID":"","Compound Name":"N-Hydroxypentobarbital +6.8005","Ionization mode":"+","Mass":"242.1265","Retention Time":"6.8005","Score":"52.29","KEGG ID":"","MS1 Composite Spectrum":"(243.1338, 2630.27)(244.1392, 1110.32)(260.1612, 2294.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Nicotinamide riboside +1.7692499","Annotations":"Nicotinamide riboside [ C11 H15 N2 O5, overall=97.88, db=97.88, 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 +1.7692499","Ionization mode":"+","Mass":"237.0641","Retention Time":"1.7692499","Score":"97.88","KEGG ID":"C03150","MS1 Composite Spectrum":"(238.0717, 5088.88)(239.0759, 844.0)(255.0979, 41405.79)(256.1015, 5592.77)(257.1061, 1038.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N2 O5","Frequency":"4","HMP ID":"HMDB00855","LMP ID":""},{"Metabolite":"N-Nitroso-N-methylurethane","Annotations":"N-Nitroso-N-methylurethane [ C4 H8 N2 O3, overall=72.67, db=72.67, 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":"132.0536","Retention Time":"3.4229999","Score":"72.67","KEGG ID":"C19301","MS1 Composite Spectrum":"(155.0443, 1652.57)(133.0611, 9800.02)(134.065, 1065.23)(135.0664, 982.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Nonoxynol-9","Annotations":"Nonoxynol-9 [ C33 H60 O10, overall=67.24, db=67.24, CAS ID=, METLIN ID=43278 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonoxynol-9","Ionization mode":"+","Mass":"633.4451","Retention Time":"1.70675","Score":"67.24","KEGG ID":"","MS1 Composite Spectrum":"(634.4524, 4164.74)(635.4555, 1890.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H60 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Octylamine +4.388","Annotations":"Octylamine [ C8 H19 N, overall=97.80, db=97.80, CAS ID=111-86-4, KEGG ID=C01740, METLIN ID=65641 ]","CAS Number":"111-86-4","ChEBI ID":"","Compound Name":"Octylamine +4.388","Ionization mode":"+","Mass":"129.1517","Retention Time":"4.388","Score":"97.8","KEGG ID":"C01740","MS1 Composite Spectrum":"(130.159, 43037.74)(131.1624, 4822.0)(132.1649, 871.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Orthoform +6.8174996","Annotations":"Orthoform [ C8 H9 N O3, overall=72.00, db=72.00, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ]","CAS Number":"536-25-4","ChEBI ID":"","Compound Name":"Orthoform +6.8174996","Ionization mode":"+","Mass":"167.0583","Retention Time":"6.8174996","Score":"72","KEGG ID":"C14171","MS1 Composite Spectrum":"(168.0655, 6361.13)(169.0695, 1091.52)(185.0942, 739.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C43 H70 N O8 P, overall=66.93, db=66.93, Lipid ID=LMGP02010731, METLIN ID=76966 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"781.467","Retention Time":"7.6584997","Score":"66.93","KEGG ID":"","MS1 Composite Spectrum":"(782.4743, 4539.87)(783.4777, 1877.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H70 N O8 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP02010731"},{"Metabolite":"PE(O-18:0/0:0)","Annotations":"PE(O-18:0/0:0) [ C23 H50 N O6 P, overall=47.46, db=47.46, Lipid ID=LMGP02060003, METLIN ID=46717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(O-18:0/0:0)","Ionization mode":"+","Mass":"489.3153","Retention Time":"3.88975","Score":"47.46","KEGG ID":"","MS1 Composite Spectrum":"(490.3225, 3329.09)(491.326, 1092.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H50 N O6 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP02060003"},{"Metabolite":"Penicilloate","Annotations":"Penicilloate [ C20 H25 N5 O7 S, overall=76.27, db=76.27, CAS ID=, METLIN ID=1225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Penicilloate","Ionization mode":"+","Mass":"496.1763","Retention Time":"6.0567503","Score":"76.27","KEGG ID":"","MS1 Composite Spectrum":"(497.184, 31121.73)(498.1872, 6825.34)(499.19, 2144.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H25 N5 O7 S","Frequency":"4","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=51.87, db=51.87, Lipid ID=LMGP02040010, METLIN ID=40770 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE-NMe(O-14:0/O-14:0)","Ionization mode":"+","Mass":"643.4873","Retention Time":"2.03825","Score":"51.87","KEGG ID":"","MS1 Composite Spectrum":"(644.4944, 3150.88)(645.4978, 1068.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H72 N O6 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP02040010"},{"Metabolite":"Phenylephrine 3-O-sulfate","Annotations":"Phenylephrine 3-O-sulfate [ C9 H13 N O5 S, overall=73.44, db=73.44, CAS ID=, METLIN ID=711 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phenylephrine 3-O-sulfate","Ionization mode":"+","Mass":"247.0521","Retention Time":"1.04125","Score":"73.44","KEGG ID":"","MS1 Composite Spectrum":"(248.0597, 5227.69)(249.0613, 1228.94)(250.0578, 703.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phosphoenol-4-deoxy-3-tetrulosonate","Annotations":"Phosphoenol-4-deoxy-3-tetrulosonate [ C4 H7 O7 P, overall=59.88, db=59.88, KEGG ID=C04309, METLIN ID=66160 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phosphoenol-4-deoxy-3-tetrulosonate","Ionization mode":"+","Mass":"197.994","Retention Time":"6.8375","Score":"59.88","KEGG ID":"C04309","MS1 Composite Spectrum":"(199.0013, 6908.22)(200.0045, 811.67)(200.9969, 1849.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 O7 P","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"P-Hydroxydesmethylgliquidone","Annotations":"P-Hydroxydesmethylgliquidone [ C26 H31 N3 O7 S, overall=73.84, db=73.84, CAS ID=57081-87-5, METLIN ID=3127 ]","CAS Number":"57081-87-5","ChEBI ID":"","Compound Name":"P-Hydroxydesmethylgliquidone","Ionization mode":"+","Mass":"529.1894","Retention Time":"1.1825001","Score":"73.84","KEGG ID":"","MS1 Composite Spectrum":"(530.1962, 6841.4)(531.199, 3074.42)(532.202, 1377.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H31 N3 O7 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxynorpseudoephedrine","Annotations":"p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=64.05, db=64.05, CAS ID=552-85-2, METLIN ID=2017 ]","CAS Number":"552-85-2","ChEBI ID":"","Compound Name":"p-Hydroxynorpseudoephedrine","Ionization mode":"+","Mass":"167.0952","Retention Time":"4.853","Score":"64.05","KEGG ID":"","MS1 Composite Spectrum":"(168.1025, 8227.33)(169.1043, 1737.87)(185.1302, 1281.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxynorpseudoephedrine +1.95375","Annotations":"p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=77.93, db=77.93, CAS ID=552-85-2, METLIN ID=2017 ]","CAS Number":"552-85-2","ChEBI ID":"","Compound Name":"p-Hydroxynorpseudoephedrine +1.95375","Ionization mode":"+","Mass":"184.1214","Retention Time":"1.95375","Score":"77.93","KEGG ID":"","MS1 Composite Spectrum":"(185.1286, 10540.85)(186.1298, 1562.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PI(O-16:0/16:0)","Annotations":"PI(O-16:0/16:0) [ C41 H81 O12 P, overall=87.68, db=87.68, Lipid ID=LMGP06020083, METLIN ID=81067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(O-16:0/16:0)","Ionization mode":"+","Mass":"796.5489","Retention Time":"1.33225","Score":"87.68","KEGG ID":"","MS1 Composite Spectrum":"(819.5363, 1435.82)(797.5564, 4909.15)(798.5591, 2200.31)(799.561, 893.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H81 O12 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP06020083"},{"Metabolite":"Pinacidil-N-Oxide","Annotations":"Pinacidil-N-Oxide [ C13 H19 N5 O, overall=69.82, db=69.82, CAS ID=83285-82-9, METLIN ID=1942 ]","CAS Number":"83285-82-9","ChEBI ID":"","Compound Name":"Pinacidil-N-Oxide","Ionization mode":"+","Mass":"261.158","Retention Time":"1.3457501","Score":"69.82","KEGG ID":"","MS1 Composite Spectrum":"(262.1651, 5163.36)(263.1649, 940.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +6.3184996","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 +6.3184996","Ionization mode":"+","Mass":"85.0891","Retention Time":"6.3184996","Score":"87.43","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0964, 40846.16)(87.0995, 2938.51)(103.1233, 2858.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Piperyline","Annotations":"Piperyline [ C16 H17 N O3, overall=81.67, db=81.67, CAS ID=25924-78-1, KEGG ID=C10174, METLIN ID=68174 ]","CAS Number":"25924-78-1","ChEBI ID":"","Compound Name":"Piperyline","Ionization mode":"+","Mass":"271.1214","Retention Time":"1.3824999","Score":"81.67","KEGG ID":"C10174","MS1 Composite Spectrum":"(272.1287, 4298.67)(273.1319, 930.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Lys Gln","Annotations":"Pro Lys Gln [ C16 H29 N5 O5, overall=78.29, db=78.29, METLIN ID=22577 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Lys Gln","Ionization mode":"+","Mass":"371.2157","Retention Time":"1.758","Score":"78.29","KEGG ID":"","MS1 Composite Spectrum":"(372.2226, 6616.43)(373.2265, 1394.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N5 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Lys","Annotations":"Pro Pro Lys [ C16 H28 N4 O4, overall=69.00, db=69.00, METLIN ID=22430 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Lys","Ionization mode":"+","Mass":"357.2353","Retention Time":"2.3925","Score":"69","KEGG ID":"","MS1 Composite Spectrum":"(358.2426, 2986.58)(359.2462, 700.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PS(19:0/0:0) +6.55025","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=63.55, db=63.55, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0) +6.55025","Ionization mode":"+","Mass":"539.323","Retention Time":"6.55025","Score":"63.55","KEGG ID":"","MS1 Composite Spectrum":"(540.3304, 29352.52)(541.3333, 4078.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"4","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=62.78, db=62.78, 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":"871.5349","Retention Time":"5.963","Score":"62.78","KEGG ID":"","MS1 Composite Spectrum":"(872.5422, 2274.72)(873.5447, 1248.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 N O10 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP03010479"},{"Metabolite":"Riboflavin (Vitamin B2)","Annotations":"Riboflavin (Vitamin B2) [ C17 H20 N4 O6, overall=81.50, db=81.50, 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":"376.1389","Retention Time":"2.969","Score":"81.5","KEGG ID":"C00255","MS1 Composite Spectrum":"(399.1311, 821.78)(377.1455, 6317.47)(378.1499, 1384.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin +1.6135","Annotations":"Rishitin [ C14 H22 O2, overall=83.56, db=83.56, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin +1.6135","Ionization mode":"+","Mass":"222.1622","Retention Time":"1.6135","Score":"83.56","KEGG ID":"C09715","MS1 Composite Spectrum":"(223.1695, 8250.19)(224.1715, 1383.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Asp Met","Annotations":"Ser Asp Met [ C12 H21 N3 O7 S, overall=64.33, db=64.33, METLIN ID=18455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Asp Met","Ionization mode":"+","Mass":"373.093","Retention Time":"1.039","Score":"64.33","KEGG ID":"","MS1 Composite Spectrum":"(374.1003, 10680.95)(375.0983, 3489.35)(376.097, 855.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O7 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Sericetin Diacetate","Annotations":"Sericetin Diacetate [ C29 H28 O7, overall=65.20, db=65.20, CAS ID=, METLIN ID=43609 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sericetin Diacetate","Ionization mode":"+","Mass":"505.2126","Retention Time":"1.18175","Score":"65.2","KEGG ID":"","MS1 Composite Spectrum":"(506.2199, 6208.87)(507.2249, 2713.36)(508.228, 825.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H28 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Sobetirome","Annotations":"Sobetirome [ C20 H24 O4, overall=80.53, db=80.53, CAS ID=211110-63-3, KEGG ID=C15618, METLIN ID=70980 ]","CAS Number":"211110-63-3","ChEBI ID":"","Compound Name":"Sobetirome","Ionization mode":"+","Mass":"350.1483","Retention Time":"1.347","Score":"80.53","KEGG ID":"C15618","MS1 Composite Spectrum":"(351.1555, 5791.82)(352.1592, 1325.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Stovaine","Annotations":"Stovaine [ C14 H21 N O2, overall=28.30, db=28.30, CAS ID=644-26-8, KEGG ID=C14169, METLIN ID=69848 ]","CAS Number":"644-26-8","ChEBI ID":"","Compound Name":"Stovaine","Ionization mode":"+","Mass":"235.1586","Retention Time":"1.277","Score":"28.3","KEGG ID":"C14169","MS1 Composite Spectrum":"(236.1653, 4397.1)(237.1764, 1488.85)(488.3555, 1109.76)(471.3232, 907.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Stovaine +4.0792503","Annotations":"Stovaine [ C14 H21 N O2, overall=76.93, db=76.93, CAS ID=644-26-8, KEGG ID=C14169, METLIN ID=69848 ]","CAS Number":"644-26-8","ChEBI ID":"","Compound Name":"Stovaine +4.0792503","Ionization mode":"+","Mass":"257.1379","Retention Time":"4.0792503","Score":"76.93","KEGG ID":"C14169","MS1 Composite Spectrum":"(258.1452, 6952.21)(259.1488, 1377.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Tenovin-6 +3.4905","Annotations":"Tenovin-6 [ C25 H34 N4 O2 S, overall=83.27, db=83.27, CAS ID=1011557-82-6, METLIN ID=45456 ]","CAS Number":"1011557-82-6","ChEBI ID":"","Compound Name":"Tenovin-6 +3.4905","Ionization mode":"+","Mass":"454.2411","Retention Time":"3.4905","Score":"83.27","KEGG ID":"","MS1 Composite Spectrum":"(455.2482, 1878.57)(472.2749, 27478.66)(473.2784, 6009.68)(474.2818, 1462.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N4 O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Teprenone","Annotations":"Teprenone [ C23 H38 O, overall=78.85, db=78.85, CAS ID=6809-52-5, KEGG ID=C13297, METLIN ID=2719 ]","CAS Number":"6809-52-5","ChEBI ID":"","Compound Name":"Teprenone","Ionization mode":"+","Mass":"352.2724","Retention Time":"1.5799999","Score":"78.85","KEGG ID":"C13297","MS1 Composite Spectrum":"(353.2803, 4602.21)(354.283, 1168.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O","Frequency":"4","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=47.21, db=47.21, Lipid ID=LMFA05000016, METLIN ID=75243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"tetradeca-13-en-2,4-diyn-1-ol","Ionization mode":"+","Mass":"182.1671","Retention Time":"1.1235","Score":"47.21","KEGG ID":"","MS1 Composite Spectrum":"(205.1584, 2209.22)(183.1743, 1293.79)(382.3683, 985.89)(365.3435, 896.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 O","Frequency":"4","HMP ID":"","LMP ID":"LMFA05000016"},{"Metabolite":"Tetranor-PGF1alpha +1.21375","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=68.17, db=68.17, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha +1.21375","Ionization mode":"+","Mass":"317.2215","Retention Time":"1.21375","Score":"68.17","KEGG ID":"","MS1 Composite Spectrum":"(318.2287, 10109.44)(319.2312, 2740.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"4","HMP ID":"","LMP ID":"LMFA03010213"},{"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=66.44, db=66.44, 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":"847.7623","Retention Time":"1.11625","Score":"66.44","KEGG ID":"","MS1 Composite Spectrum":"(848.7695, 2156.99)(849.7738, 1305.3)(850.7821, 1018.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H98 O6","Frequency":"4","HMP ID":"","LMP ID":"LMGL03010033"},{"Metabolite":"THA +1.05075","Annotations":"THA [ C24 H36 O2, overall=99.20, db=99.20, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +1.05075","Ionization mode":"+","Mass":"356.2716","Retention Time":"1.05075","Score":"99.2","KEGG ID":"","MS1 Composite Spectrum":"(357.2789, 74934.73)(358.2828, 20178.54)(359.2865, 3385.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Thr Ala Thr +6.4452496","Annotations":"Thr Ala Thr [ C11 H21 N3 O6, overall=70.61, db=70.61, METLIN ID=23238 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ala Thr +6.4452496","Ionization mode":"+","Mass":"291.1433","Retention Time":"6.4452496","Score":"70.61","KEGG ID":"","MS1 Composite Spectrum":"(292.1506, 7142.19)(293.1548, 1530.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Thymine","Annotations":"Thymine [ C5 H6 N2 O2, overall=55.77, db=55.77, CAS ID=65-71-4, KEGG ID=C00178, METLIN ID=290, HMP ID=HMDB00262 ]","CAS Number":"65-71-4","ChEBI ID":"","Compound Name":"Thymine","Ionization mode":"+","Mass":"126.043","Retention Time":"1.5730001","Score":"55.77","KEGG ID":"C00178","MS1 Composite Spectrum":"(127.0509, 3056.28)(128.0609, 718.97)(129.0529, 2915.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"4","HMP ID":"HMDB00262","LMP ID":""},{"Metabolite":"Totarol-19-Carboxylic Acid","Annotations":"Totarol-19-Carboxylic Acid [ C20 H28 O3, overall=62.03, db=62.03, CAS ID=, METLIN ID=44467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Totarol-19-Carboxylic Acid","Ionization mode":"+","Mass":"338.1834","Retention Time":"2.1025","Score":"62.03","KEGG ID":"","MS1 Composite Spectrum":"(339.1918, 3514.68)(340.1948, 1202.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Traumatic Acid","Annotations":"Traumatic Acid [ C12 H20 O4, overall=79.36, db=79.36, Lipid ID=LMFA01170002, CAS ID=6402-36-4, KEGG ID=C16308, METLIN ID=5882, HMP ID=HMDB00933 ]","CAS Number":"6402-36-4","ChEBI ID":"","Compound Name":"Traumatic Acid","Ionization mode":"+","Mass":"250.1188","Retention Time":"1.26275","Score":"79.36","KEGG ID":"C16308","MS1 Composite Spectrum":"(251.1261, 15793.77)(252.1287, 2786.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"4","HMP ID":"HMDB00933","LMP ID":"LMFA01170002"},{"Metabolite":"Trichostatin A +2.29025","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=63.00, db=63.00, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +2.29025","Ionization mode":"+","Mass":"302.1634","Retention Time":"2.29025","Score":"63","KEGG ID":"","MS1 Composite Spectrum":"(303.1706, 5409.37)(304.1735, 1948.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"4","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichostatin A +6.292","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=78.62, db=78.62, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +6.292","Ionization mode":"+","Mass":"302.1631","Retention Time":"6.292","Score":"78.62","KEGG ID":"","MS1 Composite Spectrum":"(303.1703, 7189.98)(304.174, 1813.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"4","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Tris(butoxyethyl)phosphate","Annotations":"Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=46.71, db=46.71, 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":"398.2395","Retention Time":"5.873","Score":"46.71","KEGG ID":"C14446","MS1 Composite Spectrum":"(421.2229, 1768.65)(399.2458, 4860.38)(400.2479, 925.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 O7 P","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Troglitazone sulfate","Annotations":"Troglitazone sulfate [ C24 H27 N O8 S2, overall=57.19, db=57.19, CAS ID=107187-86-0, METLIN ID=2972 ]","CAS Number":"107187-86-0","ChEBI ID":"","Compound Name":"Troglitazone sulfate","Ionization mode":"+","Mass":"538.1452","Retention Time":"1.03225","Score":"57.19","KEGG ID":"","MS1 Composite Spectrum":"(539.1525, 5899.83)(540.1499, 3027.7)(541.1473, 1416.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 N O8 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Tropacocaine","Annotations":"Tropacocaine [ C15 H19 N O2, overall=61.74, db=61.74, CAS ID=537-26-8, KEGG ID=C10848, METLIN ID=68627 ]","CAS Number":"537-26-8","ChEBI ID":"","Compound Name":"Tropacocaine","Ionization mode":"+","Mass":"245.1398","Retention Time":"6.64075","Score":"61.74","KEGG ID":"C10848","MS1 Composite Spectrum":"(268.1263, 1275.68)(246.1471, 7108.31)(247.1513, 1274.55)(248.1493, 784.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Tropinone","Annotations":"Tropinone [ C8 H13 N O, overall=77.97, db=77.97, CAS ID=532-24-1, KEGG ID=C00783, METLIN ID=64425 ]","CAS Number":"532-24-1","ChEBI ID":"","Compound Name":"Tropinone","Ionization mode":"+","Mass":"139.0997","Retention Time":"1.76475","Score":"77.97","KEGG ID":"C00783","MS1 Composite Spectrum":"(140.107, 7393.42)(141.1077, 860.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr","Annotations":"Val Tyr [ C14 H20 N2 O4, overall=64.94, db=64.94, METLIN ID=23812 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr","Ionization mode":"+","Mass":"280.1421","Retention Time":"7.02175","Score":"64.94","KEGG ID":"","MS1 Composite Spectrum":"(281.1494, 5132.56)(282.1508, 1377.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Valerianine","Annotations":"Valerianine [ C11 H15 N O, overall=75.80, db=75.80, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ]","CAS Number":"30634-66-3","ChEBI ID":"","Compound Name":"Valerianine","Ionization mode":"+","Mass":"177.1159","Retention Time":"5.3265","Score":"75.8","KEGG ID":"C09991","MS1 Composite Spectrum":"(178.1231, 9437.8)(179.1241, 1597.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Villinol","Annotations":"Villinol [ C24 H22 O8, overall=54.24, db=54.24, Lipid ID=LMPK12060072, METLIN ID=48081 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Villinol","Ionization mode":"+","Mass":"438.1349","Retention Time":"6.0579996","Score":"54.24","KEGG ID":"","MS1 Composite Spectrum":"(439.1421, 5994.47)(440.1469, 1256.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 O8","Frequency":"4","HMP ID":"","LMP ID":"LMPK12060072"},{"Metabolite":"VPGPR Enterostatin +7.7265","Annotations":"VPGPR Enterostatin [ C23 H40 N8 O6, overall=44.62, db=44.62, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ]","CAS Number":"144964-56-7","ChEBI ID":"","Compound Name":"VPGPR Enterostatin +7.7265","Ionization mode":"+","Mass":"541.3295","Retention Time":"7.7265","Score":"44.62","KEGG ID":"","MS1 Composite Spectrum":"(542.3371, 10696.28)(543.3397, 1627.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N8 O6","Frequency":"4","HMP ID":"HMDB03577","LMP ID":""},{"Metabolite":"V-PYRRO/NO +4.3929996","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=86.83, db=86.83, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO +4.3929996","Ionization mode":"+","Mass":"157.0852","Retention Time":"4.3929996","Score":"86.83","KEGG ID":"","MS1 Composite Spectrum":"(180.0751, 632.77)(158.0925, 22016.77)(159.0952, 1351.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(11Z)-8,18-propano-retinal","Annotations":"(11Z)-8,18-propano-retinal [ C23 H32 O, overall=73.79, db=73.79, Lipid ID=LMPR01090045, METLIN ID=41535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(11Z)-8,18-propano-retinal","Ionization mode":"+","Mass":"324.2461","Retention Time":"1.1826668","Score":"73.79","KEGG ID":"","MS1 Composite Spectrum":"(325.2534, 6874.22)(326.2562, 2253.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32 O","Frequency":"3","HMP ID":"","LMP ID":"LMPR01090045"},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.6293334","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=85.68, db=85.68, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +1.6293334","Ionization mode":"+","Mass":"99.0684","Retention Time":"1.6293334","Score":"85.68","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0756, 17152.32)(101.0792, 1381.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(2R)-2-Hydroxy-2-methylbutanenitrile +6.4586663","Annotations":"(2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=63.61, db=63.61, KEGG ID=C18796, METLIN ID=72565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R)-2-Hydroxy-2-methylbutanenitrile +6.4586663","Ionization mode":"+","Mass":"99.0683","Retention Time":"6.4586663","Score":"63.61","KEGG ID":"C18796","MS1 Composite Spectrum":"(100.0756, 14596.27)(101.0747, 1878.02)(117.1024, 1798.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(2R,4S)-2,4-Diaminopentanoate","Annotations":"(2R,4S)-2,4-Diaminopentanoate [ C5 H12 N2 O2, overall=82.40, db=82.40, CAS ID=, KEGG ID=C03943, METLIN ID=63633 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2R,4S)-2,4-Diaminopentanoate","Ionization mode":"+","Mass":"132.0901","Retention Time":"2.607","Score":"82.4","KEGG ID":"C03943","MS1 Composite Spectrum":"(133.0975, 21831.35)(134.0999, 2192.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(9R,13R)-1a,1b-dihomo-jasmonic acid","Annotations":"(9R,13R)-1a,1b-dihomo-jasmonic acid [ C14 H22 O3, overall=78.55, db=78.55, Lipid ID=LMFA02010010, METLIN ID=36062 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(9R,13R)-1a,1b-dihomo-jasmonic acid","Ionization mode":"+","Mass":"260.1379","Retention Time":"6.9606667","Score":"78.55","KEGG ID":"","MS1 Composite Spectrum":"(261.1449, 4188.49)(262.1495, 756.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA02010010"},{"Metabolite":"(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol","Annotations":"(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol [ C18 H21 F O, overall=69.55, db=69.55, KEGG ID=C15463, METLIN ID=70927 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol","Ionization mode":"+","Mass":"294.1404","Retention Time":"4.471","Score":"69.55","KEGG ID":"C15463","MS1 Composite Spectrum":"(295.1477, 5651.55)(296.1527, 1240.29)(297.1446, 683.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 F O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-2-Ethyl-3-hydroxypropionic acid","Annotations":"(S)-2-Ethyl-3-hydroxypropionic acid [ C5 H10 O3, overall=53.60, db=53.60, 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":"135.0892","Retention Time":"6.2083335","Score":"53.6","KEGG ID":"","MS1 Composite Spectrum":"(136.0969, 5277.92)(137.105, 875.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3","Frequency":"3","HMP ID":"HMDB02321","LMP ID":""},{"Metabolite":"(S)-3'-Hydroxycoclaurine","Annotations":"(S)-3'-Hydroxycoclaurine [ C17 H19 N O4, overall=41.92, db=41.92, CAS ID=, KEGG ID=C06519, METLIN ID=64404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-3'-Hydroxycoclaurine","Ionization mode":"+","Mass":"301.1339","Retention Time":"1.251","Score":"41.92","KEGG ID":"C06519","MS1 Composite Spectrum":"(302.14, 3099.36)(319.1685, 901.37)(603.2793, 1165.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Piperazine-2-carboxamide","Annotations":"(S)-Piperazine-2-carboxamide [ C5 H11 N3 O, overall=72.28, db=72.28, KEGG ID=C19782, METLIN ID=73356 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-Piperazine-2-carboxamide","Ionization mode":"+","Mass":"129.0907","Retention Time":"5.0583334","Score":"72.28","KEGG ID":"C19782","MS1 Composite Spectrum":"(130.098, 9755.83)(131.1058, 811.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-aminopropiononitrile","Annotations":"?-Glutamyl-?-aminopropiononitrile [ C8 H13 N3 O3, overall=65.50, db=65.50, CAS ID=, KEGG ID=C06114, METLIN ID=63620 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminopropiononitrile","Ionization mode":"+","Mass":"199.0966","Retention Time":"6.057667","Score":"65.5","KEGG ID":"C06114","MS1 Composite Spectrum":"(222.0875, 643.0)(200.1036, 4138.98)(201.1047, 848.82)(202.1105, 556.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +6.8700004","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=79.83, db=79.83, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +6.8700004","Ionization mode":"+","Mass":"179.0949","Retention Time":"6.8700004","Score":"79.83","KEGG ID":"","MS1 Composite Spectrum":"(180.1022, 14090.73)(181.1045, 2267.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O2","Frequency":"3","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=62.32, db=62.32, 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":"256.1065","Retention Time":"2.4273336","Score":"62.32","KEGG ID":"C15497","MS1 Composite Spectrum":"(257.1138, 4373.88)(258.1154, 1128.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O5","Frequency":"3","HMP ID":"HMDB11648","LMP ID":""},{"Metabolite":"1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.3176665","Annotations":"1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=78.98, db=78.98, KEGG ID=C15179, METLIN ID=70669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.3176665","Ionization mode":"+","Mass":"322.1351","Retention Time":"6.3176665","Score":"78.98","KEGG ID":"C15179","MS1 Composite Spectrum":"(323.1425, 9708.6)(324.1455, 2503.16)(325.1452, 873.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1,8-Diazacyclotetradecane-2,9-dione","Annotations":"1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=73.84, db=73.84, KEGG ID=C04277, METLIN ID=66151 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,8-Diazacyclotetradecane-2,9-dione","Ionization mode":"+","Mass":"226.1686","Retention Time":"5.8266664","Score":"73.84","KEGG ID":"C04277","MS1 Composite Spectrum":"(227.1754, 4701.1)(228.1703, 621.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1,9-Dimethyluric acid","Annotations":"1,9-Dimethyluric acid [ C7 H8 N4 O3, overall=58.26, db=58.26, CAS ID=55441-62-8, METLIN ID=58078, HMP ID=HMDB02026 ]","CAS Number":"55441-62-8","ChEBI ID":"","Compound Name":"1,9-Dimethyluric acid","Ionization mode":"+","Mass":"196.0603","Retention Time":"1.9743334","Score":"58.26","KEGG ID":"","MS1 Composite Spectrum":"(197.0675, 5773.15)(198.0678, 1302.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O3","Frequency":"3","HMP ID":"HMDB02026","LMP ID":""},{"Metabolite":"11,12-dihydroxy stearic acid","Annotations":"11,12-dihydroxy stearic acid [ C18 H36 O4, overall=47.24, db=47.24, Lipid ID=LMFA01050093, METLIN ID=35470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11,12-dihydroxy stearic acid","Ionization mode":"+","Mass":"316.2606","Retention Time":"1.1723332","Score":"47.24","KEGG ID":"","MS1 Composite Spectrum":"(339.2467, 1452.85)(317.2683, 1722.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O4","Frequency":"3","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=49.69, db=49.69, 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":"486.2918","Retention Time":"6.3929996","Score":"49.69","KEGG ID":"","MS1 Composite Spectrum":"(487.298, 1922.7)(488.2935, 1485.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H45 Cl O3","Frequency":"3","HMP ID":"","LMP ID":"LMST03020327"},{"Metabolite":"1123.7948@5.702","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1123.7948@5.702","Ionization mode":"+","Mass":"1123.7948","Retention Time":"5.702","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1124.8021, 2465.16)(1125.8035, 903.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"11-Methyl-9Z,12-tridecadienyl acetate +1.175","Annotations":"11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=83.18, db=83.18, Lipid ID=LMFA05000328, METLIN ID=46279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Methyl-9Z,12-tridecadienyl acetate +1.175","Ionization mode":"+","Mass":"252.2093","Retention Time":"1.175","Score":"83.18","KEGG ID":"","MS1 Composite Spectrum":"(253.2166, 18771.06)(254.2189, 3751.48)(270.2456, 637.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA05000328"},{"Metabolite":"1205.3063@1.0093333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1205.3063@1.0093333","Ionization mode":"+","Mass":"1205.3063","Retention Time":"1.0093333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1206.3022, 1085.02)(1207.3025, 1008.68)(1208.297, 1057.65)(1223.3414, 5185.23)(1224.3396, 3252.06)(1225.3372, 1962.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"121.917@5.7693334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"121.917@5.7693334","Ionization mode":"+","Mass":"121.917","Retention Time":"5.7693334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(122.9243, 29298.47)(123.9283, 627.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1211.7618@5.6943336","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1211.7618@5.6943336","Ionization mode":"+","Mass":"1211.7618","Retention Time":"5.6943336","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1212.7686, 2313.49)(1213.7744, 1312.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1220.3351@1.0076667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1220.3351@1.0076667","Ionization mode":"+","Mass":"1220.3351","Retention Time":"1.0076667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1221.3424, 3995.62)(1222.3423, 3918.97)(1223.3412, 2974.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"123.017@7.208","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"123.017@7.208","Ionization mode":"+","Mass":"123.017","Retention Time":"7.208","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(124.0243, 10704.97)(125.0259, 2181.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1294.356@1.011","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1294.356@1.011","Ionization mode":"+","Mass":"1294.356","Retention Time":"1.011","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1295.3633, 3096.24)(1296.3622, 3674.69)(1297.361, 2849.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"13,14-dihydro-15-keto Prostaglandin J2 +1.1516666","Annotations":"13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, overall=52.21, db=52.21, METLIN ID=45147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13,14-dihydro-15-keto Prostaglandin J2 +1.1516666","Ionization mode":"+","Mass":"334.2131","Retention Time":"1.1516666","Score":"52.21","KEGG ID":"","MS1 Composite Spectrum":"(335.2204, 2501.96)(336.2272, 1263.52)(352.2445, 998.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"15-HETE-GABA","Annotations":"15-HETE-GABA [ C24 H39 N O4, overall=68.87, db=68.87, Lipid ID=LMFA08020148, METLIN ID=75529 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-HETE-GABA","Ionization mode":"+","Mass":"422.3134","Retention Time":"1.6706667","Score":"68.87","KEGG ID":"","MS1 Composite Spectrum":"(423.3207, 3072.37)(424.3242, 1128.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA08020148"},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=78.77, db=78.77, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"374.2819","Retention Time":"1.0803334","Score":"78.77","KEGG ID":"","MS1 Composite Spectrum":"(397.2733, 2278.0)(398.2853, 1402.64)(375.2899, 2891.91)(376.297, 1410.08)(392.3157, 21903.4)(393.3195, 4510.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid +1.256","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=52.76, db=52.76, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid +1.256","Ionization mode":"+","Mass":"374.2821","Retention Time":"1.256","Score":"52.76","KEGG ID":"","MS1 Composite Spectrum":"(375.2894, 3358.86)(376.2998, 1216.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"181.1309@1.4446665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"181.1309@1.4446665","Ionization mode":"+","Mass":"181.1309","Retention Time":"1.4446665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(182.1382, 2067.06)(183.1412, 1115.24)(184.1332, 1571.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid +1.2876667","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=41.11, db=41.11, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid +1.2876667","Ionization mode":"+","Mass":"314.2478","Retention Time":"1.2876667","Score":"41.11","KEGG ID":"","MS1 Composite Spectrum":"(337.2377, 6215.1)(338.2421, 2148.47)(315.2528, 2164.0)(316.2492, 1285.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +5.130333","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=86.12, db=86.12, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +5.130333","Ionization mode":"+","Mass":"143.095","Retention Time":"5.130333","Score":"86.12","KEGG ID":"","MS1 Composite Spectrum":"(144.1023, 15818.22)(145.1048, 1092.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"3","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one","Annotations":"1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one [ C19 H30 O5, overall=81.74, db=81.74, Lipid ID=LMST02020108, METLIN ID=84294 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one","Ionization mode":"+","Mass":"338.2092","Retention Time":"1.1216667","Score":"81.74","KEGG ID":"","MS1 Composite Spectrum":"(361.1973, 1559.85)(339.2186, 2393.59)(340.211, 2020.24)(341.21, 1689.14)(356.2429, 6239.61)(357.2473, 1115.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5","Frequency":"3","HMP ID":"","LMP ID":"LMST02020108"},{"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=40.50, db=40.50, 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":"220.1149","Retention Time":"2.4966667","Score":"40.5","KEGG ID":"C01298","MS1 Composite Spectrum":"(221.1222, 6661.45)(222.1222, 1260.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylhypoxanthine +2.371","Annotations":"1-Methylhypoxanthine [ C6 H6 N4 O, overall=57.29, db=57.29, CAS ID=1125-39-9, METLIN ID=3779 ]","CAS Number":"1125-39-9","ChEBI ID":"","Compound Name":"1-Methylhypoxanthine +2.371","Ionization mode":"+","Mass":"150.0544","Retention Time":"2.371","Score":"57.29","KEGG ID":"","MS1 Composite Spectrum":"(151.0618, 6718.76)(152.0689, 1035.62)(153.0664, 1319.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid +6.4026666","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=69.80, db=69.80, CAS ID=4432-31-9, METLIN ID=44696 ]","CAS Number":"4432-31-9","ChEBI ID":"","Compound Name":"2-(N-morpholino)ethanesulfonic acid +6.4026666","Ionization mode":"+","Mass":"195.0567","Retention Time":"6.4026666","Score":"69.8","KEGG ID":"","MS1 Composite Spectrum":"(196.0636, 8224.6)(197.0661, 1183.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,5-Trimethacarb +6.6106663","Annotations":"2,3,5-Trimethacarb [ C11 H15 N O2, overall=65.88, db=65.88, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ]","CAS Number":"2655-15-4","ChEBI ID":"","Compound Name":"2,3,5-Trimethacarb +6.6106663","Ionization mode":"+","Mass":"193.1106","Retention Time":"6.6106663","Score":"65.88","KEGG ID":"C18957","MS1 Composite Spectrum":"(194.1179, 16956.83)(195.1218, 4043.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dinor-11b-PGF2?","Annotations":"2,3-Dinor-11b-PGF2? [ C18 H30 O5, overall=81.85, db=81.85, Lipid ID=LMFA03010011, CAS ID=240405-20-3, METLIN ID=3811 ]","CAS Number":"240405-20-3","ChEBI ID":"","Compound Name":"2,3-Dinor-11b-PGF2?","Ionization mode":"+","Mass":"326.2093","Retention Time":"1.3816667","Score":"81.85","KEGG ID":"","MS1 Composite Spectrum":"(327.2167, 12181.98)(328.2203, 2866.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O5","Frequency":"3","HMP ID":"","LMP ID":"LMFA03010011"},{"Metabolite":"2,4-Diaminoanisole","Annotations":"2,4-Diaminoanisole [ C7 H10 N2 O, overall=68.36, db=68.36, 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":"155.1061","Retention Time":"5.011667","Score":"68.36","KEGG ID":"C19218","MS1 Composite Spectrum":"(156.1134, 11880.95)(157.1172, 1165.23)(158.1176, 8718.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Diaminoanisole +3.5993335","Annotations":"2,4-Diaminoanisole [ C7 H10 N2 O, overall=83.94, db=83.94, CAS ID=615-05-4, KEGG ID=C19218, METLIN ID=72941 ]","CAS Number":"615-05-4","ChEBI ID":"","Compound Name":"2,4-Diaminoanisole +3.5993335","Ionization mode":"+","Mass":"155.1061","Retention Time":"3.5993335","Score":"83.94","KEGG ID":"C19218","MS1 Composite Spectrum":"(156.1134, 13257.69)(157.116, 1510.09)(158.1174, 1100.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O","Frequency":"3","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=53.41, db=53.41, 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":"396.2868","Retention Time":"1.1713334","Score":"53.41","KEGG ID":"","MS1 Composite Spectrum":"(397.2931, 1131.36)(414.3208, 6897.81)(415.3222, 3455.44)(416.3206, 1283.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O5","Frequency":"3","HMP ID":"","LMP ID":"LMST04060001"},{"Metabolite":"2-amino-8-oxo-9,10-epoxy-decanoic acid +1.9973334","Annotations":"2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=49.43, db=49.43, KEGG ID=C12027, METLIN ID=35859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-8-oxo-9,10-epoxy-decanoic acid +1.9973334","Ionization mode":"+","Mass":"215.1159","Retention Time":"1.9973334","Score":"49.43","KEGG ID":"C12027","MS1 Composite Spectrum":"(216.1231, 3756.42)(217.1163, 794.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid +6.6060004","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=80.50, db=80.50, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ]","CAS Number":"74235-24-8","ChEBI ID":"","Compound Name":"2'-Deoxymugineic acid +6.6060004","Ionization mode":"+","Mass":"304.1268","Retention Time":"6.6060004","Score":"80.5","KEGG ID":"C15485","MS1 Composite Spectrum":"(305.1341, 4787.48)(306.1388, 814.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2E-hexenol +1.193","Annotations":"2E-hexenol [ C6 H12 O, overall=52.25, db=52.25, Lipid ID=LMFA05000060, METLIN ID=36517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E-hexenol +1.193","Ionization mode":"+","Mass":"100.0896","Retention Time":"1.193","Score":"52.25","KEGG ID":"","MS1 Composite Spectrum":"(123.0802, 1604.38)(223.1702, 1474.39)(101.0966, 6600.68)(102.0928, 1258.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"3","HMP ID":"","LMP ID":"LMFA05000060"},{"Metabolite":"2-Ethyltoluene","Annotations":"2-Ethyltoluene [ C9 H12, overall=79.31, db=79.31, 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":"120.093","Retention Time":"1.1456666","Score":"79.31","KEGG ID":"C14572","MS1 Composite Spectrum":"(121.1005, 60025.86)(122.1023, 5503.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hexynoic acid, 6-hydroxy-","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=86.78, db=86.78, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy-","Ionization mode":"+","Mass":"128.0477","Retention Time":"6.2776666","Score":"86.78","KEGG ID":"","MS1 Composite Spectrum":"(129.056, 4099.46)(130.0613, 786.05)(146.0814, 86143.12)(147.0847, 7128.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2-Hexynoic acid, 6-hydroxy- +7.3039994","Annotations":"2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=41.59, db=41.59, Lipid ID=LMFA01050273, METLIN ID=74637 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexynoic acid, 6-hydroxy- +7.3039994","Ionization mode":"+","Mass":"150.028","Retention Time":"7.3039994","Score":"41.59","KEGG ID":"","MS1 Composite Spectrum":"(151.0353, 14751.92)(152.0365, 3051.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01050273"},{"Metabolite":"2-Hydroxyethinylestradiol","Annotations":"2-Hydroxyethinylestradiol [ C20 H24 O3, overall=78.24, db=78.24, CAS ID=50394-89-3, METLIN ID=1160 ]","CAS Number":"50394-89-3","ChEBI ID":"","Compound Name":"2-Hydroxyethinylestradiol","Ionization mode":"+","Mass":"334.153","Retention Time":"1.223","Score":"78.24","KEGG ID":"","MS1 Composite Spectrum":"(335.1606, 6912.64)(336.1654, 1717.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxyfelbamate +6.2269998","Annotations":"2-Hydroxyfelbamate [ C11 H14 N2 O5, overall=80.88, db=80.88, CAS ID=109482-32-8, KEGG ID=C16582, METLIN ID=2655 ]","CAS Number":"109482-32-8","ChEBI ID":"","Compound Name":"2-Hydroxyfelbamate +6.2269998","Ionization mode":"+","Mass":"254.0905","Retention Time":"6.2269998","Score":"80.88","KEGG ID":"C16582","MS1 Composite Spectrum":"(255.0976, 13375.67)(256.1025, 1999.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxypyridine +4.9263334","Annotations":"2-Hydroxypyridine [ C5 H5 N O, overall=89.90, db=89.90, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ]","CAS Number":"142-08-5","ChEBI ID":"","Compound Name":"2-Hydroxypyridine +4.9263334","Ionization mode":"+","Mass":"112.0634","Retention Time":"4.9263334","Score":"89.9","KEGG ID":"C02502","MS1 Composite Spectrum":"(113.0707, 53071.1)(114.0765, 3260.31)(115.0876, 767.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-Imino-4-methylpiperidine","Annotations":"2-Imino-4-methylpiperidine [ C6 H12 N2, overall=38.33, db=38.33, CAS ID=165383-72-2, METLIN ID=64866 ]","CAS Number":"165383-72-2","ChEBI ID":"","Compound Name":"2-Imino-4-methylpiperidine","Ionization mode":"+","Mass":"112.0998","Retention Time":"7.640333","Score":"38.33","KEGG ID":"","MS1 Composite Spectrum":"(113.1071, 9740.17)(114.1019, 2086.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3,4,5-Trimethoxytoluene","Annotations":"3,4,5-Trimethoxytoluene [ C10 H14 O3, overall=66.74, db=66.74, CAS ID=6443-69-2, KEGG ID=C17822, METLIN ID=71916 ]","CAS Number":"6443-69-2","ChEBI ID":"","Compound Name":"3,4,5-Trimethoxytoluene","Ionization mode":"+","Mass":"204.0754","Retention Time":"2.9126666","Score":"66.74","KEGG ID":"C17822","MS1 Composite Spectrum":"(205.0826, 7488.12)(206.0862, 1540.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-dioxo-decanoic acid +6.36","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=69.02, db=69.02, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid +6.36","Ionization mode":"+","Mass":"217.1317","Retention Time":"6.36","Score":"69.02","KEGG ID":"","MS1 Composite Spectrum":"(218.1389, 3656.7)(219.1463, 592.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.6843333","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=79.13, db=79.13, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.6843333","Ionization mode":"+","Mass":"390.277","Retention Time":"1.6843333","Score":"79.13","KEGG ID":"C11637","MS1 Composite Spectrum":"(391.2844, 6148.35)(392.2882, 1858.98)(393.2964, 748.59)(781.5603, 1582.09)(782.5655, 935.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?,5?-Tetrahydronorethindrone glucuronide","Annotations":"3?,5?-Tetrahydronorethindrone glucuronide [ C26 H38 O8, overall=73.98, db=73.98, CAS ID=, METLIN ID=1058 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,5?-Tetrahydronorethindrone glucuronide","Ionization mode":"+","Mass":"478.2564","Retention Time":"2.221","Score":"73.98","KEGG ID":"","MS1 Composite Spectrum":"(479.2626, 3503.78)(480.267, 1120.95)(496.2908, 3469.57)(497.2933, 1066.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4499999","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=98.64, db=98.64, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4499999","Ionization mode":"+","Mass":"406.2719","Retention Time":"1.4499999","Score":"98.64","KEGG ID":"","MS1 Composite Spectrum":"(429.2608, 3757.62)(407.2792, 16442.47)(408.2829, 4631.23)(409.2849, 1033.14)(424.3052, 4511.79)(425.2988, 1637.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.5216666","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=98.52, db=98.52, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.5216666","Ionization mode":"+","Mass":"372.2663","Retention Time":"1.5216666","Score":"98.52","KEGG ID":"","MS1 Composite Spectrum":"(373.2734, 23431.93)(374.2771, 6009.56)(375.2817, 1243.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"321.2877@1.165","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"321.2877@1.165","Ionization mode":"+","Mass":"321.2877","Retention Time":"1.165","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(322.295, 2527.14)(323.2978, 868.54)(324.2819, 2276.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"384.7337@5.8093333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"384.7337@5.8093333","Ionization mode":"+","Mass":"384.7337","Retention Time":"5.8093333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(385.741, 10522.94)(386.745, 1304.2)(770.4738, 4144.64)(771.4783, 1435.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Dehydrocarnitine 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1948.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-hexenal","Annotations":"3-hexenal [ C6 H10 O, overall=46.42, db=46.42, Lipid ID=LMFA06000003, METLIN ID=75293 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenal","Ionization mode":"+","Mass":"98.0731","Retention Time":"1.177","Score":"46.42","KEGG ID":"","MS1 Composite Spectrum":"(99.0808, 1330.38)(214.1806, 1567.41)(197.1532, 2457.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O","Frequency":"3","HMP ID":"","LMP ID":"LMFA06000003"},{"Metabolite":"3-hexenedial +2.3813334","Annotations":"3-hexenedial [ C6 H8 O2, overall=75.52, db=75.52, Lipid ID=LMFA06000010, METLIN ID=36532 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenedial +2.3813334","Ionization mode":"+","Mass":"112.0524","Retention Time":"2.3813334","Score":"75.52","KEGG ID":"","MS1 Composite Spectrum":"(247.0986, 1414.55)(113.0597, 18392.32)(114.0645, 1700.77)(115.0512, 1027.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA06000010"},{"Metabolite":"3-Hydroxybiphenyl","Annotations":"3-Hydroxybiphenyl [ C12 H10 O, overall=68.56, db=68.56, 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":"187.0999","Retention Time":"5.2753334","Score":"68.56","KEGG ID":"C14342","MS1 Composite Spectrum":"(188.1076, 4599.31)(189.1119, 1002.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methylorsellinic Acid +2.2306666","Annotations":"3-Methylorsellinic Acid [ C9 H10 O4, overall=68.59, db=68.59, CAS ID=4707-46-4, METLIN ID=43818 ]","CAS Number":"4707-46-4","ChEBI ID":"","Compound Name":"3-Methylorsellinic Acid +2.2306666","Ionization mode":"+","Mass":"199.085","Retention Time":"2.2306666","Score":"68.59","KEGG ID":"","MS1 Composite Spectrum":"(200.0922, 7120.63)(201.0976, 1178.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Phenylpropionaldoxim","Annotations":"3-Phenylpropionaldoxim [ C9 H11 N O, overall=61.02, db=61.02, CAS ID=, KEGG ID=C17236, METLIN ID=64524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Phenylpropionaldoxim","Ionization mode":"+","Mass":"149.0842","Retention Time":"5.295","Score":"61.02","KEGG ID":"C17236","MS1 Composite Spectrum":"(150.0915, 9457.54)(151.0959, 2205.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O","Frequency":"3","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=57.41, db=57.41, 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":"242.1381","Retention Time":"6.64","Score":"57.41","KEGG ID":"C19603","MS1 Composite Spectrum":"(243.1454, 6936.24)(244.1422, 1569.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.8389999","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=67.80, db=67.80, 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 +1.8389999","Ionization mode":"+","Mass":"225.1123","Retention Time":"1.8389999","Score":"67.8","KEGG ID":"C19603","MS1 Composite Spectrum":"(226.1196, 3312.76)(227.1228, 346.12)(228.123, 1274.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +6.738333","Annotations":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=47.55, db=47.55, 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 +6.738333","Ionization mode":"+","Mass":"140.0585","Retention Time":"6.738333","Score":"47.55","KEGG ID":"C13693","MS1 Composite Spectrum":"(141.0662, 2627.4)(158.0923, 4279.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"422.7693@5.8033333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"422.7693@5.8033333","Ionization mode":"+","Mass":"422.7693","Retention Time":"5.8033333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(423.7765, 9412.83)(424.7824, 773.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"426.2589@1.6586666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"426.2589@1.6586666","Ionization mode":"+","Mass":"426.2589","Retention Time":"1.6586666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(427.2675, 1683.6)(428.2655, 871.01)(429.2524, 836.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"466.7957@6.133","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"466.7957@6.133","Ionization mode":"+","Mass":"466.7957","Retention Time":"6.133","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(467.803, 8224.84)(468.8062, 1012.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methoxytyramine +6.6496663","Annotations":"4-Methoxytyramine [ C9 H13 N O2, overall=65.65, db=65.65, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ]","CAS Number":"3213-30-7","ChEBI ID":"","Compound Name":"4-Methoxytyramine +6.6496663","Ionization mode":"+","Mass":"167.0951","Retention Time":"6.6496663","Score":"65.65","KEGG ID":"","MS1 Composite Spectrum":"(168.1024, 5815.13)(169.101, 1026.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"3","HMP ID":"HMDB12162","LMP ID":""},{"Metabolite":"4-Methylaminobutyrate +1.7296667","Annotations":"4-Methylaminobutyrate [ C5 H11 N O2, overall=85.28, db=85.28, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ]","CAS Number":"1119-48-8","ChEBI ID":"","Compound Name":"4-Methylaminobutyrate +1.7296667","Ionization mode":"+","Mass":"117.079","Retention Time":"1.7296667","Score":"85.28","KEGG ID":"C15987","MS1 Composite Spectrum":"(118.0863, 15710.44)(119.0888, 1311.32)(235.1688, 763.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Nitrotoluene +6.6433334","Annotations":"4-Nitrotoluene [ C7 H7 N O2, overall=98.22, db=98.22, CAS ID=99-99-0, KEGG ID=C14394, METLIN ID=70025 ]","CAS Number":"99-99-0","ChEBI ID":"","Compound Name":"4-Nitrotoluene +6.6433334","Ionization mode":"+","Mass":"154.0741","Retention Time":"6.6433334","Score":"98.22","KEGG ID":"C14394","MS1 Composite Spectrum":"(155.0814, 61596.45)(156.0847, 5337.54)(157.0907, 1232.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxovalproic acid +6.5709996","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=59.81, db=59.81, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid +6.5709996","Ionization mode":"+","Mass":"175.1211","Retention Time":"6.5709996","Score":"59.81","KEGG ID":"C16655","MS1 Composite Spectrum":"(176.1285, 4931.98)(177.1336, 760.59)(178.1278, 750.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone","Annotations":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone [ C18 H18 O8, overall=77.56, db=77.56, Lipid ID=LMPK12140637, METLIN ID=53114 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone","Ionization mode":"+","Mass":"379.1267","Retention Time":"1.5486666","Score":"77.56","KEGG ID":"","MS1 Composite Spectrum":"(380.1341, 5512.2)(381.1379, 1410.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O8","Frequency":"3","HMP ID":"","LMP ID":"LMPK12140637"},{"Metabolite":"502.1015@1.0300001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"502.1015@1.0300001","Ionization mode":"+","Mass":"502.1015","Retention Time":"1.0300001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(503.1068, 1382.88)(504.1081, 827.07)(505.0904, 1512.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"526.6538@7.921","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"526.6538@7.921","Ionization mode":"+","Mass":"526.6538","Retention Time":"7.921","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(527.6612, 5178.12)(528.6668, 633.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"578.4189@4.457667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"578.4189@4.457667","Ionization mode":"+","Mass":"578.4189","Retention Time":"4.457667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(579.4274, 3102.09)(580.4246, 2327.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"595.1318@1.0263333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"595.1318@1.0263333","Ionization mode":"+","Mass":"595.1318","Retention Time":"1.0263333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(596.1413, 1083.46)(597.1307, 1088.96)(613.1722, 14967.12)(614.1673, 10335.14)(615.1649, 4928.56)(616.1644, 1881.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"596.1202@1.045","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"596.1202@1.045","Ionization mode":"+","Mass":"596.1202","Retention Time":"1.045","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(597.1275, 2043.9)(598.1255, 1367.01)(599.1157, 793.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"597.1772@1.0363333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"597.1772@1.0363333","Ionization mode":"+","Mass":"597.1772","Retention Time":"1.0363333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(598.1845, 2709.4)(599.1844, 2095.05)(600.1766, 1016.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxy-3,4-dihydrocarbostyryl","Annotations":"5-Hydroxy-3,4-dihydrocarbostyryl [ C9 H9 N O2, overall=68.94, db=68.94, CAS ID=30389-33-4, METLIN ID=1550 ]","CAS Number":"30389-33-4","ChEBI ID":"","Compound Name":"5-Hydroxy-3,4-dihydrocarbostyryl","Ionization mode":"+","Mass":"163.0636","Retention Time":"3.3633335","Score":"68.94","KEGG ID":"","MS1 Composite Spectrum":"(164.0709, 4861.71)(165.073, 1123.03)(166.0758, 1672.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxydopamine +6.352667","Annotations":"5-Hydroxydopamine [ C8 H11 N O3, overall=58.33, db=58.33, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ]","CAS Number":"4/4/1927","ChEBI ID":"","Compound Name":"5-Hydroxydopamine +6.352667","Ionization mode":"+","Mass":"169.0752","Retention Time":"6.352667","Score":"58.33","KEGG ID":"","MS1 Composite Spectrum":"(170.0825, 3209.38)(171.0791, 636.38)(187.1081, 2260.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O3","Frequency":"3","HMP ID":"HMDB04817","LMP ID":""},{"Metabolite":"5-Hydroxyindol-2-carboxylic acid","Annotations":"5-Hydroxyindol-2-carboxylic acid [ C9 H7 N O3, overall=87.32, db=87.32, CAS ID=21598-06-1, METLIN ID=44729 ]","CAS Number":"21598-06-1","ChEBI ID":"","Compound Name":"5-Hydroxyindol-2-carboxylic acid","Ionization mode":"+","Mass":"177.0426","Retention Time":"2.2193334","Score":"87.32","KEGG ID":"","MS1 Composite Spectrum":"(178.0501, 9338.56)(179.0532, 971.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5-methyl-octadecanoic acid","Annotations":"5-methyl-octadecanoic acid [ C19 H38 O2, overall=54.50, db=54.50, METLIN ID=34606 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-methyl-octadecanoic acid","Ionization mode":"+","Mass":"315.3134","Retention Time":"4.3059998","Score":"54.5","KEGG ID":"","MS1 Composite Spectrum":"(316.3209, 2850.16)(317.3218, 1147.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 O2","Frequency":"3","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=78.08, db=78.08, KEGG ID=C16596, METLIN ID=71253 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Phenyl-1,3-oxazinane-2,4-dione","Ionization mode":"+","Mass":"191.0587","Retention Time":"1.5209999","Score":"78.08","KEGG ID":"C16596","MS1 Composite Spectrum":"(214.0473, 1387.64)(192.066, 7830.04)(193.0684, 1309.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid","Annotations":"6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid [ C9 H4 Cl2 N2 O3, overall=55.43, db=55.43, CAS ID=, METLIN ID=43878 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid","Ionization mode":"+","Mass":"274.9868","Retention Time":"2.8153334","Score":"55.43","KEGG ID":"","MS1 Composite Spectrum":"(275.9941, 4101.33)(276.995, 1049.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 Cl2 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6'?-Hydroxylovastatin","Annotations":"6'?-Hydroxylovastatin [ C24 H36 O6, overall=75.91, db=75.91, CAS ID=125638-71-3, METLIN ID=1038 ]","CAS Number":"125638-71-3","ChEBI ID":"","Compound Name":"6'?-Hydroxylovastatin","Ionization mode":"+","Mass":"420.2521","Retention Time":"6.054333","Score":"75.91","KEGG ID":"","MS1 Composite Spectrum":"(443.2349, 1352.64)(421.2593, 3185.04)(422.2624, 998.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"664.7369@8.762","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"664.7369@8.762","Ionization mode":"+","Mass":"664.7369","Retention Time":"8.762","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(665.7442, 5047.05)(666.7476, 1230.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"669.5359@1.1403333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"669.5359@1.1403333","Ionization mode":"+","Mass":"669.5359","Retention Time":"1.1403333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(670.5422, 2309.63)(671.541, 1530.11)(672.5264, 2177.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"683.5369@1.0243334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"683.5369@1.0243334","Ionization mode":"+","Mass":"683.5369","Retention Time":"1.0243334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(684.5442, 1633.88)(685.5445, 1332.37)(686.5541, 1990.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6-hydroxy caproic acid","Annotations":"6-hydroxy caproic acid [ C6 H12 O3, overall=64.49, db=64.49, Lipid ID=LMFA01050015, KEGG ID=C06103, METLIN ID=35397 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-hydroxy caproic acid","Ionization mode":"+","Mass":"132.0789","Retention Time":"1.7133332","Score":"64.49","KEGG ID":"C06103","MS1 Composite Spectrum":"(287.1423, 780.34)(133.0862, 5203.77)(134.082, 688.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01050015"},{"Metabolite":"6-Hydroxyindolelactate","Annotations":"6-Hydroxyindolelactate [ C11 H11 N O4, overall=72.37, db=72.37, KEGG ID=C05657, METLIN ID=66327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Hydroxyindolelactate","Ionization mode":"+","Mass":"221.0694","Retention Time":"3.7293332","Score":"72.37","KEGG ID":"C05657","MS1 Composite Spectrum":"(222.0763, 4364.14)(223.0792, 923.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6-nonenal +1.1750001","Annotations":"6-nonenal [ C9 H16 O, overall=46.83, db=46.83, METLIN ID=36564 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-nonenal +1.1750001","Ionization mode":"+","Mass":"140.1206","Retention Time":"1.1750001","Score":"46.83","KEGG ID":"","MS1 Composite Spectrum":"(163.1113, 861.27)(303.2308, 965.96)(141.1275, 1130.14)(158.1543, 8083.19)(281.25, 2267.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6Z-hexadecenoic acid","Annotations":"6Z-hexadecenoic acid [ C16 H30 O2, overall=59.13, db=59.13, METLIN ID=34931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6Z-hexadecenoic acid","Ionization mode":"+","Mass":"276.2072","Retention Time":"1.0953335","Score":"59.13","KEGG ID":"","MS1 Composite Spectrum":"(277.2144, 2854.18)(278.217, 1120.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"7,8-Dihydro-14-hydroxynormorphine","Annotations":"7,8-Dihydro-14-hydroxynormorphine [ C16 H19 N O4, overall=80.27, db=80.27, 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":"306.1581","Retention Time":"2.2299998","Score":"80.27","KEGG ID":"","MS1 Composite Spectrum":"(307.1654, 7100.31)(308.1681, 1649.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"763.6327@1.0156666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"763.6327@1.0156666","Ionization mode":"+","Mass":"763.6327","Retention Time":"1.0156666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(764.6399, 1662.09)(765.6438, 849.02)(766.6548, 11241.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"766.6517@1.0203333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"766.6517@1.0203333","Ionization mode":"+","Mass":"766.6517","Retention Time":"1.0203333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(767.6582, 6208.84)(768.6694, 6012.7)(769.6726, 2551.65)(770.669, 715.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"7-octenoic acid","Annotations":"7-octenoic acid [ C8 H14 O2, overall=36.20, db=36.20, METLIN ID=35230 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-octenoic acid","Ionization mode":"+","Mass":"142.0995","Retention Time":"1.2376667","Score":"36.2","KEGG ID":"","MS1 Composite Spectrum":"(143.1058, 2064.64)(302.2327, 881.82)(285.2075, 2537.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"832.2333@1.0193334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"832.2333@1.0193334","Ionization mode":"+","Mass":"832.2333","Retention Time":"1.0193334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(833.2419, 9289.57)(834.239, 8044.65)(835.2384, 4406.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"850.245@1.0153333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"850.245@1.0153333","Ionization mode":"+","Mass":"850.245","Retention Time":"1.0153333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(851.2523, 27635.37)(852.2504, 24663.03)(853.2506, 12767.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"893.2532@1.0136667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"893.2532@1.0136667","Ionization mode":"+","Mass":"893.2532","Retention Time":"1.0136667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(894.261, 1353.53)(895.2593, 1255.22)(896.2559, 1335.27)(897.2619, 777.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"8-tridecynoic acid +6.5343337","Annotations":"8-tridecynoic acid [ C13 H22 O2, overall=73.87, db=73.87, METLIN ID=35255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-tridecynoic acid +6.5343337","Ionization mode":"+","Mass":"232.1461","Retention Time":"6.5343337","Score":"73.87","KEGG ID":"","MS1 Composite Spectrum":"(255.135, 627.21)(233.1506, 4506.51)(234.1531, 940.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol","Annotations":"9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol [ C29 H46 O6, overall=77.53, db=77.53, Lipid ID=LMST01010293, METLIN ID=83895 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol","Ionization mode":"+","Mass":"507.3562","Retention Time":"1.849","Score":"77.53","KEGG ID":"","MS1 Composite Spectrum":"(508.3635, 2824.31)(509.3658, 929.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 O6","Frequency":"3","HMP ID":"","LMP ID":"LMST01010293"},{"Metabolite":"912.8264@5.688","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"912.8264@5.688","Ionization mode":"+","Mass":"912.8264","Retention Time":"5.688","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(913.8329, 2229.76)(914.8311, 647.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"921.7644@1.051","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"921.7644@1.051","Ionization mode":"+","Mass":"921.7644","Retention Time":"1.051","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(922.7711, 1356.49)(923.7716, 908.26)(924.7847, 3185.4)(925.7906, 2443.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9-O-Demethyl-2alpha-hydroxyhomolycorine","Annotations":"9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=79.59, db=79.59, KEGG ID=C12239, METLIN ID=69386 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-O-Demethyl-2alpha-hydroxyhomolycorine","Ionization mode":"+","Mass":"334.1527","Retention Time":"6.2520003","Score":"79.59","KEGG ID":"C12239","MS1 Composite Spectrum":"(335.16, 6264.86)(336.1639, 1517.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9Z,12E,15Z-octadecatrienoic acid +1.1836667","Annotations":"9Z,12E,15Z-octadecatrienoic acid [ C18 H30 O2, overall=46.52, db=46.52, METLIN ID=35016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9Z,12E,15Z-octadecatrienoic acid +1.1836667","Ionization mode":"+","Mass":"278.2251","Retention Time":"1.1836667","Score":"46.52","KEGG ID":"","MS1 Composite Spectrum":"(301.2142, 1622.12)(279.2324, 3420.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"a-[1-(diethylamino)ethyl]-p-hydroxy-Benzyl alcohol","Annotations":"a-[1-(diethylamino)ethyl]-p-hydroxy-Benzyl alcohol [ C13 H21 N O2, overall=69.40, db=69.40, CAS ID=18259-41-1, METLIN ID=2015 ]","CAS Number":"18259-41-1","ChEBI ID":"","Compound Name":"a-[1-(diethylamino)ethyl]-p-hydroxy-Benzyl alcohol","Ionization mode":"+","Mass":"223.1582","Retention Time":"4.307667","Score":"69.4","KEGG ID":"","MS1 Composite Spectrum":"(224.1655, 6515.32)(225.1644, 614.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=26.22, db=26.22, 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":"251.1162","Retention Time":"1.5813333","Score":"26.22","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1235, 3908.34)(253.1344, 1757.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +6.5769997","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=41.48, db=41.48, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +6.5769997","Ionization mode":"+","Mass":"229.1331","Retention Time":"6.5769997","Score":"41.48","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1243, 2947.4)(230.1391, 2429.78)(231.1459, 550.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +6.7226663","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=98.78, db=98.78, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +6.7226663","Ionization mode":"+","Mass":"251.1161","Retention Time":"6.7226663","Score":"98.78","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1235, 54591.79)(253.1268, 7996.88)(254.1298, 1395.31)(269.1493, 1624.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Aeroplysinin 1","Annotations":"Aeroplysinin 1 [ C9 H9 Br2 N O3, overall=49.30, db=49.30, CAS ID=28656-91-9, KEGG ID=C17099, METLIN ID=71558 ]","CAS Number":"28656-91-9","ChEBI ID":"","Compound Name":"Aeroplysinin 1","Ionization mode":"+","Mass":"353.9241","Retention Time":"6.066667","Score":"49.3","KEGG ID":"C17099","MS1 Composite Spectrum":"(354.9314, 2344.21)(355.928, 1205.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 Br2 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Agecorynin D","Annotations":"Agecorynin D [ C19 H18 O9, overall=80.96, db=80.96, Lipid ID=LMPK12111500, METLIN ID=49922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Agecorynin D","Ionization mode":"+","Mass":"390.0948","Retention Time":"2.9140003","Score":"80.96","KEGG ID":"","MS1 Composite Spectrum":"(391.1018, 5930.21)(392.1054, 1030.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O9","Frequency":"3","HMP ID":"","LMP ID":"LMPK12111500"},{"Metabolite":"Amino acid(Arg-) +8.681333","Annotations":"Amino acid(Arg-) [ C6 H14 N4 O2, overall=75.04, db=75.04, KEGG ID=C02385, METLIN ID=63425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Amino acid(Arg-) +8.681333","Ionization mode":"+","Mass":"174.1118","Retention Time":"8.681333","Score":"75.04","KEGG ID":"C02385","MS1 Composite Spectrum":"(175.1191, 10515.11)(176.1239, 1260.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"aminohippuric acid","Annotations":"aminohippuric acid [ C9 H10 N2 O3, overall=82.20, db=82.20, CAS ID=61-78-9, METLIN ID=3927 ]","CAS Number":"61-78-9","ChEBI ID":"","Compound Name":"aminohippuric acid","Ionization mode":"+","Mass":"194.0692","Retention Time":"7.9583335","Score":"82.2","KEGG ID":"","MS1 Composite Spectrum":"(195.0765, 10857.7)(196.0809, 1402.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ammodendrine +6.370333","Annotations":"Ammodendrine [ C12 H20 N2 O, overall=64.09, db=64.09, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ]","CAS Number":"494-15-5","ChEBI ID":"","Compound Name":"Ammodendrine +6.370333","Ionization mode":"+","Mass":"230.1382","Retention Time":"6.370333","Score":"64.09","KEGG ID":"C10125","MS1 Composite Spectrum":"(231.1455, 7428.31)(232.1518, 1638.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Anapheline","Annotations":"Anapheline [ C13 H24 N2 O, overall=32.16, db=32.16, CAS ID=19519-53-0, KEGG ID=C06183, METLIN ID=64435 ]","CAS Number":"19519-53-0","ChEBI ID":"","Compound Name":"Anapheline","Ionization mode":"+","Mass":"224.1804","Retention Time":"1.1876668","Score":"32.16","KEGG ID":"C06183","MS1 Composite Spectrum":"(247.1714, 1543.2)(225.1941, 4467.38)(242.2135, 727.11)(466.4087, 1503.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Arborinine +1.8623333","Annotations":"Arborinine [ C16 H15 N O4, overall=54.61, db=54.61, CAS ID=5489-57-6, KEGG ID=C10643, METLIN ID=68458 ]","CAS Number":"5489-57-6","ChEBI ID":"","Compound Name":"Arborinine +1.8623333","Ionization mode":"+","Mass":"302.1269","Retention Time":"1.8623333","Score":"54.61","KEGG ID":"C10643","MS1 Composite Spectrum":"(303.1341, 4672.96)(304.1333, 1506.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Atropaldehyde","Annotations":"Atropaldehyde [ C9 H8 O, overall=19.23, db=19.23, KEGG ID=C16592, METLIN ID=71249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Atropaldehyde","Ionization mode":"+","Mass":"132.0593","Retention Time":"1.572","Score":"19.23","KEGG ID":"C16592","MS1 Composite Spectrum":"(133.0674, 1684.29)(282.1571, 1093.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a monosaccharide","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=65.67, db=65.67, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide","Ionization mode":"+","Mass":"759.4543","Retention Time":"7.868","Score":"65.67","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.4616, 3004.18)(761.4651, 1150.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a monosaccharide +7.483","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=63.60, db=63.60, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide +7.483","Ionization mode":"+","Mass":"759.4538","Retention Time":"7.483","Score":"63.6","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.4611, 6935.38)(761.4658, 2501.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Azafenidin +1.0753332","Annotations":"Azafenidin [ C15 H13 Cl2 N3 O2, overall=35.97, db=35.97, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ]","CAS Number":"68049-83-2","ChEBI ID":"","Compound Name":"Azafenidin +1.0753332","Ionization mode":"+","Mass":"354.0624","Retention Time":"1.0753332","Score":"35.97","KEGG ID":"C10895","MS1 Composite Spectrum":"(355.0697, 9766.06)(356.0711, 3378.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 Cl2 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"B-(4-Fluorobenzoyl)propionic acid","Annotations":"B-(4-Fluorobenzoyl)propionic acid [ C10 H9 F O3, overall=66.21, db=66.21, 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":"218.0361","Retention Time":"6.2723336","Score":"66.21","KEGG ID":"","MS1 Composite Spectrum":"(219.0434, 6118.72)(220.0445, 1198.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 F O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"bacteriohopane-32,33, 34-triol-35-carbamate","Annotations":"bacteriohopane-32,33, 34-triol-35-carbamate [ C36 H63 N O5, overall=62.05, db=62.05, Lipid ID=LMPR04000014, METLIN ID=53874 ]","CAS Number":"","ChEBI ID":"","Compound Name":"bacteriohopane-32,33, 34-triol-35-carbamate","Ionization mode":"+","Mass":"589.4735","Retention Time":"1.0316666","Score":"62.05","KEGG ID":"","MS1 Composite Spectrum":"(590.4808, 2783.1)(591.4848, 1275.43)(592.4761, 883.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H63 N O5","Frequency":"3","HMP ID":"","LMP ID":"LMPR04000014"},{"Metabolite":"BAY-60-7550 +1.4426666","Annotations":"BAY-60-7550 [ C27 H32 N4 O4, overall=74.12, db=74.12, CAS ID=439083-90-6, METLIN ID=45308 ]","CAS Number":"439083-90-6","ChEBI ID":"","Compound Name":"BAY-60-7550 +1.4426666","Ionization mode":"+","Mass":"476.2415","Retention Time":"1.4426666","Score":"74.12","KEGG ID":"","MS1 Composite Spectrum":"(477.2473, 1248.19)(494.2751, 2935.49)(495.2779, 1040.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"b-D-Galactopyranose","Annotations":"b-D-Galactopyranose [ C6 H12 O6, overall=64.21, db=64.21, 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":"197.0902","Retention Time":"2.9133332","Score":"64.21","KEGG ID":"C17207","MS1 Composite Spectrum":"(198.0977, 8164.09)(199.103, 1354.82)(200.0946, 639.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide","Annotations":"Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide [ C20 H14 O3, overall=62.79, db=62.79, CAS ID=55097-80-8, KEGG ID=C14853, METLIN ID=70358 ]","CAS Number":"55097-80-8","ChEBI ID":"","Compound Name":"Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide","Ionization mode":"+","Mass":"324.0746","Retention Time":"1.4513334","Score":"62.79","KEGG ID":"C14853","MS1 Composite Spectrum":"(325.0819, 3354.15)(326.0872, 1075.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate","Annotations":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=63.31, db=63.31, KEGG ID=C04561, METLIN ID=66209 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate","Ionization mode":"+","Mass":"208.111","Retention Time":"1.644","Score":"63.31","KEGG ID":"C04561","MS1 Composite Spectrum":"(209.1183, 6536.69)(210.1206, 1395.03)(211.1077, 856.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyloxyphenylisoserine Methylester +1.3226666","Annotations":"Benzyloxyphenylisoserine Methylester [ C17 H17 N O4, overall=65.10, db=65.10, CAS ID=32981-85-4, METLIN ID=73564 ]","CAS Number":"32981-85-4","ChEBI ID":"","Compound Name":"Benzyloxyphenylisoserine Methylester +1.3226666","Ionization mode":"+","Mass":"299.1158","Retention Time":"1.3226666","Score":"65.1","KEGG ID":"","MS1 Composite Spectrum":"(300.1232, 2636.06)(301.1258, 864.78)(317.1506, 2238.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Berbamunine","Annotations":"Berbamunine [ C36 H40 N2 O6, overall=61.20, db=61.20, CAS ID=485-18-7, KEGG ID=C05177, METLIN ID=64382 ]","CAS Number":"485-18-7","ChEBI ID":"","Compound Name":"Berbamunine","Ionization mode":"+","Mass":"618.2688","Retention Time":"1.4376665","Score":"61.2","KEGG ID":"C05177","MS1 Composite Spectrum":"(619.276, 1652.06)(620.2818, 869.23)(621.2906, 570.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H40 N2 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +2.7370002","Annotations":"Bestatin [ C16 H24 N2 O4, overall=67.65, db=67.65, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +2.7370002","Ionization mode":"+","Mass":"308.1742","Retention Time":"2.7370002","Score":"67.65","KEGG ID":"C00732","MS1 Composite Spectrum":"(331.1638, 1093.83)(309.181, 3189.1)(310.1847, 961.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Bethanechol","Annotations":"Bethanechol [ C7 H17 N2 O2, overall=88.00, db=88.00, CAS ID=674-38-4, KEGG ID=C06850, METLIN ID=1323 ]","CAS Number":"674-38-4","ChEBI ID":"","Compound Name":"Bethanechol","Ionization mode":"+","Mass":"160.1213","Retention Time":"6.647667","Score":"88","KEGG ID":"C06850","MS1 Composite Spectrum":"(183.1117, 3254.73)(184.1085, 672.81)(161.1284, 20671.17)(162.13, 2907.92)(163.1304, 336.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Bisacodyl diphenol +1.2273333","Annotations":"Bisacodyl diphenol [ C18 H15 N O2, overall=98.59, db=98.59, CAS ID=603-41-8, METLIN ID=1349 ]","CAS Number":"603-41-8","ChEBI ID":"","Compound Name":"Bisacodyl diphenol +1.2273333","Ionization mode":"+","Mass":"277.1108","Retention Time":"1.2273333","Score":"98.59","KEGG ID":"","MS1 Composite Spectrum":"(278.1181, 71902.38)(279.1211, 14831.0)(280.1244, 2372.21)(295.1461, 2528.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Butralin","Annotations":"Butralin [ C14 H21 N3 O4, overall=62.43, db=62.43, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ]","CAS Number":"33629-47-9","ChEBI ID":"","Compound Name":"Butralin","Ionization mode":"+","Mass":"295.1552","Retention Time":"5.9956665","Score":"62.43","KEGG ID":"C18582","MS1 Composite Spectrum":"(613.2991, 7533.19)(614.3022, 2872.38)(615.307, 883.03)(296.1632, 5145.88)(297.1714, 1565.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H13 N8","Annotations":"[ C10 H13 N8, overall=32.70, db=0.00, mfg=65.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H13 N8","Ionization mode":"+","Mass":"245.1278","Retention Time":"1.791","Score":"32.7","KEGG ID":"","MS1 Composite Spectrum":"(268.1194, 834.48)(246.1346, 3495.31)(247.1334, 776.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H23 Cl N O4","Annotations":"[ C10 H23 Cl N O4, overall=23.74, db=0.00, mfg=47.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H23 Cl N O4","Ionization mode":"+","Mass":"256.132","Retention Time":"1.1279999","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(257.1388, 1969.25)(258.1408, 727.32)(274.1652, 1823.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H23 Cl N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H23 Cl N2","Annotations":"[ C10 H23 Cl N2, overall=23.45, db=0.00, mfg=46.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H23 Cl N2","Ionization mode":"+","Mass":"206.1534","Retention Time":"1.3519999","Score":"23.45","KEGG ID":"","MS1 Composite Spectrum":"(229.1446, 1844.45)(207.1599, 3002.02)(208.1672, 834.85)(209.1542, 1078.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H23 Cl 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overall=42.41, db=0.00, mfg=84.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H22 N4 +9.146667","Ionization mode":"+","Mass":"210.1847","Retention Time":"9.146667","Score":"42.41","KEGG ID":"","MS1 Composite Spectrum":"(211.1921, 5428.97)(212.1952, 874.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H22 O S","Annotations":"[ C11 H22 O S, overall=30.56, db=0.00, mfg=61.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H22 O S","Ionization mode":"+","Mass":"202.1393","Retention Time":"1.2926667","Score":"30.56","KEGG ID":"","MS1 Composite Spectrum":"(203.1466, 3029.29)(204.1492, 854.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H16 N6","Annotations":"[ C12 H16 N6, overall=34.61, db=0.00, mfg=69.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H16 N6","Ionization mode":"+","Mass":"244.1429","Retention Time":"3.7276669","Score":"34.61","KEGG ID":"","MS1 Composite Spectrum":"(267.1316, 1298.62)(245.1503, 4119.53)(246.1553, 950.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H23 N O S","Annotations":"[ C12 H23 N O S, overall=45.25, db=0.00, mfg=90.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H23 N O S","Ionization mode":"+","Mass":"229.151","Retention Time":"8.218333","Score":"45.25","KEGG ID":"","MS1 Composite Spectrum":"(230.1582, 21589.73)(231.1605, 2771.22)(232.1614, 865.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H27 N3 O","Annotations":"[ C12 H27 N3 O, overall=43.50, db=0.00, mfg=87.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H27 N3 O","Ionization mode":"+","Mass":"229.2155","Retention Time":"8.249333","Score":"43.5","KEGG ID":"","MS1 Composite Spectrum":"(230.2227, 16467.21)(231.2261, 2481.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H27 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H30 N3 O3","Annotations":"[ C13 H30 N3 O3, overall=31.88, db=0.00, mfg=63.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H30 N3 O3","Ionization mode":"+","Mass":"276.2282","Retention Time":"1.1863333","Score":"31.88","KEGG ID":"","MS1 Composite Spectrum":"(277.2358, 3456.61)(278.2392, 1671.68)(279.232, 1518.56)(294.2619, 3975.66)(295.2664, 1122.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H30 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H28 Cl N3 +1.1156666","Annotations":"[ C14 H28 Cl N3, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H28 Cl N3 +1.1156666","Ionization mode":"+","Mass":"273.1963","Retention Time":"1.1156666","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(274.2019, 2435.62)(275.2029, 1197.71)(291.2309, 2157.04)(547.4012, 1220.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 Cl N3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H30 O S2","Annotations":"[ C14 H30 O S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H30 O S2","Ionization mode":"+","Mass":"278.1742","Retention Time":"1.1793333","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(279.1811, 2902.76)(296.2094, 2991.18)(297.2073, 1143.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H33 N18 O2","Annotations":"[ C15 H33 N18 O2, overall=40.49, db=0.00, mfg=80.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H33 N18 O2","Ionization mode":"+","Mass":"497.3033","Retention Time":"7.7496667","Score":"40.49","KEGG ID":"","MS1 Composite Spectrum":"(498.3103, 3625.05)(499.3098, 832.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H33 N18 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H37 N4 O2","Annotations":"[ C15 H37 N4 O2, overall=45.17, db=0.00, mfg=90.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H37 N4 O2","Ionization mode":"+","Mass":"305.293","Retention Time":"1.12","Score":"45.17","KEGG ID":"","MS1 Composite Spectrum":"(306.3005, 24862.56)(307.3034, 4844.99)(308.3016, 979.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H37 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H6 N5 O16 +7.550667","Annotations":"[ C15 H6 N5 O16, overall=34.51, db=0.00, mfg=69.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H6 N5 O16 +7.550667","Ionization mode":"+","Mass":"511.9784","Retention Time":"7.550667","Score":"34.51","KEGG ID":"","MS1 Composite Spectrum":"(512.9857, 12591.5)(513.9887, 1977.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H6 N5 O16","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H39 N11 O7 +7.501333","Annotations":"[ C16 H39 N11 O7, overall=35.90, db=0.00, mfg=71.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H39 N11 O7 +7.501333","Ionization mode":"+","Mass":"497.3035","Retention Time":"7.501333","Score":"35.9","KEGG ID":"","MS1 Composite Spectrum":"(498.3106, 13639.34)(499.3134, 1755.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H39 N11 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C16:4n-4,8,10,14","Annotations":"C16:4n-4,8,10,14 [ C16 H24 O2, overall=72.28, db=72.28, Lipid ID=LMFA01030280, METLIN ID=73954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16:4n-4,8,10,14","Ionization mode":"+","Mass":"248.1774","Retention Time":"1.3186667","Score":"72.28","KEGG ID":"","MS1 Composite Spectrum":"(249.1847, 6880.11)(250.1858, 1600.6)(497.3471, 1197.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01030280"},{"Metabolite":"C17 H21 Cl N4","Annotations":"[ C17 H21 Cl N4, overall=35.24, db=0.00, mfg=70.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H21 Cl N4","Ionization mode":"+","Mass":"316.1419","Retention Time":"1.6933333","Score":"35.24","KEGG ID":"","MS1 Composite Spectrum":"(317.1492, 1585.44)(633.2912, 3144.16)(634.2944, 1672.76)(635.3057, 2585.4)(636.3006, 1045.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 Cl N4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H21 Cl N4 +1.4906667","Annotations":"[ C17 H21 Cl N4, overall=34.84, db=0.00, mfg=69.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H21 Cl N4 +1.4906667","Ionization mode":"+","Mass":"316.1423","Retention Time":"1.4906667","Score":"34.84","KEGG ID":"","MS1 Composite Spectrum":"(317.1501, 1931.84)(633.2945, 2489.98)(634.2961, 1162.54)(635.3053, 1639.97)(636.3008, 426.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 Cl N4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H31 N15","Annotations":"[ C17 H31 N15, overall=42.19, db=0.00, mfg=84.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H31 N15","Ionization mode":"+","Mass":"445.2883","Retention Time":"3.5860002","Score":"42.19","KEGG ID":"","MS1 Composite Spectrum":"(446.2956, 4164.65)(447.2987, 1012.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 N15","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 Sphinganine +4.14","Annotations":"C17 Sphinganine [ C17 H37 N O2, overall=86.27, db=86.27, Lipid ID=LMSP01040003, METLIN ID=41558 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 Sphinganine +4.14","Ionization mode":"+","Mass":"287.2823","Retention Time":"4.14","Score":"86.27","KEGG ID":"","MS1 Composite Spectrum":"(288.2896, 5297.15)(289.293, 1046.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H37 N O2","Frequency":"3","HMP ID":"","LMP ID":"LMSP01040003"},{"Metabolite":"C18 H22 N7","Annotations":"[ C18 H22 N7, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H22 N7","Ionization mode":"+","Mass":"336.19","Retention Time":"1.1766666","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(337.1973, 2360.27)(338.1973, 1159.76)(354.2274, 1769.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H26 N","Annotations":"[ C18 H26 N, overall=26.30, db=0.00, mfg=52.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H26 N","Ionization mode":"+","Mass":"256.2095","Retention Time":"1.19","Score":"26.3","KEGG ID":"","MS1 Composite Spectrum":"(279.1902, 1291.32)(257.2168, 2318.52)(258.2127, 770.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 N","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H39 N11","Annotations":"[ C18 H39 N11, overall=41.38, db=0.00, mfg=82.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H39 N11","Ionization mode":"+","Mass":"409.3386","Retention Time":"1.2583333","Score":"41.38","KEGG ID":"","MS1 Composite Spectrum":"(410.3459, 3748.47)(411.3497, 961.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 N11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H41 Cl N3 O2 S","Annotations":"[ C18 H41 Cl N3 O2 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H41 Cl N3 O2 S","Ionization mode":"+","Mass":"398.2652","Retention Time":"1.3130001","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(421.2551, 2505.34)(819.5178, 651.54)(399.2716, 1978.6)(400.2739, 996.79)(416.2946, 912.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H41 Cl N3 O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H49 N11 O9 S","Annotations":"[ C18 H49 N11 O9 S, overall=34.59, db=0.00, mfg=69.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H49 N11 O9 S","Ionization mode":"+","Mass":"595.3441","Retention Time":"5.962333","Score":"34.59","KEGG ID":"","MS1 Composite Spectrum":"(618.3319, 640.06)(596.3511, 10232.54)(597.3545, 1982.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H49 N11 O9 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C18 N O19 S +5.705667","Annotations":"[ C18 N O19 S, overall=27.06, db=0.00, mfg=54.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 N O19 S +5.705667","Ionization mode":"+","Mass":"565.881","Retention Time":"5.705667","Score":"27.06","KEGG ID":"","MS1 Composite Spectrum":"(566.8883, 13612.61)(567.8916, 1517.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 N O19 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H22 N S","Annotations":"[ C19 H22 N S, overall=34.34, db=0.00, mfg=68.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H22 N S","Ionization mode":"+","Mass":"296.1476","Retention Time":"3.0856667","Score":"34.34","KEGG ID":"","MS1 Composite Spectrum":"(319.137, 2797.85)(320.1397, 822.25)(297.1552, 3162.9)(314.1781, 674.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N S","Frequency":"3","HMP 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mfg=94.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H47 N O7","Ionization mode":"+","Mass":"641.3352","Retention Time":"1.0553333","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(642.3422, 8951.51)(643.3465, 3963.95)(644.352, 1200.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H47 N O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H63 Cl S4","Annotations":"[ C39 H63 Cl S4, overall=18.68, db=0.00, mfg=37.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H63 Cl S4","Ionization mode":"+","Mass":"694.353","Retention Time":"1.0386667","Score":"18.68","KEGG ID":"","MS1 Composite Spectrum":"(695.3603, 1834.87)(696.3545, 1029.19)(697.3424, 1117.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H63 Cl S4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H54 N O3 S","Annotations":"[ C40 H54 N O3 S, overall=47.04, db=0.00, mfg=94.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H54 N O3 S","Ionization 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5116.36)(724.665, 2564.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H80 N9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H83 N2 O4 S","Annotations":"[ C43 H83 N2 O4 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H83 N2 O4 S","Ionization mode":"+","Mass":"723.6054","Retention Time":"1.1083333","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(746.5966, 5444.98)(724.6121, 1122.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 N2 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H38 N2 O2","Annotations":"[ C45 H38 N2 O2, overall=31.38, db=0.00, mfg=62.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H38 N2 O2","Ionization mode":"+","Mass":"638.2949","Retention Time":"1.659","Score":"31.38","KEGG ID":"","MS1 Composite Spectrum":"(639.3022, 2569.87)(640.3044, 1436.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H38 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H57 O6","Annotations":"[ C45 H57 O6, overall=47.99, db=0.00, mfg=95.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H57 O6","Ionization mode":"+","Mass":"693.4148","Retention Time":"7.5393333","Score":"47.99","KEGG ID":"","MS1 Composite Spectrum":"(694.422, 5603.39)(695.4259, 2488.13)(696.4298, 773.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H57 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C53 H113 N4 O3 S3","Annotations":"[ C53 H113 N4 O3 S3, overall=32.37, db=0.00, mfg=64.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C53 H113 N4 O3 S3","Ionization mode":"+","Mass":"949.7931","Retention Time":"1.0699999","Score":"32.37","KEGG ID":"","MS1 Composite Spectrum":"(950.8012, 1235.62)(951.8054, 824.15)(952.8157, 720.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H113 N4 O3 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H11 N","Annotations":"[ C6 H11 N, overall=31.05, db=0.00, mfg=62.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H11 N","Ionization mode":"+","Mass":"97.0889","Retention Time":"5.5866666","Score":"31.05","KEGG ID":"","MS1 Composite Spectrum":"(98.0962, 6623.97)(99.0942, 899.03)(115.1229, 679.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H5 O S2","Annotations":"[ C7 H5 O S2, overall=43.79, db=0.00, mfg=87.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H5 O S2","Ionization mode":"+","Mass":"168.9786","Retention Time":"5.4086666","Score":"43.79","KEGG ID":"","MS1 Composite Spectrum":"(169.9859, 14857.37)(170.9888, 625.29)(171.9817, 707.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 O S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H20 N11","Annotations":"[ C8 H20 N11, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H20 N11","Ionization mode":"+","Mass":"270.1894","Retention Time":"1.1266667","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(293.1763, 1123.45)(271.1977, 2120.27)(288.2165, 1548.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H20 N11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14 N4 O2","Annotations":"[ C9 H14 N4 O2, overall=23.28, db=0.00, mfg=46.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14 N4 O2","Ionization mode":"+","Mass":"210.111","Retention Time":"2.5609999","Score":"23.28","KEGG ID":"","MS1 Composite Spectrum":"(233.1004, 3012.39)(211.1181, 3561.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N","Annotations":"[ C9 H21 N, overall=36.81, db=0.00, mfg=73.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N","Ionization mode":"+","Mass":"143.1672","Retention Time":"4.254667","Score":"36.81","KEGG ID":"","MS1 Composite Spectrum":"(144.1742, 4420.28)(145.1773, 790.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N O7 +2.2936668","Annotations":"[ C9 H21 N O7, overall=48.69, db=0.00, mfg=97.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N O7 +2.2936668","Ionization mode":"+","Mass":"255.1322","Retention Time":"2.2936668","Score":"48.69","KEGG ID":"","MS1 Composite Spectrum":"(256.1395, 24525.86)(257.1428, 2398.98)(258.1458, 908.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxynorspermidine","Annotations":"Carboxynorspermidine [ C7 H17 N3 O2, overall=75.86, db=75.86, CAS ID=, KEGG ID=C18174, METLIN ID=63486 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Carboxynorspermidine","Ionization mode":"+","Mass":"175.1322","Retention Time":"5.734667","Score":"75.86","KEGG ID":"C18174","MS1 Composite Spectrum":"(176.1394, 13574.33)(177.1412, 2271.41)(178.1345, 547.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cardiogenol C +1.1026667","Annotations":"Cardiogenol C [ C13 H16 N4 O2, overall=39.92, db=39.92, CAS ID=671225-39-1, METLIN ID=64802 ]","CAS Number":"671225-39-1","ChEBI ID":"","Compound Name":"Cardiogenol C +1.1026667","Ionization mode":"+","Mass":"260.1269","Retention Time":"1.1026667","Score":"39.92","KEGG ID":"","MS1 Composite Spectrum":"(261.1355, 1860.2)(278.1597, 4008.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cer(t18:0/16:0)","Annotations":"Cer(t18:0/16:0) [ C34 H69 N O4, overall=72.34, db=72.34, Lipid ID=LMSP02030001, METLIN ID=53971 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(t18:0/16:0)","Ionization mode":"+","Mass":"555.5225","Retention Time":"1.1926666","Score":"72.34","KEGG ID":"","MS1 Composite Spectrum":"(556.5298, 3300.52)(557.5313, 1274.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H69 N O4","Frequency":"3","HMP ID":"","LMP ID":"LMSP02030001"},{"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=71.67, db=71.67, 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":"546.3927","Retention Time":"2.0876667","Score":"71.67","KEGG ID":"","MS1 Composite Spectrum":"(547.4, 2307.09)(548.4023, 936.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H54 O6","Frequency":"3","HMP ID":"","LMP ID":"LMST01010348"},{"Metabolite":"cholesteryl beta-D-glucoside","Annotations":"cholesteryl beta-D-glucoside [ C33 H56 O6, overall=74.35, db=74.35, Lipid ID=LMST01010173, KEGG ID=C03855, METLIN ID=57618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cholesteryl beta-D-glucoside","Ionization mode":"+","Mass":"548.4077","Retention Time":"4.0550003","Score":"74.35","KEGG ID":"C03855","MS1 Composite Spectrum":"(549.415, 3356.92)(550.4192, 982.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H56 O6","Frequency":"3","HMP ID":"","LMP ID":"LMST01010173"},{"Metabolite":"ciclopirox +6.3636665","Annotations":"ciclopirox [ C12 H17 N O2, overall=72.63, db=72.63, CAS ID=29342-05-0, METLIN ID=3961 ]","CAS Number":"29342-05-0","ChEBI ID":"","Compound Name":"ciclopirox +6.3636665","Ionization mode":"+","Mass":"229.1068","Retention Time":"6.3636665","Score":"72.63","KEGG ID":"","MS1 Composite Spectrum":"(230.1142, 5519.62)(231.1221, 993.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"cis-1,2-Diphenylcyclobutane","Annotations":"cis-1,2-Diphenylcyclobutane [ C16 H16, overall=78.15, db=78.15, CAS ID=7694-30-6, KEGG ID=C14467, METLIN ID=70084 ]","CAS Number":"7694-30-6","ChEBI ID":"","Compound Name":"cis-1,2-Diphenylcyclobutane","Ionization mode":"+","Mass":"230.1059","Retention Time":"5.381334","Score":"78.15","KEGG ID":"C14467","MS1 Composite Spectrum":"(231.1132, 5065.97)(232.1178, 1027.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"cis-5-Tetradecenoylcarnitine","Annotations":"cis-5-Tetradecenoylcarnitine [ C21 H40 N O4, overall=46.55, db=46.55, 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":"352.2616","Retention Time":"1.1116667","Score":"46.55","KEGG ID":"","MS1 Composite Spectrum":"(353.2686, 1709.52)(370.2958, 2590.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 N O4","Frequency":"3","HMP ID":"HMDB02014","LMP ID":""},{"Metabolite":"cis-Zeatin +2.6260002","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=81.56, db=81.56, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +2.6260002","Ionization mode":"+","Mass":"219.1112","Retention Time":"2.6260002","Score":"81.56","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.1183, 6654.22)(221.1215, 1011.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Confertifolin","Annotations":"Confertifolin [ C15 H22 O2, overall=84.51, db=84.51, CAS ID=1811-23-0, KEGG ID=C09376, METLIN ID=67643 ]","CAS Number":"1811-23-0","ChEBI ID":"","Compound Name":"Confertifolin","Ionization mode":"+","Mass":"234.1626","Retention Time":"1.5743333","Score":"84.51","KEGG ID":"C09376","MS1 Composite Spectrum":"(235.1698, 12584.4)(236.1723, 2221.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Conhydrine +9.161666","Annotations":"Conhydrine [ C8 H17 N O, overall=87.74, db=87.74, CAS ID=495-20-5, KEGG ID=C19983, METLIN ID=73470 ]","CAS Number":"495-20-5","ChEBI ID":"","Compound Name":"Conhydrine +9.161666","Ionization mode":"+","Mass":"160.1576","Retention Time":"9.161666","Score":"87.74","KEGG ID":"C19983","MS1 Composite Spectrum":"(161.1649, 56672.52)(162.168, 5756.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cordycepin","Annotations":"Cordycepin [ C10 H13 N5 O3, overall=67.06, db=67.06, CAS ID=73-03-0, KEGG ID=C08431, METLIN ID=66970 ]","CAS Number":"73-03-0","ChEBI ID":"","Compound Name":"Cordycepin","Ionization mode":"+","Mass":"251.1027","Retention Time":"3.2443333","Score":"67.06","KEGG ID":"C08431","MS1 Composite Spectrum":"(252.1094, 6697.45)(253.1145, 1155.71)(254.1065, 678.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Crinasiadine","Annotations":"Crinasiadine [ C14 H9 N O3, overall=50.20, db=50.20, CAS ID=40141-86-4, KEGG ID=C10583, METLIN ID=68404 ]","CAS Number":"40141-86-4","ChEBI ID":"","Compound Name":"Crinasiadine","Ionization mode":"+","Mass":"256.0836","Retention Time":"2.7806666","Score":"50.2","KEGG ID":"C10583","MS1 Composite Spectrum":"(257.0909, 3216.94)(258.0984, 1495.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Asn Arg","Annotations":"Cys Asn Arg [ C13 H25 N7 O5 S, overall=72.12, db=72.12, METLIN ID=23540 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Asn Arg","Ionization mode":"+","Mass":"391.166","Retention Time":"4.0916667","Score":"72.12","KEGG ID":"","MS1 Composite Spectrum":"(392.1732, 13420.15)(393.1781, 3075.41)(394.1739, 1167.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N7 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydrojuvabione +1.2893333","Annotations":"Dehydrojuvabione [ C16 H24 O3, overall=32.61, db=32.61, CAS ID=16060-78-9, KEGG ID=C09657, METLIN ID=67865 ]","CAS Number":"16060-78-9","ChEBI ID":"","Compound Name":"Dehydrojuvabione +1.2893333","Ionization mode":"+","Mass":"264.1747","Retention Time":"1.2893333","Score":"32.61","KEGG ID":"C09657","MS1 Composite Spectrum":"(265.1819, 3122.06)(266.1897, 1137.9)(267.1686, 1689.55)(529.3509, 1164.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldihydrocapsaicin","Annotations":"Desmethyldihydrocapsaicin [ C17 H27 N O3, overall=67.51, db=67.51, CAS ID=2444-46-4, METLIN ID=44179 ]","CAS Number":"2444-46-4","ChEBI ID":"","Compound Name":"Desmethyldihydrocapsaicin","Ionization mode":"+","Mass":"310.226","Retention Time":"1.7516667","Score":"67.51","KEGG ID":"","MS1 Composite Spectrum":"(311.2327, 4558.93)(312.2413, 581.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Desoxypeganine","Annotations":"Desoxypeganine [ C11 H12 N2, overall=62.68, db=62.68, CAS ID=495-59-0, KEGG ID=C10656, METLIN ID=44431 ]","CAS Number":"495-59-0","ChEBI ID":"","Compound Name":"Desoxypeganine","Ionization mode":"+","Mass":"194.0808","Retention Time":"1.4116665","Score":"62.68","KEGG ID":"C10656","MS1 Composite Spectrum":"(195.088, 8721.91)(196.0944, 1844.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"DG(14:0/24:1(15Z)/0:0)","Annotations":"DG(14:0/24:1(15Z)/0:0) [ C41 H78 O5, overall=63.80, db=63.80, METLIN ID=58671, HMP ID=HMDB07036 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(14:0/24:1(15Z)/0:0)","Ionization mode":"+","Mass":"667.6114","Retention Time":"3.7316666","Score":"63.8","KEGG ID":"","MS1 Composite Spectrum":"(668.6187, 5669.45)(669.6211, 3123.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H78 O5","Frequency":"3","HMP ID":"HMDB07036","LMP ID":""},{"Metabolite":"DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","Annotations":"DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C42 H72 O5, overall=60.93, db=60.93, Lipid ID=LMGL02010173, CAS ID=, METLIN ID=4515 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","Ionization mode":"+","Mass":"673.5637","Retention Time":"1.0830001","Score":"60.93","KEGG ID":"","MS1 Composite Spectrum":"(674.5709, 2331.91)(675.5725, 1507.05)(676.5852, 1592.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H72 O5","Frequency":"3","HMP ID":"","LMP ID":"LMGL02010173"},{"Metabolite":"DG(17:1(9Z)/19:0/0:0)[iso2]","Annotations":"DG(17:1(9Z)/19:0/0:0)[iso2] [ C39 H74 O5, overall=96.09, db=96.09, Lipid ID=LMGL02010052, CAS ID=, METLIN ID=4358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(17:1(9Z)/19:0/0:0)[iso2]","Ionization mode":"+","Mass":"639.5807","Retention Time":"3.7396667","Score":"96.09","KEGG ID":"","MS1 Composite Spectrum":"(640.5876, 4431.94)(641.591, 2121.72)(642.5925, 584.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H74 O5","Frequency":"3","HMP ID":"","LMP ID":"LMGL02010052"},{"Metabolite":"DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)","Annotations":"DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0) [ C36 H62 O5, overall=44.43, db=44.43, METLIN ID=58868, HMP ID=HMDB07329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)","Ionization mode":"+","Mass":"574.4603","Retention Time":"1.095","Score":"44.43","KEGG ID":"","MS1 Composite Spectrum":"(575.4677, 1339.93)(576.4686, 670.74)(577.4821, 1262.88)(592.4891, 1086.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H62 O5","Frequency":"3","HMP ID":"HMDB07329","LMP ID":""},{"Metabolite":"Dicyclohexylamine","Annotations":"Dicyclohexylamine [ C12 H23 N, overall=79.85, db=79.85, CAS ID=101-83-7, KEGG ID=C14686, METLIN ID=70260 ]","CAS Number":"101-83-7","ChEBI ID":"","Compound Name":"Dicyclohexylamine","Ionization mode":"+","Mass":"181.183","Retention Time":"4.253","Score":"79.85","KEGG ID":"C14686","MS1 Composite Spectrum":"(182.1902, 4680.18)(183.1932, 899.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Di-demethylcitalopram","Annotations":"Di-demethylcitalopram [ C18 H17 F N2 O, overall=76.05, db=76.05, 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":"296.1325","Retention Time":"4.3286667","Score":"76.05","KEGG ID":"C16609","MS1 Composite Spectrum":"(297.1396, 4306.73)(298.1441, 1154.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H17 F N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +1.1946666","Annotations":"Diethylene glycol [ C4 H10 O3, overall=64.04, db=64.04, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +1.1946666","Ionization mode":"+","Mass":"106.0636","Retention Time":"1.1946666","Score":"64.04","KEGG ID":"C14689","MS1 Composite Spectrum":"(107.0714, 24916.13)(108.0812, 1517.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Difenoxuron","Annotations":"Difenoxuron [ C16 H18 N2 O3, overall=56.62, db=56.62, CAS ID=14214-32-5, KEGG ID=C19076, METLIN ID=72824 ]","CAS Number":"14214-32-5","ChEBI ID":"","Compound Name":"Difenoxuron","Ionization mode":"+","Mass":"286.1319","Retention Time":"1.212","Score":"56.62","KEGG ID":"C19076","MS1 Composite Spectrum":"(287.1392, 8170.49)(288.1493, 2146.42)(304.1647, 878.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +6.346333","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=73.81, db=73.81, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +6.346333","Ionization mode":"+","Mass":"324.1683","Retention Time":"6.346333","Score":"73.81","KEGG ID":"","MS1 Composite Spectrum":"(325.1756, 7980.18)(326.1798, 2075.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diisopropyl sulfate","Annotations":"Diisopropyl sulfate [ C6 H14 O4 S, overall=40.83, db=40.83, 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":"199.0855","Retention Time":"3.4283333","Score":"40.83","KEGG ID":"C19230","MS1 Composite Spectrum":"(200.0922, 3374.95)(201.101, 1120.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate +6.198667","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=75.67, db=75.67, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate +6.198667","Ionization mode":"+","Mass":"469.257","Retention Time":"6.198667","Score":"75.67","KEGG ID":"C13441","MS1 Composite Spectrum":"(470.2643, 5073.89)(471.268, 1749.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dinocton 6","Annotations":"Dinocton 6 [ C16 H22 N2 O7, overall=71.12, db=71.12, CAS ID=32534-96-6, KEGG ID=C18922, METLIN ID=72683 ]","CAS Number":"32534-96-6","ChEBI ID":"","Compound Name":"Dinocton 6","Ionization mode":"+","Mass":"354.1429","Retention Time":"1.643","Score":"71.12","KEGG ID":"C18922","MS1 Composite Spectrum":"(377.1306, 823.15)(355.1501, 4283.78)(356.1573, 944.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Di-n-propylphthalate","Annotations":"Di-n-propylphthalate [ C14 H18 O4, overall=53.61, db=53.61, 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":"250.1229","Retention Time":"1.7136668","Score":"53.61","KEGG ID":"C14469","MS1 Composite Spectrum":"(273.1119, 7370.3)(274.1174, 1288.47)(251.1306, 9410.53)(252.1326, 1659.73)(268.1568, 17602.65)(269.1635, 2667.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dioxacarb","Annotations":"Dioxacarb [ C11 H13 N O4, overall=57.00, db=57.00, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb","Ionization mode":"+","Mass":"223.0848","Retention Time":"2.1093333","Score":"57","KEGG ID":"C18953","MS1 Composite Spectrum":"(246.0755, 694.48)(224.092, 4516.12)(225.0984, 1057.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"dodecanamide +3.885","Annotations":"dodecanamide [ C12 H25 N O, overall=83.08, db=83.08, Lipid ID=LMFA08010001, METLIN ID=75449 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dodecanamide +3.885","Ionization mode":"+","Mass":"199.1938","Retention Time":"3.885","Score":"83.08","KEGG ID":"","MS1 Composite Spectrum":"(200.2011, 4917.15)(201.204, 863.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H25 N O","Frequency":"3","HMP ID":"","LMP ID":"LMFA08010001"},{"Metabolite":"Dolichotheline","Annotations":"Dolichotheline [ C10 H17 N3 O, overall=97.14, db=97.14, CAS ID=23100-08-5, KEGG ID=C16696, METLIN ID=71289 ]","CAS Number":"23100-08-5","ChEBI ID":"","Compound Name":"Dolichotheline","Ionization mode":"+","Mass":"195.1372","Retention Time":"4.631333","Score":"97.14","KEGG ID":"C16696","MS1 Composite Spectrum":"(196.1445, 38735.51)(197.1477, 4503.98)(198.1495, 1328.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"E-64c","Annotations":"E-64c [ C15 H26 N2 O5, overall=56.93, db=56.93, CAS ID=76684-89-4, METLIN ID=44982 ]","CAS Number":"76684-89-4","ChEBI ID":"","Compound Name":"E-64c","Ionization mode":"+","Mass":"314.1835","Retention Time":"6.522667","Score":"56.93","KEGG ID":"","MS1 Composite Spectrum":"(315.1916, 2920.72)(316.1932, 1218.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Elastin +6.5476665","Annotations":"Elastin [ C27 H48 N6 O6, overall=70.73, db=70.73, CAS ID=9007-58-3, KEGG ID=C00373, METLIN ID=65514 ]","CAS Number":"9007-58-3","ChEBI ID":"","Compound Name":"Elastin +6.5476665","Ionization mode":"+","Mass":"574.3433","Retention Time":"6.5476665","Score":"70.73","KEGG ID":"C00373","MS1 Composite Spectrum":"(575.3506, 4292.07)(576.3536, 1405.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 N6 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Enalaprilat","Annotations":"Enalaprilat [ C18 H24 N2 O5, overall=59.29, db=59.29, CAS ID=76420-72-9, KEGG ID=C11720, METLIN ID=2533 ]","CAS Number":"76420-72-9","ChEBI ID":"","Compound Name":"Enalaprilat","Ionization mode":"+","Mass":"348.1692","Retention Time":"6.158333","Score":"59.29","KEGG ID":"C11720","MS1 Composite Spectrum":"(349.1765, 2588.02)(350.1779, 983.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine","Annotations":"Enicoflavine [ C10 H13 N O4, overall=85.22, db=85.22, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine","Ionization mode":"+","Mass":"211.0851","Retention Time":"6.9646664","Score":"85.22","KEGG ID":"C09946","MS1 Composite Spectrum":"(212.0924, 5191.93)(213.0956, 570.06)(229.1189, 1295.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"ent-PGD2","Annotations":"ent-PGD2 [ C20 H32 O5, overall=34.36, db=34.36, Lipid ID=LMFA03110107, METLIN ID=75151 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-PGD2","Ionization mode":"+","Mass":"352.225","Retention Time":"1.328","Score":"34.36","KEGG ID":"","MS1 Composite Spectrum":"(375.2152, 587.03)(353.2307, 3140.14)(354.2302, 1392.15)(370.2552, 1077.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O5","Frequency":"3","HMP ID":"","LMP ID":"LMFA03110107"},{"Metabolite":"epothilone D","Annotations":"epothilone D [ C27 H41 N O5 S, overall=62.89, db=62.89, Lipid ID=LMPK04000001, CAS ID=, KEGG ID=C12039, METLIN ID=4987 ]","CAS Number":"","ChEBI ID":"","Compound Name":"epothilone D","Ionization mode":"+","Mass":"513.253","Retention Time":"1.111","Score":"62.89","KEGG ID":"C12039","MS1 Composite Spectrum":"(514.2603, 2289.79)(515.2622, 916.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H41 N O5 S","Frequency":"3","HMP ID":"","LMP ID":"LMPK04000001"},{"Metabolite":"Erythrohydrobupropion","Annotations":"Erythrohydrobupropion [ C13 H20 Cl N O, overall=96.84, db=96.84, METLIN ID=62874, HMP ID=HMDB12227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erythrohydrobupropion","Ionization mode":"+","Mass":"241.1238","Retention Time":"3.896","Score":"96.84","KEGG ID":"","MS1 Composite Spectrum":"(242.131, 25246.94)(243.1345, 4575.69)(244.1284, 8321.82)(245.1311, 1022.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 Cl N O","Frequency":"3","HMP ID":"HMDB12227","LMP ID":""},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.1263334","Annotations":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=83.40, db=83.40, KEGG ID=C15440, METLIN ID=70909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.1263334","Ionization mode":"+","Mass":"431.2336","Retention Time":"1.1263334","Score":"83.4","KEGG ID":"C15440","MS1 Composite Spectrum":"(432.2409, 72253.93)(433.2441, 19646.14)(434.2469, 3363.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ethambutol","Annotations":"Ethambutol [ C10 H24 N2 O2, overall=87.37, db=87.37, CAS ID=74-55-5, KEGG ID=C06984, METLIN ID=2587 ]","CAS Number":"74-55-5","ChEBI ID":"","Compound Name":"Ethambutol","Ionization mode":"+","Mass":"204.1839","Retention Time":"8.765","Score":"87.37","KEGG ID":"C06984","MS1 Composite Spectrum":"(205.191, 13005.65)(206.1943, 1619.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H24 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ethosuximide","Annotations":"Ethosuximide [ C7 H11 N O2, overall=41.28, db=41.28, CAS ID=77-67-8, KEGG ID=C07505, METLIN ID=2595 ]","CAS Number":"77-67-8","ChEBI ID":"","Compound Name":"Ethosuximide","Ionization mode":"+","Mass":"141.079","Retention Time":"1.909","Score":"41.28","KEGG ID":"C07505","MS1 Composite Spectrum":"(142.0863, 7676.14)(143.0828, 2032.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate +1.1513333","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=48.81, db=48.81, 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 +1.1513333","Ionization mode":"+","Mass":"215.1531","Retention Time":"1.1513333","Score":"48.81","KEGG ID":"C18830","MS1 Composite Spectrum":"(216.1605, 4246.26)(217.165, 1559.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Formyldienolone","Annotations":"Formyldienolone [ C21 H28 O4, overall=50.40, db=50.40, Lipid ID=LMST02020026, METLIN ID=41845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Formyldienolone","Ionization mode":"+","Mass":"344.1969","Retention Time":"1.124","Score":"50.4","KEGG ID":"","MS1 Composite Spectrum":"(345.2051, 2533.0)(346.2134, 1164.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O4","Frequency":"3","HMP ID":"","LMP ID":"LMST02020026"},{"Metabolite":"Funtumine","Annotations":"Funtumine [ C21 H35 N O, overall=73.25, db=73.25, CAS ID=474-45-3, KEGG ID=C10806, METLIN ID=68594 ]","CAS Number":"474-45-3","ChEBI ID":"","Compound Name":"Funtumine","Ionization mode":"+","Mass":"339.2522","Retention Time":"3.9486666","Score":"73.25","KEGG ID":"C10806","MS1 Composite Spectrum":"(340.2595, 3604.83)(341.2617, 911.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H35 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Furathiocarb","Annotations":"Furathiocarb [ C18 H26 N2 O5 S, overall=67.20, db=67.20, CAS ID=65907-30-4, KEGG ID=C18650, METLIN ID=72436 ]","CAS Number":"65907-30-4","ChEBI ID":"","Compound Name":"Furathiocarb","Ionization mode":"+","Mass":"382.1567","Retention Time":"1.692","Score":"67.2","KEGG ID":"C18650","MS1 Composite Spectrum":"(405.1497, 1216.46)(383.1639, 3718.01)(384.1684, 967.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 N2 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +6.105","Annotations":"Gabaculine [ C7 H9 N O2, overall=50.14, db=50.14, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +6.105","Ionization mode":"+","Mass":"156.09","Retention Time":"6.105","Score":"50.14","KEGG ID":"C12110","MS1 Composite Spectrum":"(157.0973, 6049.04)(158.0936, 1260.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +6.4","Annotations":"Gabaculine [ C7 H9 N O2, overall=60.98, db=60.98, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +6.4","Ionization mode":"+","Mass":"161.0431","Retention Time":"6.4","Score":"60.98","KEGG ID":"C12110","MS1 Composite Spectrum":"(162.0501, 7307.5)(163.0535, 732.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gemfibrozil, metabolite II","Annotations":"Gemfibrozil, metabolite II [ C15 H22 O3, overall=82.03, db=82.03, CAS ID=, METLIN ID=3025 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gemfibrozil, metabolite II","Ionization mode":"+","Mass":"272.1373","Retention Time":"7.557667","Score":"82.03","KEGG ID":"","MS1 Composite Spectrum":"(273.1451, 4708.4)(274.149, 854.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin C1a +2.6593335","Annotations":"Gentamicin C1a [ C19 H39 N5 O7, overall=78.99, db=78.99, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ]","CAS Number":"26098-04-4","ChEBI ID":"","Compound Name":"Gentamicin C1a +2.6593335","Ionization mode":"+","Mass":"471.268","Retention Time":"2.6593335","Score":"78.99","KEGG ID":"C00908","MS1 Composite Spectrum":"(472.2752, 3189.22)(473.2777, 820.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=47.06, db=47.06, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu","Ionization mode":"+","Mass":"323.1839","Retention Time":"6.7463326","Score":"47.06","KEGG ID":"","MS1 Composite Spectrum":"(324.1918, 2050.17)(325.1856, 1175.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine +7.643","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=97.32, db=97.32, 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 +7.643","Ionization mode":"+","Mass":"188.1163","Retention Time":"7.643","Score":"97.32","KEGG ID":"C02155","MS1 Composite Spectrum":"(189.1235, 39087.62)(190.1264, 3758.08)(191.1352, 847.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"3","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Gossypetin 8-glucuronide +2.8433332","Annotations":"Gossypetin 8-glucuronide [ C21 H18 O14, overall=67.39, db=67.39, Lipid ID=LMPK12113199, METLIN ID=51611 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gossypetin 8-glucuronide +2.8433332","Ionization mode":"+","Mass":"494.0687","Retention Time":"2.8433332","Score":"67.39","KEGG ID":"","MS1 Composite Spectrum":"(495.0768, 4041.55)(496.0784, 1277.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 O14","Frequency":"3","HMP ID":"","LMP ID":"LMPK12113199"},{"Metabolite":"Gramine","Annotations":"Gramine [ C11 H14 N2, overall=61.21, db=61.21, CAS ID=87-52-5, KEGG ID=C08304, METLIN ID=66897 ]","CAS Number":"87-52-5","ChEBI ID":"","Compound Name":"Gramine","Ionization mode":"+","Mass":"196.0984","Retention Time":"5.7606664","Score":"61.21","KEGG ID":"C08304","MS1 Composite Spectrum":"(197.1057, 5662.83)(198.11, 1106.06)(199.107, 1028.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"HC Blue No.1","Annotations":"HC Blue No.1 [ C11 H17 N3 O4, overall=86.52, db=86.52, CAS ID=2784-94-3, KEGG ID=C19247, METLIN ID=72968 ]","CAS Number":"2784-94-3","ChEBI ID":"","Compound Name":"HC Blue No.1","Ionization mode":"+","Mass":"255.1223","Retention Time":"6.395","Score":"86.52","KEGG ID":"C19247","MS1 Composite Spectrum":"(256.1293, 10979.66)(257.1317, 1518.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys","Annotations":"His Lys [ C12 H21 N5 O3, overall=75.81, db=75.81, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys","Ionization mode":"+","Mass":"283.1634","Retention Time":"1.449","Score":"75.81","KEGG ID":"","MS1 Composite Spectrum":"(284.1707, 4922.68)(285.1734, 1025.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys +2.39","Annotations":"His Lys [ C12 H21 N5 O3, overall=82.33, db=82.33, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys +2.39","Ionization mode":"+","Mass":"283.1635","Retention Time":"2.39","Score":"82.33","KEGG ID":"","MS1 Composite Spectrum":"(284.1707, 9757.25)(285.1746, 1452.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hodgkinsine","Annotations":"Hodgkinsine [ C33 H38 N6, overall=62.96, db=62.96, CAS ID=18210-71-4, KEGG ID=C09211, METLIN ID=67520 ]","CAS Number":"18210-71-4","ChEBI ID":"","Compound Name":"Hodgkinsine","Ionization mode":"+","Mass":"518.3174","Retention Time":"6.6240005","Score":"62.96","KEGG ID":"C09211","MS1 Composite Spectrum":"(519.3246, 11103.4)(520.3287, 2823.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Homoanserine","Annotations":"Homoanserine [ C11 H18 N4 O3, overall=47.61, db=47.61, CAS ID=20314-38-9, METLIN ID=58302, HMP ID=HMDB05767 ]","CAS Number":"20314-38-9","ChEBI ID":"","Compound Name":"Homoanserine","Ionization mode":"+","Mass":"254.1382","Retention Time":"4.080667","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(277.1281, 1797.31)(255.1452, 3664.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N4 O3","Frequency":"3","HMP ID":"HMDB05767","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +7.949333","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=97.10, db=97.10, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +7.949333","Ionization mode":"+","Mass":"244.1426","Retention Time":"7.949333","Score":"97.1","KEGG ID":"","MS1 Composite Spectrum":"(245.1499, 24864.35)(246.1533, 3835.07)(247.1568, 670.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hygromycin B","Annotations":"Hygromycin B [ C20 H37 N3 O13, overall=56.25, db=56.25, CAS ID=31282-04-9, KEGG ID=C01925, METLIN ID=65678 ]","CAS Number":"31282-04-9","ChEBI ID":"","Compound Name":"Hygromycin B","Ionization mode":"+","Mass":"549.2161","Retention Time":"1.6916666","Score":"56.25","KEGG ID":"C01925","MS1 Composite Spectrum":"(550.2234, 1975.61)(551.2255, 1099.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H37 N3 O13","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Phe","Annotations":"Ile Phe [ C15 H22 N2 O3, overall=84.90, db=84.90, METLIN ID=24033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Phe","Ionization mode":"+","Mass":"278.1632","Retention Time":"8.042666","Score":"84.9","KEGG ID":"","MS1 Composite Spectrum":"(279.1701, 6264.78)(280.1734, 1223.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Val Asp","Annotations":"Ile Val Asp [ C15 H27 N3 O6, overall=54.21, db=54.21, METLIN ID=21663 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Val Asp","Ionization mode":"+","Mass":"345.1901","Retention Time":"7.8036666","Score":"54.21","KEGG ID":"","MS1 Composite Spectrum":"(346.1974, 2769.36)(347.1973, 965.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"iso-Debromo-laurinterol","Annotations":"iso-Debromo-laurinterol [ C15 H20 O, overall=69.73, db=69.73, METLIN ID=53401 ]","CAS Number":"","ChEBI ID":"","Compound Name":"iso-Debromo-laurinterol","Ionization mode":"+","Mass":"238.1339","Retention Time":"6.9466667","Score":"69.73","KEGG ID":"","MS1 Composite Spectrum":"(239.1406, 7256.59)(240.1422, 1791.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isofebrifugine","Annotations":"Isofebrifugine [ C16 H19 N3 O3, overall=71.80, db=71.80, CAS ID=32434-44-9, KEGG ID=C10698, METLIN ID=68505 ]","CAS Number":"32434-44-9","ChEBI ID":"","Compound Name":"Isofebrifugine","Ionization mode":"+","Mass":"301.1421","Retention Time":"8.572","Score":"71.8","KEGG ID":"C10698","MS1 Composite Spectrum":"(302.1494, 8631.09)(303.1531, 883.81)(603.2949, 1398.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isorhamnetin 3-glucosyl-(1-6)-galactoside-7-glucoside","Annotations":"Isorhamnetin 3-glucosyl-(1-6)-galactoside-7-glucoside [ C34 H42 O22, overall=43.38, db=43.38, Lipid ID=LMPK12112330, METLIN ID=50746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isorhamnetin 3-glucosyl-(1-6)-galactoside-7-glucoside","Ionization mode":"+","Mass":"819.2461","Retention Time":"1.0236665","Score":"43.38","KEGG ID":"","MS1 Composite Spectrum":"(820.2534, 2763.43)(821.2504, 1598.77)(822.2409, 1342.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H42 O22","Frequency":"3","HMP ID":"","LMP ID":"LMPK12112330"},{"Metabolite":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.270333","Annotations":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=83.66, db=83.66, CAS ID=6739-31-7, METLIN ID=1219 ]","CAS Number":"6739-31-7","ChEBI ID":"","Compound Name":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.270333","Ionization mode":"+","Mass":"225.1006","Retention Time":"6.270333","Score":"83.66","KEGG ID":"","MS1 Composite Spectrum":"(226.1078, 16574.2)(227.1115, 2504.38)(243.1313, 593.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin A +1.8446666","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=58.76, db=58.76, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ]","CAS Number":"93771-82-5","ChEBI ID":"","Compound Name":"Lanceotoxin A +1.8446666","Ionization mode":"+","Mass":"620.2843","Retention Time":"1.8446666","Score":"58.76","KEGG ID":"C08872","MS1 Composite Spectrum":"(621.2912, 1298.16)(622.2952, 731.63)(623.3018, 1083.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Laudanosine","Annotations":"Laudanosine [ C21 H27 N O4, overall=82.50, db=82.50, CAS ID=2688-77-9, KEGG ID=C09558, METLIN ID=1154 ]","CAS Number":"2688-77-9","ChEBI ID":"","Compound Name":"Laudanosine","Ionization mode":"+","Mass":"357.1944","Retention Time":"1.0753334","Score":"82.5","KEGG ID":"C09558","MS1 Composite Spectrum":"(358.2017, 12765.09)(359.2044, 3238.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala +7.388334","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=73.96, db=73.96, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +7.388334","Ionization mode":"+","Mass":"202.1319","Retention Time":"7.388334","Score":"73.96","KEGG ID":"","MS1 Composite Spectrum":"(203.1392, 10157.49)(204.1434, 1761.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Levobunolol","Annotations":"Levobunolol [ C17 H25 N O3, overall=82.19, db=82.19, CAS ID=47141-42-4, KEGG ID=C07914, METLIN ID=934 ]","CAS Number":"47141-42-4","ChEBI ID":"","Compound Name":"Levobunolol","Ionization mode":"+","Mass":"313.1644","Retention Time":"1.841","Score":"82.19","KEGG ID":"C07914","MS1 Composite Spectrum":"(314.1716, 5521.26)(315.1758, 1030.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=74.75, db=74.75, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine","Ionization mode":"+","Mass":"195.0902","Retention Time":"1.397","Score":"74.75","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0973, 6692.01)(197.1002, 1242.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +6.7163334","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=52.21, db=52.21, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +6.7163334","Ionization mode":"+","Mass":"195.0902","Retention Time":"6.7163334","Score":"52.21","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0972, 3426.12)(197.0955, 887.26)(213.1246, 2620.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"lithocholic acid sulfate +6.2339997","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=61.76, db=61.76, 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 +6.2339997","Ionization mode":"+","Mass":"473.2832","Retention Time":"6.2339997","Score":"61.76","KEGG ID":"","MS1 Composite Spectrum":"(474.2905, 8571.11)(475.2935, 1846.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"3","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"Lophophorine","Annotations":"Lophophorine [ C13 H17 N O3, overall=64.68, db=64.68, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine","Ionization mode":"+","Mass":"235.1214","Retention Time":"1.4506668","Score":"64.68","KEGG ID":"C09573","MS1 Composite Spectrum":"(236.1287, 5947.93)(237.132, 1638.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lycorine","Annotations":"Lycorine [ C16 H17 N O4, overall=75.29, db=75.29, CAS ID=476-28-8, METLIN ID=43822 ]","CAS Number":"476-28-8","ChEBI ID":"","Compound Name":"Lycorine","Ionization mode":"+","Mass":"287.1159","Retention Time":"6.852667","Score":"75.29","KEGG ID":"","MS1 Composite Spectrum":"(288.1232, 5774.66)(289.1268, 1468.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Madecassic Acid","Annotations":"Madecassic Acid [ C30 H48 O6, overall=56.93, db=56.93, CAS ID=18449-41-7, METLIN ID=43874 ]","CAS Number":"18449-41-7","ChEBI ID":"","Compound Name":"Madecassic Acid","Ionization mode":"+","Mass":"504.3453","Retention Time":"1.2613333","Score":"56.93","KEGG ID":"","MS1 Composite Spectrum":"(505.3511, 2310.56)(506.3569, 1275.1)(522.3806, 842.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Makisterone A","Annotations":"Makisterone A [ C28 H46 O7, overall=61.04, db=61.04, 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":"494.325","Retention Time":"1.3223333","Score":"61.04","KEGG ID":"C16874","MS1 Composite Spectrum":"(517.3158, 1042.05)(495.332, 3985.79)(496.3351, 2072.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"m-Aminophenol +4.968","Annotations":"m-Aminophenol [ C6 H7 N O, overall=55.40, db=55.40, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ]","CAS Number":"591-27-5","ChEBI ID":"","Compound Name":"m-Aminophenol +4.968","Ionization mode":"+","Mass":"126.0795","Retention Time":"4.968","Score":"55.4","KEGG ID":"C05058","MS1 Composite Spectrum":"(127.0868, 5696.93)(128.0843, 1033.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQx","Annotations":"MeIQx [ C11 H11 N5, overall=76.16, db=76.16, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ]","CAS Number":"77500-04-0","ChEBI ID":"","Compound Name":"MeIQx","Ionization mode":"+","Mass":"230.1267","Retention Time":"7.831333","Score":"76.16","KEGG ID":"C19255","MS1 Composite Spectrum":"(231.1342, 6567.31)(232.1395, 1110.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen +1.4266667","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=96.78, db=96.78, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +1.4266667","Ionization mode":"+","Mass":"614.308","Retention Time":"1.4266667","Score":"96.78","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.315, 10825.15)(616.3186, 4562.52)(617.3203, 932.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"3","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Metalaxyl","Annotations":"Metalaxyl [ C15 H21 N O4, overall=48.98, db=48.98, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl","Ionization mode":"+","Mass":"296.1734","Retention Time":"6.129","Score":"48.98","KEGG ID":"C10947","MS1 Composite Spectrum":"(297.1806, 8300.16)(298.1801, 2861.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Metanephrine","Annotations":"Metanephrine [ C10 H15 N O3, overall=59.47, db=59.47, 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":"197.1056","Retention Time":"1.2906667","Score":"59.47","KEGG ID":"C05588","MS1 Composite Spectrum":"(198.1133, 3828.76)(199.1156, 1019.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O3","Frequency":"3","HMP ID":"HMDB04063","LMP ID":""},{"Metabolite":"Methicillin","Annotations":"Methicillin [ C17 H20 N2 O6 S, overall=61.38, db=61.38, CAS ID=61-32-5, KEGG ID=C07177, METLIN ID=66601 ]","CAS Number":"61-32-5","ChEBI ID":"","Compound Name":"Methicillin","Ionization mode":"+","Mass":"402.0851","Retention Time":"1.13","Score":"61.38","KEGG ID":"C07177","MS1 Composite Spectrum":"(403.0924, 2927.95)(404.0953, 908.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O6 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Methylone","Annotations":"Methylone [ C11 H13 N O3, overall=57.26, db=57.26, CAS ID=186028-79-5, KEGG ID=C20126, METLIN ID=73543 ]","CAS Number":"186028-79-5","ChEBI ID":"","Compound Name":"Methylone","Ionization mode":"+","Mass":"207.09","Retention Time":"1.3486667","Score":"57.26","KEGG ID":"C20126","MS1 Composite Spectrum":"(230.0827, 1026.2)(208.0974, 11156.6)(209.103, 2607.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Muscimol +3.425","Annotations":"Muscimol [ C4 H6 N2 O2, overall=61.04, db=61.04, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ]","CAS Number":"2763-96-4","ChEBI ID":"","Compound Name":"Muscimol +3.425","Ionization mode":"+","Mass":"114.043","Retention Time":"3.425","Score":"61.04","KEGG ID":"C08311","MS1 Composite Spectrum":"(115.0503, 7715.05)(116.0528, 1658.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Myristic Acid Alkyne","Annotations":"Myristic Acid Alkyne [ C14 H24 O2, overall=58.34, db=58.34, CAS ID=82909-47-5, METLIN ID=35248 ]","CAS Number":"82909-47-5","ChEBI ID":"","Compound Name":"Myristic Acid Alkyne","Ionization mode":"+","Mass":"224.178","Retention Time":"1.126","Score":"58.34","KEGG ID":"","MS1 Composite Spectrum":"(471.3491, 846.16)(225.1854, 2327.33)(226.184, 619.65)(242.212, 1062.5)(449.3621, 528.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-(3S-hydroxydecanoyl)-L-serine +9.627333","Annotations":"N-(3S-hydroxydecanoyl)-L-serine [ C13 H25 N O5, overall=46.67, db=46.67, Lipid ID=LMFA00000002, METLIN ID=45741 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(3S-hydroxydecanoyl)-L-serine +9.627333","Ionization mode":"+","Mass":"146.1009","Retention Time":"9.627333","Score":"46.67","KEGG ID":"","MS1 Composite Spectrum":"(147.1091, 1101.14)(293.2076, 1874.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O5","Frequency":"3","HMP ID":"","LMP ID":"LMFA00000002"},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine +3.2143333","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=42.21, db=42.21, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine +3.2143333","Ionization mode":"+","Mass":"240.1206","Retention Time":"3.2143333","Score":"42.21","KEGG ID":"C04138","MS1 Composite Spectrum":"(263.1103, 2528.16)(241.1287, 2083.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-D-phenylalanine","Annotations":"N-Acetyl-D-phenylalanine [ C11 H13 N O3, overall=56.55, db=56.55, 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":"207.0879","Retention Time":"1.8403333","Score":"56.55","KEGG ID":"C03519","MS1 Composite Spectrum":"(208.0976, 2207.04)(209.0993, 695.16)(225.1229, 1660.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O3","Frequency":"3","HMP ID":"HMDB00512","LMP ID":""},{"Metabolite":"N-Acetyl-D-quinovosamine","Annotations":"N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=65.96, db=65.96, KEGG ID=C15481, METLIN ID=70939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-D-quinovosamine","Ionization mode":"+","Mass":"205.0953","Retention Time":"2.756667","Score":"65.96","KEGG ID":"C15481","MS1 Composite Spectrum":"(206.1026, 5744.35)(207.1059, 1200.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-L-glutamic acid","Annotations":"N-Acetyl-L-glutamic acid [ C7 H11 N O5, overall=62.99, db=62.99, 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":"189.0645","Retention Time":"1.0503334","Score":"62.99","KEGG ID":"C00624","MS1 Composite Spectrum":"(190.0717, 6103.32)(191.0726, 946.81)(192.0688, 646.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-alpha-Acetyl-L-2,4-diaminobutyrate +2.5866666","Annotations":"N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=51.06, db=51.06, KEGG ID=C19929, METLIN ID=73433 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-alpha-Acetyl-L-2,4-diaminobutyrate +2.5866666","Ionization mode":"+","Mass":"160.0853","Retention Time":"2.5866666","Score":"51.06","KEGG ID":"C19929","MS1 Composite Spectrum":"(183.0755, 1415.12)(161.0923, 6235.24)(162.0912, 897.2)(163.082, 600.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-1-aminonaphthalene","Annotations":"N-Hydroxy-1-aminonaphthalene [ C10 H9 N O, overall=61.57, db=61.57, 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":"159.0706","Retention Time":"2.0990002","Score":"61.57","KEGG ID":"C14789","MS1 Composite Spectrum":"(160.0779, 14785.53)(161.0812, 1073.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +6.2246666","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=68.59, db=68.59, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +6.2246666","Ionization mode":"+","Mass":"181.0744","Retention Time":"6.2246666","Score":"68.59","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0816, 5361.66)(183.084, 1069.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxynorcocaine","Annotations":"N-Hydroxynorcocaine [ C16 H19 N O5, overall=72.60, db=72.60, CAS ID=72182-43-5, METLIN ID=1906 ]","CAS Number":"72182-43-5","ChEBI ID":"","Compound Name":"N-Hydroxynorcocaine","Ionization mode":"+","Mass":"322.1532","Retention Time":"2.3806667","Score":"72.6","KEGG ID":"","MS1 Composite Spectrum":"(323.1604, 3663.26)(324.156, 709.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"N-oleoyl ethanolamine","Annotations":"N-oleoyl ethanolamine [ C20 H39 N O2, overall=73.35, db=73.35, Lipid ID=LMFA08040015, METLIN ID=75539, HMP ID=HMDB02088 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl ethanolamine","Ionization mode":"+","Mass":"325.2986","Retention Time":"1.206","Score":"73.35","KEGG ID":"","MS1 Composite Spectrum":"(348.2918, 850.52)(326.3051, 3679.1)(327.3065, 1044.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H39 N O2","Frequency":"3","HMP ID":"HMDB02088","LMP ID":"LMFA08040015"},{"Metabolite":"N-tridecanoyl-L-Homserine lactone","Annotations":"N-tridecanoyl-L-Homserine lactone [ C17 H31 N O3, overall=30.68, db=30.68, 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":"280.2046","Retention Time":"1.103","Score":"30.68","KEGG ID":"","MS1 Composite Spectrum":"(303.1929, 1301.81)(281.2099, 1439.52)(282.2019, 591.59)(298.2401, 2141.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Octanoic acid, 3-amino-, (1)- +10.230333","Annotations":"Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=82.92, db=82.92, Lipid ID=LMFA01100020, METLIN ID=74873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Octanoic acid, 3-amino-, (1)- +10.230333","Ionization mode":"+","Mass":"176.1526","Retention Time":"10.230333","Score":"82.92","KEGG ID":"","MS1 Composite Spectrum":"(177.1598, 7935.35)(178.1635, 1037.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O2","Frequency":"3","HMP ID":"","LMP ID":"LMFA01100020"},{"Metabolite":"O-hexanoyl-R-carnitine","Annotations":"O-hexanoyl-R-carnitine [ C13 H26 N O4, overall=47.18, db=47.18, Lipid ID=LMFA07070001, METLIN ID=75446, HMP ID=HMDB00756 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-hexanoyl-R-carnitine","Ionization mode":"+","Mass":"242.1511","Retention Time":"1.178","Score":"47.18","KEGG ID":"","MS1 Composite Spectrum":"(265.1433, 1067.75)(243.1591, 1392.41)(260.1853, 2209.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 N O4","Frequency":"3","HMP ID":"HMDB00756","LMP ID":"LMFA07070001"},{"Metabolite":"O-hexanoyl-R-carnitine +1.1413333","Annotations":"O-hexanoyl-R-carnitine [ C13 H26 N O4, overall=58.12, db=58.12, Lipid ID=LMFA07070001, METLIN ID=75446, HMP ID=HMDB00756 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-hexanoyl-R-carnitine +1.1413333","Ionization mode":"+","Mass":"259.18","Retention Time":"1.1413333","Score":"58.12","KEGG ID":"","MS1 Composite Spectrum":"(260.1872, 4144.5)(261.1872, 1059.32)(277.2106, 1771.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 N O4","Frequency":"3","HMP ID":"HMDB00756","LMP ID":"LMFA07070001"},{"Metabolite":"oleanolic acid 3-O-beta-D-glucosiduronic acid","Annotations":"oleanolic acid 3-O-beta-D-glucosiduronic acid [ C36 H56 O9, overall=42.24, db=42.24, KEGG ID=C08964, METLIN ID=53771 ]","CAS Number":"","ChEBI ID":"","Compound Name":"oleanolic acid 3-O-beta-D-glucosiduronic acid","Ionization mode":"+","Mass":"649.4233","Retention Time":"3.7156668","Score":"42.24","KEGG ID":"C08964","MS1 Composite Spectrum":"(650.4306, 1986.37)(651.4366, 652.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H56 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Oleoyl Ethyl Amide +1.1503334","Annotations":"Oleoyl Ethyl Amide [ C20 H39 N O, overall=68.43, db=68.43, CAS ID=85075-82-7, METLIN ID=44905 ]","CAS Number":"85075-82-7","ChEBI ID":"","Compound Name":"Oleoyl Ethyl Amide +1.1503334","Ionization mode":"+","Mass":"309.303","Retention Time":"1.1503334","Score":"68.43","KEGG ID":"","MS1 Composite Spectrum":"(310.3103, 2973.26)(619.6133, 3418.4)(620.616, 1646.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H39 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Olprinone","Annotations":"Olprinone [ C14 H10 N4 O, overall=81.23, db=81.23, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ]","CAS Number":"119615-63-3","ChEBI ID":"","Compound Name":"Olprinone","Ionization mode":"+","Mass":"267.1113","Retention Time":"1.9543333","Score":"81.23","KEGG ID":"C13546","MS1 Composite Spectrum":"(268.1185, 6095.44)(269.1232, 1107.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Orsellinic acid","Annotations":"Orsellinic acid [ C8 H8 O4, overall=83.43, db=83.43, Lipid ID=LMPK13010001, CAS ID=480-64-8, KEGG ID=C01839, METLIN ID=41017 ]","CAS Number":"480-64-8","ChEBI ID":"","Compound Name":"Orsellinic acid","Ionization mode":"+","Mass":"185.0692","Retention Time":"6.2409997","Score":"83.43","KEGG ID":"C01839","MS1 Composite Spectrum":"(186.0764, 6647.66)(187.0784, 747.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPK13010001"},{"Metabolite":"PA(13:0/18:3(6Z,9Z,12Z)) +7.2623334","Annotations":"PA(13:0/18:3(6Z,9Z,12Z)) [ C34 H61 O8 P, overall=65.63, db=65.63, Lipid ID=LMGP10010077, METLIN ID=81243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(13:0/18:3(6Z,9Z,12Z)) +7.2623334","Ionization mode":"+","Mass":"650.3953","Retention Time":"7.2623334","Score":"65.63","KEGG ID":"","MS1 Composite Spectrum":"(651.4025, 12235.47)(652.4068, 2625.69)(653.4094, 696.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H61 O8 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP10010077"},{"Metabolite":"PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C45 H67 O8 P, overall=53.49, db=53.49, Lipid ID=LMGP10010839, METLIN ID=82005 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"788.437","Retention Time":"5.6766667","Score":"53.49","KEGG ID":"","MS1 Composite Spectrum":"(789.4431, 2243.52)(790.4483, 1264.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H67 O8 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP10010839"},{"Metabolite":"Palmitic amide +3.7223332","Annotations":"Palmitic amide [ C16 H33 N O, overall=85.44, db=85.44, CAS ID=629-54-9, METLIN ID=62905, HMP ID=HMDB12273 ]","CAS Number":"629-54-9","ChEBI ID":"","Compound Name":"Palmitic amide +3.7223332","Ionization mode":"+","Mass":"255.2561","Retention Time":"3.7223332","Score":"85.44","KEGG ID":"","MS1 Composite Spectrum":"(256.2634, 5127.93)(257.2674, 1003.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N O","Frequency":"3","HMP ID":"HMDB12273","LMP ID":""},{"Metabolite":"Palmitoyl N-Isopropylamide","Annotations":"Palmitoyl N-Isopropylamide [ C19 H39 N O, overall=71.29, db=71.29, CAS ID=189939-61-5, METLIN ID=64930 ]","CAS Number":"189939-61-5","ChEBI ID":"","Compound Name":"Palmitoyl N-Isopropylamide","Ionization mode":"+","Mass":"297.3044","Retention Time":"1.1396667","Score":"71.29","KEGG ID":"","MS1 Composite Spectrum":"(298.3105, 2680.51)(299.3124, 806.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z))","Annotations":"PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z)) [ C42 H74 N O8 P, overall=50.84, db=50.84, Lipid ID=LMGP02010756, METLIN ID=76991 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z))","Ionization mode":"+","Mass":"768.5404","Retention Time":"5.292333","Score":"50.84","KEGG ID":"","MS1 Composite Spectrum":"(769.5468, 1736.93)(770.5474, 926.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H74 N O8 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP02010756"},{"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=58.80, db=58.80, 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":"781.4657","Retention Time":"7.9533334","Score":"58.8","KEGG ID":"C00350","MS1 Composite Spectrum":"(782.4738, 1982.99)(783.4788, 1207.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H70 N O8 P","Frequency":"3","HMP ID":"HMDB09393","LMP ID":""},{"Metabolite":"PE(9:0/9:0)[U] +6.3563333","Annotations":"PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=65.27, db=65.27, Lipid ID=LMGP02010285, METLIN ID=40682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(9:0/9:0)[U] +6.3563333","Ionization mode":"+","Mass":"495.2967","Retention Time":"6.3563333","Score":"65.27","KEGG ID":"","MS1 Composite Spectrum":"(496.3038, 10411.33)(497.3067, 1328.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O8 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP02010285"},{"Metabolite":"Phenylbutyrylglutamine +5.4903336","Annotations":"Phenylbutyrylglutamine [ C15 H20 N2 O4, overall=85.67, db=85.67, METLIN ID=62425, HMP ID=HMDB11687 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phenylbutyrylglutamine +5.4903336","Ionization mode":"+","Mass":"292.142","Retention Time":"5.4903336","Score":"85.67","KEGG ID":"","MS1 Composite Spectrum":"(293.1493, 14407.82)(294.1526, 2624.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O4","Frequency":"3","HMP ID":"HMDB11687","LMP ID":""},{"Metabolite":"Philanthotoxin","Annotations":"Philanthotoxin [ C23 H41 N5 O3, overall=70.17, db=70.17, CAS ID=115976-91-5, KEGG ID=C20052, METLIN ID=73527 ]","CAS Number":"115976-91-5","ChEBI ID":"","Compound Name":"Philanthotoxin","Ionization mode":"+","Mass":"457.3054","Retention Time":"1.3496667","Score":"70.17","KEGG ID":"C20052","MS1 Composite Spectrum":"(480.2947, 1002.55)(458.3098, 1705.26)(459.3121, 809.52)(460.3169, 897.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H41 N5 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phosphohydroxypyruvic acid","Annotations":"Phosphohydroxypyruvic acid [ C3 H5 O7 P, overall=50.97, db=50.97, CAS ID=3913-50-6, KEGG ID=C03232, METLIN ID=484, HMP ID=HMDB01024 ]","CAS Number":"3913-50-6","ChEBI ID":"","Compound Name":"Phosphohydroxypyruvic acid","Ionization mode":"+","Mass":"183.9783","Retention Time":"6.8799996","Score":"50.97","KEGG ID":"C03232","MS1 Composite Spectrum":"(184.9859, 11003.74)(185.9884, 480.79)(186.9815, 5489.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H5 O7 P","Frequency":"3","HMP ID":"HMDB01024","LMP ID":""},{"Metabolite":"Pirbuterol +8.443","Annotations":"Pirbuterol [ C12 H20 N2 O3, overall=86.59, db=86.59, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ]","CAS Number":"38677-81-5","ChEBI ID":"","Compound Name":"Pirbuterol +8.443","Ionization mode":"+","Mass":"240.1475","Retention Time":"8.443","Score":"86.59","KEGG ID":"C07807","MS1 Composite Spectrum":"(241.1548, 21606.0)(242.1584, 2939.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"p-Lactophenetide +6.542","Annotations":"p-Lactophenetide [ C11 H15 N O3, overall=69.37, db=69.37, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ]","CAS Number":"539-08-2","ChEBI ID":"","Compound Name":"p-Lactophenetide +6.542","Ionization mode":"+","Mass":"209.106","Retention Time":"6.542","Score":"69.37","KEGG ID":"C14262","MS1 Composite Spectrum":"(210.1133, 5446.59)(211.1156, 1149.57)(227.1391, 2011.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Ala Gln","Annotations":"Pro Ala Gln [ C13 H22 N4 O5, overall=79.15, db=79.15, METLIN ID=21097 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Ala Gln","Ionization mode":"+","Mass":"336.1395","Retention Time":"4.5436664","Score":"79.15","KEGG ID":"","MS1 Composite Spectrum":"(337.1467, 10461.26)(338.1502, 1684.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Glu","Annotations":"Pro Glu [ C10 H16 N2 O5, overall=68.32, db=68.32, METLIN ID=23678 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Glu","Ionization mode":"+","Mass":"244.1062","Retention Time":"5.3093333","Score":"68.32","KEGG ID":"","MS1 Composite Spectrum":"(267.0953, 1705.08)(245.1136, 3282.64)(246.1155, 705.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Propranolol glucuronide","Annotations":"Propranolol glucuronide [ C22 H29 N O8, overall=67.08, db=67.08, CAS ID=66322-66-5, METLIN ID=2174 ]","CAS Number":"66322-66-5","ChEBI ID":"","Compound Name":"Propranolol glucuronide","Ionization mode":"+","Mass":"435.1895","Retention Time":"1.3903333","Score":"67.08","KEGG ID":"","MS1 Composite Spectrum":"(436.1968, 2312.39)(437.1992, 837.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H29 N O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrimidodiazepine +3.382","Annotations":"Pyrimidodiazepine [ C9 H11 N5 O2, overall=46.91, db=46.91, CAS ID=, KEGG ID=C02587, METLIN ID=63638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pyrimidodiazepine +3.382","Ionization mode":"+","Mass":"221.0907","Retention Time":"3.382","Score":"46.91","KEGG ID":"C02587","MS1 Composite Spectrum":"(244.0801, 3959.91)(222.0979, 3016.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Remikiren +4.8683333","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=50.06, db=50.06, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren +4.8683333","Ionization mode":"+","Mass":"652.3281","Retention Time":"4.8683333","Score":"50.06","KEGG ID":"C07465","MS1 Composite Spectrum":"(653.3359, 1527.89)(654.3333, 1156.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Rosaniline +1.3466667","Annotations":"Rosaniline [ C20 H19 N3, overall=48.71, db=48.71, CAS ID=632-99-5, KEGG ID=C19252, METLIN ID=72972 ]","CAS Number":"632-99-5","ChEBI ID":"","Compound Name":"Rosaniline +1.3466667","Ionization mode":"+","Mass":"301.1555","Retention Time":"1.3466667","Score":"48.71","KEGG ID":"C19252","MS1 Composite Spectrum":"(324.1431, 927.24)(302.1628, 2923.84)(303.1701, 1266.17)(319.189, 1306.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H19 N3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"S-Allyl-L-cysteine","Annotations":"S-Allyl-L-cysteine [ C6 H11 N O2 S, overall=68.75, db=68.75, 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":"161.051","Retention Time":"5.747667","Score":"68.75","KEGG ID":"C16759","MS1 Composite Spectrum":"(162.0583, 7540.16)(163.0652, 687.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Secnidazole +6.5833335","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=84.73, db=84.73, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole +6.5833335","Ionization mode":"+","Mass":"185.0802","Retention Time":"6.5833335","Score":"84.73","KEGG ID":"","MS1 Composite Spectrum":"(186.0875, 17987.0)(187.0943, 1081.13)(188.096, 595.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Sericetin Diacetate +1.185","Annotations":"Sericetin Diacetate [ C29 H28 O7, overall=53.22, db=53.22, CAS ID=, METLIN ID=43609 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sericetin Diacetate +1.185","Ionization mode":"+","Mass":"510.168","Retention Time":"1.185","Score":"53.22","KEGG ID":"","MS1 Composite Spectrum":"(511.1753, 3249.11)(512.179, 1436.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H28 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tacrolimus +7.75","Annotations":"Tacrolimus [ C44 H69 N O12, overall=56.50, db=56.50, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ]","CAS Number":"104987-11-3","ChEBI ID":"","Compound Name":"Tacrolimus +7.75","Ionization mode":"+","Mass":"803.4812","Retention Time":"7.75","Score":"56.5","KEGG ID":"C01375","MS1 Composite Spectrum":"(804.4871, 3384.02)(805.4882, 1322.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O12","Frequency":"3","HMP ID":"","LMP ID":"LMPK04000003"},{"Metabolite":"Talatizamine","Annotations":"Talatizamine [ C24 H39 N O5, overall=77.94, db=77.94, CAS ID=20501-56-8, KEGG ID=C08713, METLIN ID=67147 ]","CAS Number":"20501-56-8","ChEBI ID":"","Compound Name":"Talatizamine","Ionization mode":"+","Mass":"421.2835","Retention Time":"1.2466668","Score":"77.94","KEGG ID":"C08713","MS1 Composite Spectrum":"(422.2907, 7430.47)(423.2901, 2270.59)(424.2956, 998.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tegaserod","Annotations":"Tegaserod [ C16 H23 N5 O, overall=50.25, db=50.25, CAS ID=145158-71-0, METLIN ID=44186 ]","CAS Number":"145158-71-0","ChEBI ID":"","Compound Name":"Tegaserod","Ionization mode":"+","Mass":"301.1924","Retention Time":"1.2043333","Score":"50.25","KEGG ID":"","MS1 Composite Spectrum":"(302.1996, 2588.01)(303.1969, 1129.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N5 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] +5.7100005","Annotations":"TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] [ C63 H104 O6, overall=43.97, db=43.97, Lipid ID=LMGL03011726, METLIN ID=38224 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] +5.7100005","Ionization mode":"+","Mass":"973.8053","Retention Time":"5.7100005","Score":"43.97","KEGG ID":"","MS1 Composite Spectrum":"(974.8124, 7927.58)(975.817, 1384.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C63 H104 O6","Frequency":"3","HMP ID":"","LMP ID":"LMGL03011726"},{"Metabolite":"THTA","Annotations":"THTA [ C6 H10 O2 S, overall=98.48, db=98.48, KEGG ID=C11072, METLIN ID=68815 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THTA","Ionization mode":"+","Mass":"146.0403","Retention Time":"2.8256667","Score":"98.48","KEGG ID":"C11072","MS1 Composite Spectrum":"(147.0475, 20829.01)(148.0508, 1297.27)(149.0443, 1353.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril lactam (RU 46178)","Annotations":"Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=63.63, db=63.63, CAS ID=149881-40-3, METLIN ID=2889 ]","CAS Number":"149881-40-3","ChEBI ID":"","Compound Name":"Trandolapril lactam (RU 46178)","Ionization mode":"+","Mass":"429.261","Retention Time":"6.0826664","Score":"63.63","KEGG ID":"","MS1 Composite Spectrum":"(430.2686, 7607.15)(431.2697, 1025.56)(432.2799, 551.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Triamcinolone hexacetonide","Annotations":"Triamcinolone hexacetonide [ C30 H41 F O7, overall=62.51, db=62.51, CAS ID=5611-51-8, KEGG ID=C08185, METLIN ID=2904 ]","CAS Number":"5611-51-8","ChEBI ID":"","Compound Name":"Triamcinolone hexacetonide","Ionization mode":"+","Mass":"549.3088","Retention Time":"1.068","Score":"62.51","KEGG ID":"C08185","MS1 Composite Spectrum":"(550.3159, 6510.12)(551.3197, 2952.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H41 F O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide +1.585","Annotations":"Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=82.22, db=82.22, 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 +1.585","Ionization mode":"+","Mass":"237.1007","Retention Time":"1.585","Score":"82.22","KEGG ID":"C19556","MS1 Composite Spectrum":"(238.1085, 5130.64)(239.1106, 753.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tropine +5.867334","Annotations":"Tropine [ C8 H15 N O, overall=81.65, db=81.65, CAS ID=120-29-6, KEGG ID=C00729, METLIN ID=1164 ]","CAS Number":"120-29-6","ChEBI ID":"","Compound Name":"Tropine +5.867334","Ionization mode":"+","Mass":"141.1156","Retention Time":"5.867334","Score":"81.65","KEGG ID":"C00729","MS1 Composite Spectrum":"(142.1229, 38295.4)(143.1209, 3363.21)(144.1148, 875.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tropinone +1.403","Annotations":"Tropinone [ C8 H13 N O, overall=86.79, db=86.79, CAS ID=532-24-1, KEGG ID=C00783, METLIN ID=64425 ]","CAS Number":"532-24-1","ChEBI ID":"","Compound Name":"Tropinone +1.403","Ionization mode":"+","Mass":"139.0997","Retention Time":"1.403","Score":"86.79","KEGG ID":"C00783","MS1 Composite Spectrum":"(140.107, 9801.14)(141.1096, 1003.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Lys Arg","Annotations":"Trp Lys Arg [ C23 H36 N8 O4, overall=58.39, db=58.39, METLIN ID=23259 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Lys Arg","Ionization mode":"+","Mass":"505.3094","Retention Time":"4.7973332","Score":"58.39","KEGG ID":"","MS1 Composite Spectrum":"(506.3163, 4238.12)(507.3207, 1442.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N8 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tubulosine","Annotations":"Tubulosine [ C29 H37 N3 O3, overall=52.47, db=52.47, CAS ID=2632-29-3, KEGG ID=C09248, METLIN ID=64422 ]","CAS Number":"2632-29-3","ChEBI ID":"","Compound Name":"Tubulosine","Ionization mode":"+","Mass":"492.3084","Retention Time":"1.3379999","Score":"52.47","KEGG ID":"C09248","MS1 Composite Spectrum":"(515.2992, 820.4)(493.3184, 2877.3)(494.3267, 1144.12)(510.3415, 1732.18)(511.3303, 620.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H37 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tumonoic Acid H","Annotations":"Tumonoic Acid H [ C26 H45 N O7, overall=53.71, db=53.71, METLIN ID=65436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tumonoic Acid H","Ionization mode":"+","Mass":"483.3189","Retention Time":"1.3366667","Score":"53.71","KEGG ID":"","MS1 Composite Spectrum":"(484.3262, 1916.46)(485.323, 1762.31)(486.3377, 1894.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu +6.7903333","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=61.39, db=61.39, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +6.7903333","Ionization mode":"+","Mass":"294.1583","Retention Time":"6.7903333","Score":"61.39","KEGG ID":"","MS1 Composite Spectrum":"(295.1656, 3914.73)(296.1681, 1373.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu +6.9236665","Annotations":"Val Leu [ C11 H22 N2 O3, overall=50.88, db=50.88, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu +6.9236665","Ionization mode":"+","Mass":"230.1632","Retention Time":"6.9236665","Score":"50.88","KEGG ID":"","MS1 Composite Spectrum":"(253.1547, 1609.48)(231.1705, 3664.72)(232.1651, 872.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Lys +9.469001","Annotations":"Val Lys [ C11 H23 N3 O3, overall=63.32, db=63.32, METLIN ID=23854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Lys +9.469001","Ionization mode":"+","Mass":"245.1742","Retention Time":"9.469001","Score":"63.32","KEGG ID":"","MS1 Composite Spectrum":"(246.1811, 4456.29)(247.1856, 1131.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H23 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +3.1266668","Annotations":"Val Val [ C10 H20 N2 O3, overall=75.08, db=75.08, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +3.1266668","Ionization mode":"+","Mass":"216.1479","Retention Time":"3.1266668","Score":"75.08","KEGG ID":"","MS1 Composite Spectrum":"(217.1552, 6601.29)(218.1574, 1223.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Veatchine","Annotations":"Veatchine [ C22 H33 N O2, overall=52.52, db=52.52, CAS ID=, KEGG ID=C06092, METLIN ID=64020 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Veatchine","Ionization mode":"+","Mass":"365.2311","Retention Time":"1.9593334","Score":"52.52","KEGG ID":"C06092","MS1 Composite Spectrum":"(366.2384, 3828.83)(367.2424, 1731.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H33 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Victorin C +1.0163333","Annotations":"Victorin C [ C31 H45 Cl3 N6 O13, overall=13.30, db=13.30, CAS ID=100822-41-1, KEGG ID=C08443, METLIN ID=66980 ]","CAS Number":"100822-41-1","ChEBI ID":"","Compound Name":"Victorin C +1.0163333","Ionization mode":"+","Mass":"814.2066","Retention Time":"1.0163333","Score":"13.3","KEGG ID":"C08443","MS1 Composite Spectrum":"(815.2156, 1173.49)(816.2159, 879.43)(817.2137, 1230.39)(832.2405, 18768.82)(833.2417, 15198.66)(834.2247, 45512.73)(835.2239, 36069.9)(836.2195, 32128.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H45 Cl3 N6 O13","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Y-27632","Annotations":"Y-27632 [ C14 H21 N3 O, overall=25.34, db=25.34, CAS ID=129830-38-2, METLIN ID=44907 ]","CAS Number":"129830-38-2","ChEBI ID":"","Compound Name":"Y-27632","Ionization mode":"+","Mass":"264.191","Retention Time":"1.2596668","Score":"25.34","KEGG ID":"","MS1 Composite Spectrum":"(265.1996, 2388.25)(282.228, 1453.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"YM-53601","Annotations":"YM-53601 [ C21 H21 F N2 O, overall=77.64, db=77.64, CAS ID=182959-33-7, METLIN ID=45622 ]","CAS Number":"182959-33-7","ChEBI ID":"","Compound Name":"YM-53601","Ionization mode":"+","Mass":"336.1649","Retention Time":"8.395667","Score":"77.64","KEGG ID":"","MS1 Composite Spectrum":"(337.1722, 3785.98)(338.1767, 816.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 F N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Z-Arg-Arg-NHMec +3.6420002","Annotations":"Z-Arg-Arg-NHMec [ C30 H39 N9 O6, overall=64.56, db=64.56, CAS ID=88937-61-5, KEGG ID=C02334, METLIN ID=65750 ]","CAS Number":"88937-61-5","ChEBI ID":"","Compound Name":"Z-Arg-Arg-NHMec +3.6420002","Ionization mode":"+","Mass":"638.3307","Retention Time":"3.6420002","Score":"64.56","KEGG ID":"C02334","MS1 Composite Spectrum":"(639.3364, 2180.1)(640.3406, 1038.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H39 N9 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-AS 115","Annotations":"(-)-AS 115 [ C21 H32 F N O4, overall=44.06, db=44.06, METLIN ID=45507 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-AS 115","Ionization mode":"+","Mass":"398.2629","Retention Time":"1.507","Score":"44.06","KEGG ID":"","MS1 Composite Spectrum":"(399.2689, 1986.49)(400.274, 1242.79)(401.2563, 1752.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 F N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Kanshone A +1.2325","Annotations":"(-)-Kanshone A [ C15 H24 O2, overall=36.02, db=36.02, METLIN ID=53426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Kanshone A +1.2325","Ionization mode":"+","Mass":"236.1734","Retention Time":"1.2325","Score":"36.02","KEGG ID":"","MS1 Composite Spectrum":"(237.18, 1307.22)(254.2097, 1381.48)(473.3471, 746.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Spruceanol","Annotations":"(-)-Spruceanol [ C20 H28 O2, overall=49.00, db=49.00, KEGG ID=C09188, METLIN ID=53622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Spruceanol","Ionization mode":"+","Mass":"322.1899","Retention Time":"1.392","Score":"49","KEGG ID":"C09188","MS1 Composite Spectrum":"(323.1972, 2847.78)(324.2063, 1272.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Tephropurpurin","Annotations":"(+)-Tephropurpurin [ C24 H24 O7, overall=67.18, db=67.18, Lipid ID=LMPK12120211, METLIN ID=52015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Tephropurpurin","Ionization mode":"+","Mass":"424.1552","Retention Time":"6.057","Score":"67.18","KEGG ID":"","MS1 Composite Spectrum":"(425.1625, 21214.59)(426.1665, 3674.75)(427.1692, 1042.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H24 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120211"},{"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=59.32, db=59.32, 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":"293.1997","Retention Time":"4.6275","Score":"59.32","KEGG ID":"C04875","MS1 Composite Spectrum":"(294.207, 4057.96)(295.2115, 1395.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(±)15-HEDE","Annotations":"(±)15-HEDE [ C20 H36 O3, overall=48.87, db=48.87, CAS ID=77159-57-0, METLIN ID=43398 ]","CAS Number":"77159-57-0","ChEBI ID":"","Compound Name":"(±)15-HEDE","Ionization mode":"+","Mass":"324.266","Retention Time":"1.0745","Score":"48.87","KEGG ID":"","MS1 Composite Spectrum":"(325.2732, 4444.11)(326.2732, 1741.02)(342.2999, 3249.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(±)-Ibuprofen","Annotations":"(±)-Ibuprofen [ C13 H18 O2, overall=74.33, db=74.33, 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":"228.1114","Retention Time":"6.9805","Score":"74.33","KEGG ID":"C01588","MS1 Composite Spectrum":"(229.1186, 6010.96)(230.123, 1138.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O2","Frequency":"2","HMP ID":"HMDB01925","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III acid diol","Annotations":"(10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=78.12, db=78.12, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III acid diol","Ionization mode":"+","Mass":"287.2101","Retention Time":"4.6885","Score":"78.12","KEGG ID":"C16506","MS1 Composite Spectrum":"(288.2174, 4849.24)(289.2192, 1052.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(11Z)-8,18-methano-retinal","Annotations":"(11Z)-8,18-methano-retinal [ C21 H28 O, overall=54.03, db=54.03, Lipid ID=LMPR01090044, METLIN ID=41534 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(11Z)-8,18-methano-retinal","Ionization mode":"+","Mass":"318.1945","Retention Time":"1.3725","Score":"54.03","KEGG ID":"","MS1 Composite Spectrum":"(319.2018, 3609.11)(320.2074, 1661.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O","Frequency":"2","HMP ID":"","LMP ID":"LMPR01090044"},{"Metabolite":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +3.01","Annotations":"(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=58.43, db=58.43, 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 +3.01","Ionization mode":"+","Mass":"253.0958","Retention Time":"3.01","Score":"58.43","KEGG ID":"","MS1 Composite Spectrum":"(254.1029, 3287.41)(255.1088, 856.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.1285","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=34.24, db=34.24, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.1285","Ionization mode":"+","Mass":"240.1709","Retention Time":"1.1285","Score":"34.24","KEGG ID":"","MS1 Composite Spectrum":"(263.1587, 953.3)(241.1779, 1958.9)(258.2089, 968.73)(498.379, 660.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.99","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=65.44, db=65.44, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.99","Ionization mode":"+","Mass":"425.315","Retention Time":"1.99","Score":"65.44","KEGG ID":"","MS1 Composite Spectrum":"(426.3223, 1669.95)(427.3241, 646.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol","Annotations":"(23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol [ C27 H44 O4, overall=61.40, db=61.40, Lipid ID=LMST03020299, METLIN ID=42234 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol","Ionization mode":"+","Mass":"432.324","Retention Time":"1.1945","Score":"61.4","KEGG ID":"","MS1 Composite Spectrum":"(433.3313, 2679.23)(434.3333, 1249.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O4","Frequency":"2","HMP ID":"","LMP ID":"LMST03020299"},{"Metabolite":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +3.6455","Annotations":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=63.91, db=63.91, Lipid ID=LMST05040007, METLIN ID=57993 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +3.6455","Ionization mode":"+","Mass":"574.3647","Retention Time":"3.6455","Score":"63.91","KEGG ID":"","MS1 Composite Spectrum":"(575.372, 2688.21)(576.3749, 1086.11)","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 +1.3365","Annotations":"(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol [ C27 H48 O7, overall=57.39, db=57.39, Lipid ID=LMST01010327, METLIN ID=83928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +1.3365","Ionization mode":"+","Mass":"501.3663","Retention Time":"1.3365","Score":"57.39","KEGG ID":"","MS1 Composite Spectrum":"(502.3734, 2358.25)(503.3757, 1469.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST01010327"},{"Metabolite":"(3Z)-Phytochromobilin","Annotations":"(3Z)-Phytochromobilin [ C33 H36 N4 O6, overall=65.43, db=65.43, CAS ID=, KEGG ID=C05913, METLIN ID=63938 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3Z)-Phytochromobilin","Ionization mode":"+","Mass":"584.2622","Retention Time":"1.0845001","Score":"65.43","KEGG ID":"C05913","MS1 Composite Spectrum":"(585.2695, 3938.77)(586.2729, 2074.1)(587.2858, 1124.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(4E,8E,10E-d18:3)sphingosine +5.1455","Annotations":"(4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=85.11, db=85.11, Lipid ID=LMSP01080013, METLIN ID=53913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,8E,10E-d18:3)sphingosine +5.1455","Ionization mode":"+","Mass":"312.2772","Retention Time":"5.1455","Score":"85.11","KEGG ID":"","MS1 Composite Spectrum":"(313.2845, 10253.89)(314.2883, 2140.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080013"},{"Metabolite":"(4E,8E,9Me-d19:2)sphingosine","Annotations":"(4E,8E,9Me-d19:2)sphingosine [ C19 H37 N O2, overall=84.60, db=84.60, Lipid ID=LMSP01080012, METLIN ID=53912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4E,8E,9Me-d19:2)sphingosine","Ionization mode":"+","Mass":"328.3088","Retention Time":"5.204","Score":"84.6","KEGG ID":"","MS1 Composite Spectrum":"(329.3161, 11306.87)(330.3188, 2195.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H37 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080012"},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine +6.328","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=53.06, db=53.06, 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 +6.328","Ionization mode":"+","Mass":"187.1232","Retention Time":"6.328","Score":"53.06","KEGG ID":"C12029","MS1 Composite Spectrum":"(210.1129, 22194.83)(211.1168, 3211.69)(188.1283, 5513.41)(189.1313, 1106.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-ATPA +7.0475","Annotations":"(S)-ATPA [ C10 H16 N2 O4, overall=66.93, db=66.93, KEGG ID=C13733, METLIN ID=69667 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ATPA +7.0475","Ionization mode":"+","Mass":"228.1112","Retention Time":"7.0475","Score":"66.93","KEGG ID":"C13733","MS1 Composite Spectrum":"(229.1184, 3739.11)(230.1211, 877.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-b-amino-isobutyric acid +1.871","Annotations":"(S)-b-amino-isobutyric acid [ C4 H9 N O2, overall=87.63, db=87.63, Lipid ID=LMFA01100050, KEGG ID=C03284, METLIN ID=45884 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-b-amino-isobutyric acid +1.871","Ionization mode":"+","Mass":"103.0635","Retention Time":"1.871","Score":"87.63","KEGG ID":"C03284","MS1 Composite Spectrum":"(104.0708, 71027.8)(105.074, 3504.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01100050"},{"Metabolite":"(S)-beta-Methylindolepyruvate","Annotations":"(S)-beta-Methylindolepyruvate [ C12 H11 N O3, overall=83.30, db=83.30, KEGG ID=C03914, METLIN ID=66077 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-beta-Methylindolepyruvate","Ionization mode":"+","Mass":"217.0744","Retention Time":"5.5965004","Score":"83.3","KEGG ID":"C03914","MS1 Composite Spectrum":"(218.0817, 4885.78)(219.0853, 791.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-Alanyl-L-arginine +7.9485","Annotations":"?-Alanyl-L-arginine [ C9 H19 N5 O3, overall=45.11, db=45.11, CAS ID=, KEGG ID=C05340, METLIN ID=63571 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Alanyl-L-arginine +7.9485","Ionization mode":"+","Mass":"245.1459","Retention Time":"7.9485","Score":"45.11","KEGG ID":"C05340","MS1 Composite Spectrum":"(246.1532, 3643.78)(247.1575, 796.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"?-Hexalactone +1.392","Annotations":"?-Hexalactone [ C6 H10 O2, overall=43.98, db=43.98, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone +1.392","Ionization mode":"+","Mass":"114.0681","Retention Time":"1.392","Score":"43.98","KEGG ID":"","MS1 Composite Spectrum":"(115.0761, 2029.72)(246.1695, 1734.47)(229.1456, 867.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"2","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"?-Mangostin","Annotations":"?-Mangostin [ C24 H26 O6, overall=54.36, db=54.36, CAS ID=6147-11-1, KEGG ID=C10080, METLIN ID=44383 ]","CAS Number":"11/1/6147","ChEBI ID":"","Compound Name":"?-Mangostin","Ionization mode":"+","Mass":"427.2026","Retention Time":"1.4909999","Score":"54.36","KEGG ID":"C10080","MS1 Composite Spectrum":"(428.2098, 4453.57)(429.2129, 1557.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H26 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1(3)-glyceryl-PGH2","Annotations":"1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=43.67, db=43.67, Lipid ID=LMFA03010190, METLIN ID=36237 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1(3)-glyceryl-PGH2","Ionization mode":"+","Mass":"426.2605","Retention Time":"1.5799999","Score":"43.67","KEGG ID":"","MS1 Composite Spectrum":"(427.2678, 2541.83)(428.2697, 1082.24)(429.2651, 674.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O7","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010190"},{"Metabolite":"1-(3-Aminopropyl)-4-aminobutanal +6.0804996","Annotations":"1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=77.51, db=77.51, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(3-Aminopropyl)-4-aminobutanal +6.0804996","Ionization mode":"+","Mass":"144.1261","Retention Time":"6.0804996","Score":"77.51","KEGG ID":"","MS1 Composite Spectrum":"(167.1145, 1164.74)(145.1334, 55410.99)(146.1431, 4742.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O","Frequency":"2","HMP ID":"HMDB12135","LMP ID":""},{"Metabolite":"1,2-Epoxypropane +1.1515","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 +1.1515","Ionization mode":"+","Mass":"58.042","Retention Time":"1.1515","Score":"47.59","KEGG ID":"C15508","MS1 Composite Spectrum":"(59.0492, 1580.63)(117.0911, 1269.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10,11-Dihydro-10,11-dihydroxyprotriptyline","Annotations":"10,11-Dihydro-10,11-dihydroxyprotriptyline [ C19 H23 N O2, overall=55.59, db=55.59, 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":"297.171","Retention Time":"1.54","Score":"55.59","KEGG ID":"","MS1 Composite Spectrum":"(298.1733, 1013.18)(595.349, 1758.59)(596.3554, 1135.75)(597.3635, 2056.22)(598.3687, 753.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1026.5558@1.0764999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1026.5558@1.0764999","Ionization mode":"+","Mass":"1026.5558","Retention Time":"1.0764999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1027.5631, 1689.54)(1028.5665, 1649.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1035.5602@1.166","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1035.5602@1.166","Ionization mode":"+","Mass":"1035.5602","Retention Time":"1.166","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1036.5674, 3391.05)(1037.5715, 2132.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1041.7926@5.7085","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1041.7926@5.7085","Ionization mode":"+","Mass":"1041.7926","Retention Time":"5.7085","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1042.7998, 7075.67)(1043.8033, 1065.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1048.8019@5.6940002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1048.8019@5.6940002","Ionization mode":"+","Mass":"1048.8019","Retention Time":"5.6940002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1049.8082, 2208.29)(1050.8083, 680.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1058.2583@1.01","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1058.2583@1.01","Ionization mode":"+","Mass":"1058.2583","Retention Time":"1.01","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1059.2659, 2663.55)(1060.2611, 1815.62)(1061.26, 1160.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1063.0277@13.421","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1063.0277@13.421","Ionization mode":"+","Mass":"1063.0277","Retention Time":"13.421","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1064.0348, 1332.86)(1065.0352, 1057.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1076.2946@1.0074999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1076.2946@1.0074999","Ionization mode":"+","Mass":"1076.2946","Retention Time":"1.0074999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1077.3018, 4265.54)(1078.3011, 1992.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"109.0011@7.402","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"109.0011@7.402","Ionization mode":"+","Mass":"109.0011","Retention Time":"7.402","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(110.0084, 4332.4)(111.0101, 689.02)(112.0066, 1409.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-Carboxy-13-deoxycarminomycin","Annotations":"10-Carboxy-13-deoxycarminomycin [ C27 H29 N O11, overall=90.14, db=90.14, CAS ID=97583-07-8, KEGG ID=C12427, METLIN ID=63791 ]","CAS Number":"97583-07-8","ChEBI ID":"","Compound Name":"10-Carboxy-13-deoxycarminomycin","Ionization mode":"+","Mass":"565.158","Retention Time":"1.004","Score":"90.14","KEGG ID":"C12427","MS1 Composite Spectrum":"(566.1642, 5708.04)(567.1667, 1658.54)(568.168, 699.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 N O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-Desacetyltaxuyunnanin C","Annotations":"10-Desacetyltaxuyunnanin C [ C26 H38 O7, overall=87.84, db=87.84, KEGG ID=C15538, METLIN ID=70959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Desacetyltaxuyunnanin C","Ionization mode":"+","Mass":"462.2623","Retention Time":"1.5785","Score":"87.84","KEGG ID":"C15538","MS1 Composite Spectrum":"(463.2696, 3112.36)(464.2727, 973.21)(465.2826, 267.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.286","Annotations":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=44.03, db=44.03, Lipid ID=LMFA01030787, METLIN ID=45792 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.286","Ionization mode":"+","Mass":"212.1416","Retention Time":"1.286","Score":"44.03","KEGG ID":"","MS1 Composite Spectrum":"(213.1483, 1162.54)(442.3168, 1086.04)(425.2904, 2244.1)(426.2893, 1648.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030787"},{"Metabolite":"10-Hydroxymorroniside +6.0585003","Annotations":"10-Hydroxymorroniside [ C17 H26 O12, overall=60.90, db=60.90, KEGG ID=C11660, METLIN ID=69148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Hydroxymorroniside +6.0585003","Ionization mode":"+","Mass":"422.1392","Retention Time":"6.0585003","Score":"60.9","KEGG ID":"C11660","MS1 Composite Spectrum":"(423.1465, 5213.64)(424.1543, 955.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1116.7866@5.689","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1116.7866@5.689","Ionization mode":"+","Mass":"1116.7866","Retention Time":"5.689","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1117.7938, 2195.05)(1118.7959, 704.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1153.5898@1.024","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1153.5898@1.024","Ionization mode":"+","Mass":"1153.5898","Retention Time":"1.024","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1154.597, 3210.85)(1155.6018, 2677.95)(1156.6038, 1357.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1191.7826@5.69","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1191.7826@5.69","Ionization mode":"+","Mass":"1191.7826","Retention Time":"5.69","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1192.7906, 1927.28)(1193.7928, 752.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"11-beta-hydroxyandrosterone-3-glucuronide","Annotations":"11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=75.75, db=75.75, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-beta-hydroxyandrosterone-3-glucuronide","Ionization mode":"+","Mass":"482.2508","Retention Time":"2.8795","Score":"75.75","KEGG ID":"C03033","MS1 Composite Spectrum":"(505.2397, 1278.41)(483.2581, 2858.91)(484.263, 874.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O9","Frequency":"2","HMP ID":"HMDB10351","LMP ID":""},{"Metabolite":"11H-Benz[bc]aceanthrylene","Annotations":"11H-Benz[bc]aceanthrylene [ C19 H12, overall=90.83, db=90.83, CAS ID=202-94-8, KEGG ID=C19335, METLIN ID=73041 ]","CAS Number":"202-94-8","ChEBI ID":"","Compound Name":"11H-Benz[bc]aceanthrylene","Ionization mode":"+","Mass":"262.0747","Retention Time":"1.1105","Score":"90.83","KEGG ID":"C19335","MS1 Composite Spectrum":"(263.082, 82093.17)(264.0852, 15144.49)(265.0991, 2211.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3325","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=70.05, db=70.05, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3325","Ionization mode":"+","Mass":"328.2251","Retention Time":"1.3325","Score":"70.05","KEGG ID":"","MS1 Composite Spectrum":"(351.215, 1975.97)(329.2321, 5733.72)(330.2381, 1540.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3794999","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=57.80, db=57.80, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3794999","Ionization mode":"+","Mass":"328.2252","Retention Time":"1.3794999","Score":"57.8","KEGG ID":"","MS1 Composite Spectrum":"(329.2323, 7195.2)(330.2387, 2375.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.6285","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=48.99, db=48.99, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.6285","Ionization mode":"+","Mass":"328.2246","Retention Time":"1.6285","Score":"48.99","KEGG ID":"","MS1 Composite Spectrum":"(329.2318, 3155.65)(330.2433, 1057.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"11-Methyl-9Z,12-tridecadienyl acetate +1.222","Annotations":"11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=38.80, db=38.80, Lipid ID=LMFA05000328, METLIN ID=46279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Methyl-9Z,12-tridecadienyl acetate +1.222","Ionization mode":"+","Mass":"269.2353","Retention Time":"1.222","Score":"38.8","KEGG ID":"","MS1 Composite Spectrum":"(270.2426, 2882.65)(271.2411, 1493.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000328"},{"Metabolite":"11Z-Eicosenal +6.7185","Annotations":"11Z-Eicosenal [ C20 H38 O, overall=74.31, db=74.31, Lipid ID=LMFA06000248, METLIN ID=46533 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11Z-Eicosenal +6.7185","Ionization mode":"+","Mass":"316.2728","Retention Time":"6.7185","Score":"74.31","KEGG ID":"","MS1 Composite Spectrum":"(317.2795, 4883.37)(318.2839, 1022.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA06000248"},{"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=56.86, db=56.86, 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":"350.2808","Retention Time":"1.1105","Score":"56.86","KEGG ID":"","MS1 Composite Spectrum":"(351.2893, 2218.59)(352.2802, 1221.32)(368.3147, 2705.16)(369.3168, 1066.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01150002"},{"Metabolite":"1203.3054@1.063","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1203.3054@1.063","Ionization mode":"+","Mass":"1203.3054","Retention Time":"1.063","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1204.3126, 2083.85)(1205.3138, 2665.29)(1206.3127, 2145.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1209.6162@1.021","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1209.6162@1.021","Ionization mode":"+","Mass":"1209.6162","Retention Time":"1.021","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1210.6235, 1854.69)(1211.627, 1710.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1221.8387@0.999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1221.8387@0.999","Ionization mode":"+","Mass":"1221.8387","Retention Time":"0.999","Score":"","KEGG ID":"","MS1 Composite 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894.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1493.7573@1.01","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1493.7573@1.01","Ionization mode":"+","Mass":"1493.7573","Retention Time":"1.01","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1494.7646, 5412.64)(1495.7682, 5358.13)(1496.7701, 3011.43)(1497.7701, 948.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"15(S)-Latanoprost","Annotations":"15(S)-Latanoprost [ C26 H40 O5, overall=58.28, db=58.28, CAS ID=145773-22-4, METLIN ID=45714 ]","CAS Number":"145773-22-4","ChEBI ID":"","Compound Name":"15(S)-Latanoprost","Ionization mode":"+","Mass":"432.2865","Retention Time":"1.332","Score":"58.28","KEGG ID":"","MS1 Composite Spectrum":"(433.2938, 2785.18)(434.2921, 899.1)(450.3208, 960.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"15-octadecene-9,11,13-triynoic acid","Annotations":"15-octadecene-9,11,13-triynoic acid [ C15 H18 O2, overall=67.08, db=67.08, METLIN ID=35213 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-octadecene-9,11,13-triynoic acid","Ionization mode":"+","Mass":"252.112","Retention Time":"2.802","Score":"67.08","KEGG ID":"","MS1 Composite Spectrum":"(253.1192, 3821.03)(254.1212, 955.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"15-octadecene-9,11,13-triynoic acid +1.3425","Annotations":"15-octadecene-9,11,13-triynoic acid [ C15 H18 O2, overall=38.23, db=38.23, METLIN ID=35213 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-octadecene-9,11,13-triynoic acid +1.3425","Ionization mode":"+","Mass":"230.1312","Retention Time":"1.3425","Score":"38.23","KEGG ID":"","MS1 Composite Spectrum":"(231.1384, 5032.32)(232.1492, 1553.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1653.6783@5.6965","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1653.6783@5.6965","Ionization mode":"+","Mass":"1653.6783","Retention Time":"5.6965","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1654.6855, 1279.56)(1655.6871, 725.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"16-Feruloyloxypalmitate","Annotations":"16-Feruloyloxypalmitate [ C26 H40 O6, overall=69.53, db=69.53, KEGG ID=C18217, METLIN ID=72077 ]","CAS Number":"","ChEBI ID":"","Compound Name":"16-Feruloyloxypalmitate","Ionization mode":"+","Mass":"448.2824","Retention Time":"1.5799999","Score":"69.53","KEGG ID":"C18217","MS1 Composite Spectrum":"(449.2897, 7016.56)(450.2933, 2848.12)(451.3009, 1444.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"16-Feruloyloxypalmitate +1.3405","Annotations":"16-Feruloyloxypalmitate [ C26 H40 O6, overall=63.31, db=63.31, KEGG ID=C18217, METLIN ID=72077 ]","CAS Number":"","ChEBI ID":"","Compound Name":"16-Feruloyloxypalmitate +1.3405","Ionization mode":"+","Mass":"448.2822","Retention Time":"1.3405","Score":"63.31","KEGG ID":"C18217","MS1 Composite Spectrum":"(449.2895, 2529.11)(450.2952, 1025.8)(466.3131, 925.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"16-fluoro-hexadecanoic acid","Annotations":"16-fluoro-hexadecanoic acid [ C16 H31 F O2, overall=51.72, db=51.72, KEGG ID=C13948, METLIN ID=35910 ]","CAS Number":"","ChEBI ID":"","Compound Name":"16-fluoro-hexadecanoic acid","Ionization mode":"+","Mass":"274.232","Retention Time":"1.0805","Score":"51.72","KEGG ID":"C13948","MS1 Composite Spectrum":"(275.2393, 2839.4)(276.2378, 1073.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 F O2","Frequency":"2","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=71.76, db=71.76, KEGG ID=C14911, METLIN ID=70413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Hydroxy-2-oxa-5alpha-androstan-3-one","Ionization mode":"+","Mass":"292.2039","Retention Time":"1.3794999","Score":"71.76","KEGG ID":"C14911","MS1 Composite Spectrum":"(293.2111, 9907.22)(294.2149, 2917.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate","Annotations":"17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate [ C24 H34 O4 S, overall=82.89, db=82.89, KEGG ID=C15180, METLIN ID=70670 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate","Ionization mode":"+","Mass":"418.2205","Retention Time":"1.2385","Score":"82.89","KEGG ID":"C15180","MS1 Composite Spectrum":"(441.2094, 3303.59)(442.2121, 955.85)(419.2287, 2411.76)(436.2542, 10287.19)(437.2576, 3075.31)(438.2557, 966.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"17beta-Methylestra-1,3,5(10)-trien-3-ol +4.5179996","Annotations":"17beta-Methylestra-1,3,5(10)-trien-3-ol [ C19 H26 O, overall=78.15, db=78.15, KEGG ID=C15020, METLIN ID=70515 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Methylestra-1,3,5(10)-trien-3-ol +4.5179996","Ionization mode":"+","Mass":"292.1788","Retention Time":"4.5179996","Score":"78.15","KEGG ID":"C15020","MS1 Composite Spectrum":"(293.1865, 3915.92)(294.1928, 812.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide +2.4515","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=75.81, db=75.81, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide +2.4515","Ionization mode":"+","Mass":"501.2934","Retention Time":"2.4515","Score":"75.81","KEGG ID":"","MS1 Composite Spectrum":"(502.3007, 6086.29)(503.3043, 1973.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"2","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-phenyl trinor PGF2? cyclohexyl amide","Annotations":"17-phenyl trinor PGF2? cyclohexyl amide [ C29 H43 N O4, overall=58.74, db=58.74, METLIN ID=64899 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenyl trinor PGF2? cyclohexyl amide","Ionization mode":"+","Mass":"469.3216","Retention Time":"1.8375","Score":"58.74","KEGG ID":"","MS1 Composite Spectrum":"(470.3289, 4331.08)(471.3334, 1664.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H43 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"189.1354@4.7945004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"189.1354@4.7945004","Ionization mode":"+","Mass":"189.1354","Retention Time":"4.7945004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(190.1431, 3314.11)(191.1518, 33.67)(192.1405, 1834.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"199.989@6.9495","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"199.989@6.9495","Ionization mode":"+","Mass":"199.989","Retention Time":"6.9495","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(200.9963, 3232.4)(201.9967, 1074.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"19-Oxo-9-cis-retinoic acid","Annotations":"19-Oxo-9-cis-retinoic acid [ C20 H26 O3, overall=59.78, db=59.78, Lipid ID=LMPR01090031, METLIN ID=41522 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-Oxo-9-cis-retinoic acid","Ionization mode":"+","Mass":"314.188","Retention Time":"1.1489999","Score":"59.78","KEGG ID":"","MS1 Composite Spectrum":"(337.1748, 2755.29)(315.1952, 2799.77)(316.1966, 1004.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O3","Frequency":"2","HMP ID":"","LMP ID":"LMPR01090031"},{"Metabolite":"1a,1b-dihomo-PGE1 +1.338","Annotations":"1a,1b-dihomo-PGE1 [ C22 H38 O5, overall=69.61, db=69.61, Lipid ID=LMFA03010108, METLIN ID=36171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1a,1b-dihomo-PGE1 +1.338","Ionization mode":"+","Mass":"399.2977","Retention Time":"1.338","Score":"69.61","KEGG ID":"","MS1 Composite Spectrum":"(400.305, 3049.57)(401.3069, 977.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010108"},{"Metabolite":"1-amino-3,3-diethoxypropane","Annotations":"1-amino-3,3-diethoxypropane [ C7 H17 N O2, overall=85.87, db=85.87, METLIN ID=85016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-amino-3,3-diethoxypropane","Ionization mode":"+","Mass":"147.1256","Retention Time":"6.0284996","Score":"85.87","KEGG ID":"","MS1 Composite Spectrum":"(148.1328, 12223.66)(149.1365, 1159.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +8.2985","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=72.21, db=72.21, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +8.2985","Ionization mode":"+","Mass":"143.0949","Retention Time":"8.2985","Score":"72.21","KEGG ID":"","MS1 Composite Spectrum":"(144.1022, 6981.93)(145.1049, 1133.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"2","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Fluorocyclohexadiene-cis,cis-1,2-diol","Annotations":"1-Fluorocyclohexadiene-cis,cis-1,2-diol [ C6 H7 F O2, overall=54.98, db=54.98, KEGG ID=C16484, METLIN ID=71225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Fluorocyclohexadiene-cis,cis-1,2-diol","Ionization mode":"+","Mass":"147.0689","Retention Time":"1.2925","Score":"54.98","KEGG ID":"C16484","MS1 Composite Spectrum":"(148.0762, 7014.86)(149.0853, 1343.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 F O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Hexadecylamine +3.8715","Annotations":"1-Hexadecylamine [ C16 H35 N, overall=94.89, db=94.89, CAS ID=143-27-1, METLIN ID=4110 ]","CAS Number":"143-27-1","ChEBI ID":"","Compound Name":"1-Hexadecylamine +3.8715","Ionization mode":"+","Mass":"241.2773","Retention Time":"3.8715","Score":"94.89","KEGG ID":"","MS1 Composite Spectrum":"(242.2845, 41632.56)(243.2881, 9430.39)(244.2914, 768.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H35 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide","Annotations":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide [ C12 H15 N O, overall=75.94, db=75.94, KEGG ID=C04731, METLIN ID=66251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide","Ionization mode":"+","Mass":"211.0957","Retention Time":"7.1365004","Score":"75.94","KEGG ID":"C04731","MS1 Composite Spectrum":"(212.103, 6592.05)(213.1148, 826.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.196","Annotations":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide [ C12 H15 N O, overall=63.45, db=63.45, KEGG ID=C04731, METLIN ID=66251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.196","Ionization mode":"+","Mass":"211.0968","Retention Time":"4.196","Score":"63.45","KEGG ID":"C04731","MS1 Composite Spectrum":"(212.1033, 3593.28)(213.1087, 799.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O","Frequency":"2","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=50.54, db=50.54, METLIN ID=62997 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol","Ionization mode":"+","Mass":"600.315","Retention Time":"1.903","Score":"50.54","KEGG ID":"","MS1 Composite Spectrum":"(601.3223, 3535.94)(602.3307, 1390.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 N4 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.251","Annotations":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol [ C29 H46 N4 O8, overall=84.14, db=84.14, METLIN ID=62997 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.251","Ionization mode":"+","Mass":"600.3156","Retention Time":"3.251","Score":"84.14","KEGG ID":"","MS1 Composite Spectrum":"(601.3229, 8900.84)(602.3275, 3120.39)(603.3324, 750.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 N4 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.8775","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=84.77, db=84.77, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.8775","Ionization mode":"+","Mass":"207.0538","Retention Time":"1.8775","Score":"84.77","KEGG ID":"C14801","MS1 Composite Spectrum":"(230.0427, 4065.54)(437.0933, 910.21)(208.0611, 29827.94)(209.0644, 3685.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Octadecanamine +3.8815","Annotations":"1-Octadecanamine [ C18 H39 N, overall=58.19, db=58.19, CAS ID=124-30-1, METLIN ID=24042 ]","CAS Number":"124-30-1","ChEBI ID":"","Compound Name":"1-Octadecanamine +3.8815","Ionization mode":"+","Mass":"269.308","Retention Time":"3.8815","Score":"58.19","KEGG ID":"","MS1 Composite Spectrum":"(270.3153, 3106.95)(271.3196, 1587.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(5'-Methylthio)pentylmalic acid","Annotations":"2-(5'-Methylthio)pentylmalic acid [ C10 H18 O5 S, overall=46.04, db=46.04, CAS ID=, KEGG ID=C17222, METLIN ID=64501 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(5'-Methylthio)pentylmalic acid","Ionization mode":"+","Mass":"267.113","Retention Time":"1.706","Score":"46.04","KEGG ID":"C17222","MS1 Composite Spectrum":"(268.1203, 3011.22)(269.1302, 1248.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(beta-D-Glucosyl)-sn-glycerol","Annotations":"2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=46.57, db=46.57, KEGG ID=C11546, METLIN ID=69092 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(beta-D-Glucosyl)-sn-glycerol","Ionization mode":"+","Mass":"254.1008","Retention Time":"3.264","Score":"46.57","KEGG ID":"C11546","MS1 Composite Spectrum":"(277.0899, 5586.14)(255.1094, 1244.96)(272.1346, 1778.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid +2.368","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=47.19, db=47.19, CAS ID=4432-31-9, METLIN ID=44696 ]","CAS Number":"4432-31-9","ChEBI ID":"","Compound Name":"2-(N-morpholino)ethanesulfonic acid +2.368","Ionization mode":"+","Mass":"195.0563","Retention Time":"2.368","Score":"47.19","KEGG ID":"","MS1 Composite Spectrum":"(196.0641, 7643.21)(213.0901, 1121.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,3-Triphenylacrylonitrile","Annotations":"2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=78.27, db=78.27, 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":"149.0734","Retention Time":"7.7005","Score":"78.27","KEGG ID":"C14599","MS1 Composite Spectrum":"(150.0809, 485604.38)(151.0804, 29619.43)(152.0788, 1090.65)(299.1539, 1910013.6)(300.1569, 294789.78)(301.1525, 88044.11)(302.1537, 13827.58)(303.1564, 1386.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,3-Triphenylacrylonitrile +8.0605","Annotations":"2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=76.12, db=76.12, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ]","CAS Number":"6304-33-2","ChEBI ID":"","Compound Name":"2,3,3-Triphenylacrylonitrile +8.0605","Ionization mode":"+","Mass":"149.0733","Retention Time":"8.0605","Score":"76.12","KEGG ID":"C14599","MS1 Composite Spectrum":"(150.0808, 82889.3)(151.0813, 5780.44)(299.1538, 169638.55)(300.1567, 25837.67)(301.1527, 8982.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dihydroxynaphthalene","Annotations":"2,3-Dihydroxynaphthalene [ C10 H8 O2, overall=84.91, db=84.91, 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":"177.0791","Retention Time":"7.219","Score":"84.91","KEGG ID":"C16213","MS1 Composite Spectrum":"(178.0864, 8496.95)(179.0902, 1162.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 +1.2349999","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=76.98, db=76.98, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 +1.2349999","Ionization mode":"+","Mass":"361.2464","Retention Time":"1.2349999","Score":"76.98","KEGG ID":"","MS1 Composite Spectrum":"(362.2537, 7103.91)(363.2552, 1742.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 +1.2355","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=79.47, db=79.47, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 +1.2355","Ionization mode":"+","Mass":"344.2204","Retention Time":"1.2355","Score":"79.47","KEGG ID":"","MS1 Composite Spectrum":"(367.2095, 2805.69)(368.2127, 803.99)(345.2285, 2311.78)(346.2267, 809.8)(362.254, 7520.44)(363.2554, 1713.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 +1.391","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=84.14, db=84.14, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 +1.391","Ionization mode":"+","Mass":"344.2201","Retention Time":"1.391","Score":"84.14","KEGG ID":"","MS1 Composite Spectrum":"(367.2094, 24564.61)(368.2126, 5229.58)(345.2274, 63524.34)(346.2308, 13421.54)(362.254, 15049.38)(363.2564, 3688.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dinor-6-keto-prostaglandin F1 a","Annotations":"2,3-Dinor-6-keto-prostaglandin F1 a [ C18 H30 O6, overall=67.26, db=67.26, METLIN ID=58112, HMP ID=HMDB02277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Dinor-6-keto-prostaglandin F1 a","Ionization mode":"+","Mass":"342.2056","Retention Time":"1.2535","Score":"67.26","KEGG ID":"","MS1 Composite Spectrum":"(365.1948, 1242.48)(343.2127, 1180.16)(360.239, 2301.88)(361.2408, 697.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"2","HMP ID":"HMDB02277","LMP ID":""},{"Metabolite":"2,3-Diphenyl-1-indanone","Annotations":"2,3-Diphenyl-1-indanone [ C21 H14 O, overall=78.60, db=78.60, CAS ID=1801-42-9, KEGG ID=C14657, METLIN ID=70239 ]","CAS Number":"1801-42-9","ChEBI ID":"","Compound Name":"2,3-Diphenyl-1-indanone","Ionization mode":"+","Mass":"299.1302","Retention Time":"6.9049997","Score":"78.6","KEGG ID":"C14657","MS1 Composite Spectrum":"(300.1375, 22694.04)(301.1408, 4078.23)(302.1369, 1422.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H14 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Dichlorophenoxybutyric Acid, Methyl Ester","Annotations":"2,4-Dichlorophenoxybutyric Acid, Methyl Ester [ C11 H12 Cl2 O3, overall=50.07, db=50.07, METLIN ID=44555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Dichlorophenoxybutyric Acid, Methyl Ester","Ionization mode":"+","Mass":"279.0416","Retention Time":"0.79050004","Score":"50.07","KEGG ID":"","MS1 Composite Spectrum":"(280.0488, 11126.85)(281.0539, 1175.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 Cl2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"213.1232@6.6795","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"213.1232@6.6795","Ionization mode":"+","Mass":"213.1232","Retention Time":"6.6795","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(214.1305, 10290.73)(215.1388, 4866.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"234.1844@8.5475","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"234.1844@8.5475","Ionization mode":"+","Mass":"234.1844","Retention Time":"8.5475","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(235.1917, 2179.82)(236.1947, 725.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide +1.479","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=55.69, db=55.69, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide +1.479","Ionization mode":"+","Mass":"496.3391","Retention Time":"1.479","Score":"55.69","KEGG ID":"C19874","MS1 Composite Spectrum":"(519.3282, 873.39)(497.3471, 1860.26)(498.3478, 906.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-14,16-dimethyloctadecan-3-ol +1.1455","Annotations":"2-amino-14,16-dimethyloctadecan-3-ol [ C20 H43 N O, overall=76.32, db=76.32, Lipid ID=LMSP01080031, METLIN ID=53931 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-14,16-dimethyloctadecan-3-ol +1.1455","Ionization mode":"+","Mass":"335.3154","Retention Time":"1.1455","Score":"76.32","KEGG ID":"","MS1 Composite Spectrum":"(336.3227, 10650.88)(337.3257, 2957.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H43 N O","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080031"},{"Metabolite":"2-Amino-2-methyl-1-propanol +5.7185","Annotations":"2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=81.42, db=81.42, CAS ID=124-68-5, METLIN ID=4136 ]","CAS Number":"124-68-5","ChEBI ID":"","Compound Name":"2-Amino-2-methyl-1-propanol +5.7185","Ionization mode":"+","Mass":"89.0841","Retention Time":"5.7185","Score":"81.42","KEGG ID":"","MS1 Composite Spectrum":"(90.0913, 33315.76)(91.0949, 2964.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3-methyl-9H-pyrido[2,3-b]indole","Annotations":"2-Amino-3-methyl-9H-pyrido[2,3-b]indole [ C12 H11 N3, overall=71.40, db=71.40, CAS ID=68006-83-7, KEGG ID=C19253, METLIN ID=72973 ]","CAS Number":"68006-83-7","ChEBI ID":"","Compound Name":"2-Amino-3-methyl-9H-pyrido[2,3-b]indole","Ionization mode":"+","Mass":"214.1206","Retention Time":"1.3855","Score":"71.4","KEGG ID":"C19253","MS1 Composite Spectrum":"(215.1278, 3927.27)(216.1294, 727.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone +2.058","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=71.72, db=71.72, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone +2.058","Ionization mode":"+","Mass":"182.1061","Retention Time":"2.058","Score":"71.72","KEGG ID":"","MS1 Composite Spectrum":"(183.1133, 8410.12)(184.1157, 1594.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-glyceryl-PGF2?","Annotations":"2-glyceryl-PGF2? [ C23 H40 O7, overall=68.68, db=68.68, Lipid ID=LMFA03010182, METLIN ID=36229 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-glyceryl-PGF2?","Ionization mode":"+","Mass":"445.303","Retention Time":"6.696","Score":"68.68","KEGG ID":"","MS1 Composite Spectrum":"(446.3103, 3688.27)(447.314, 1308.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O7","Frequency":"2","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=70.17, db=70.17, 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":"269.0905","Retention Time":"1.73","Score":"70.17","KEGG ID":"","MS1 Composite Spectrum":"(270.0978, 6173.58)(271.0999, 1375.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- +6.837","Annotations":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- [ C12 H12 O6, overall=56.97, db=56.97, 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- +6.837","Ionization mode":"+","Mass":"269.0901","Retention Time":"6.837","Score":"56.97","KEGG ID":"","MS1 Composite Spectrum":"(270.0974, 4268.33)(271.1042, 1049.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- +7.1365004","Annotations":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- [ C12 H12 O6, overall=84.43, db=84.43, 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- +7.1365004","Ionization mode":"+","Mass":"269.09","Retention Time":"7.1365004","Score":"84.43","KEGG ID":"","MS1 Composite Spectrum":"(270.0973, 4445.87)(271.101, 706.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hexylglycerol","Annotations":"2-Hexylglycerol [ C9 H20 O3, overall=82.35, db=82.35, Lipid ID=LMGL01020029, METLIN ID=46622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hexylglycerol","Ionization mode":"+","Mass":"176.1414","Retention Time":"1.178","Score":"82.35","KEGG ID":"","MS1 Composite Spectrum":"(199.1319, 1296.7)(177.1486, 21158.22)(178.153, 2438.93)(179.1431, 1123.93)(194.1752, 1670.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 O3","Frequency":"2","HMP ID":"","LMP ID":"LMGL01020029"},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +1.5135","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=68.07, db=68.07, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +1.5135","Ionization mode":"+","Mass":"388.1165","Retention Time":"1.5135","Score":"68.07","KEGG ID":"","MS1 Composite Spectrum":"(389.1237, 2361.16)(390.126, 764.34)(406.1489, 2164.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.1165","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=79.68, db=79.68, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.1165","Ionization mode":"+","Mass":"405.1422","Retention Time":"2.1165","Score":"79.68","KEGG ID":"","MS1 Composite Spectrum":"(406.1495, 3172.9)(407.1525, 827.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.598","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=47.46, db=47.46, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.598","Ionization mode":"+","Mass":"388.1159","Retention Time":"2.598","Score":"47.46","KEGG ID":"","MS1 Composite Spectrum":"(389.1227, 1276.95)(406.1494, 2044.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-hydroxy-heptadecanoic acid","Annotations":"2-hydroxy-heptadecanoic acid [ C17 H34 O3, overall=43.98, db=43.98, Lipid ID=LMFA01050052, METLIN ID=74499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-hydroxy-heptadecanoic acid","Ionization mode":"+","Mass":"286.2497","Retention Time":"1.118","Score":"43.98","KEGG ID":"","MS1 Composite Spectrum":"(309.239, 1665.7)(287.2586, 1443.24)(304.285, 808.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050052"},{"Metabolite":"2-Methoxyestradiol-17? 3-sulfate","Annotations":"2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, overall=26.15, db=26.15, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Methoxyestradiol-17? 3-sulfate","Ionization mode":"+","Mass":"382.1479","Retention Time":"6.557","Score":"26.15","KEGG ID":"C08359","MS1 Composite Spectrum":"(383.1556, 1145.57)(765.3005, 1592.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05020007"},{"Metabolite":"2-methylbutanal oxime +8.576","Annotations":"2-methylbutanal oxime [ C5 H11 N O, overall=75.08, db=75.08, KEGG ID=C19491, METLIN ID=73185 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylbutanal oxime +8.576","Ionization mode":"+","Mass":"101.0852","Retention Time":"8.576","Score":"75.08","KEGG ID":"C19491","MS1 Composite Spectrum":"(102.0913, 14128.14)(103.0878, 2186.92)(119.1193, 58945.99)(120.1223, 4084.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Naphthylalanine","Annotations":"2-Naphthylalanine [ C13 H13 N O2, overall=60.61, db=60.61, CAS ID=58438-03-2, METLIN ID=1387 ]","CAS Number":"58438-03-2","ChEBI ID":"","Compound Name":"2-Naphthylalanine","Ionization mode":"+","Mass":"215.0951","Retention Time":"5.086","Score":"60.61","KEGG ID":"","MS1 Composite Spectrum":"(216.1024, 4464.59)(217.1053, 1464.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-O-Acetylpseudolycorine","Annotations":"2-O-Acetylpseudolycorine [ C18 H21 N O5, overall=75.03, db=75.03, KEGG ID=C12237, METLIN ID=69384 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-O-Acetylpseudolycorine","Ionization mode":"+","Mass":"331.1422","Retention Time":"6.2105","Score":"75.03","KEGG ID":"C12237","MS1 Composite Spectrum":"(332.1491, 3559.0)(333.1559, 800.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-dodecanoic acid +1.188","Annotations":"2-oxo-dodecanoic acid [ C12 H22 O3, overall=51.71, db=51.71, METLIN ID=35780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-dodecanoic acid +1.188","Ionization mode":"+","Mass":"231.1845","Retention Time":"1.188","Score":"51.71","KEGG ID":"","MS1 Composite Spectrum":"(232.1918, 3936.71)(233.187, 1131.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-tetradecanoic acid +1.1325","Annotations":"2-oxo-tetradecanoic acid [ C14 H26 O3, overall=69.43, db=69.43, METLIN ID=35788 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-tetradecanoic acid +1.1325","Ionization mode":"+","Mass":"242.1881","Retention Time":"1.1325","Score":"69.43","KEGG ID":"","MS1 Composite Spectrum":"(507.3713, 1963.94)(243.1971, 2056.44)(260.2202, 601.37)(502.4097, 4754.18)(503.4117, 1767.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O3","Frequency":"2","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=57.29, db=57.29, 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":"265.179","Retention Time":"9.050501","Score":"57.29","KEGG ID":"","MS1 Composite Spectrum":"(266.1863, 3029.92)(267.1876, 1061.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-propyl-tridecanoic acid","Annotations":"2-propyl-tridecanoic acid [ C16 H32 O2, overall=40.39, db=40.39, Lipid ID=LMFA01020165, METLIN ID=73616 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-propyl-tridecanoic acid","Ionization mode":"+","Mass":"256.242","Retention Time":"1.1135","Score":"40.39","KEGG ID":"","MS1 Composite Spectrum":"(279.2314, 1350.23)(257.2489, 1463.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01020165"},{"Metabolite":"2-Pyridyl hydroxymethane sulfonic acid +1.5120001","Annotations":"2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=66.24, db=66.24, KEGG ID=C11327, METLIN ID=68992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Pyridyl hydroxymethane sulfonic acid +1.5120001","Ionization mode":"+","Mass":"189.01","Retention Time":"1.5120001","Score":"66.24","KEGG ID":"C11327","MS1 Composite Spectrum":"(211.9982, 682.37)(190.0173, 6668.05)(191.0222, 771.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyridylethanol","Annotations":"2-Pyridylethanol [ C7 H9 N O, overall=63.10, db=63.10, 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":"7.7015","Score":"63.1","KEGG ID":"","MS1 Composite Spectrum":"(124.0755, 7482.61)(125.076, 1204.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +1.8225","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=87.64, db=87.64, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +1.8225","Ionization mode":"+","Mass":"145.1102","Retention Time":"1.8225","Score":"87.64","KEGG ID":"","MS1 Composite Spectrum":"(146.1176, 9852.91)(147.1211, 775.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2R-hydroxy-pentadecanoic acid","Annotations":"2R-hydroxy-pentadecanoic acid [ C15 H30 O3, overall=45.75, db=45.75, METLIN ID=35671 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-hydroxy-pentadecanoic acid","Ionization mode":"+","Mass":"258.2196","Retention Time":"1.1435001","Score":"45.75","KEGG ID":"","MS1 Composite Spectrum":"(281.2089, 1507.93)(259.2268, 1742.88)(260.2264, 793.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H30 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-undecenal","Annotations":"2-undecenal [ C11 H20 O, overall=23.61, db=23.61, Lipid ID=LMFA06000065, METLIN ID=75343 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-undecenal","Ionization mode":"+","Mass":"168.1522","Retention Time":"1.1435","Score":"23.61","KEGG ID":"","MS1 Composite Spectrum":"(191.1431, 2670.51)(169.1579, 1082.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA06000065"},{"Metabolite":"3-(1-Carboxyvinyloxy)anthranilate","Annotations":"3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=34.77, db=34.77, KEGG ID=C19686, METLIN ID=73296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(1-Carboxyvinyloxy)anthranilate","Ionization mode":"+","Mass":"223.0498","Retention Time":"1.5395","Score":"34.77","KEGG ID":"C19686","MS1 Composite Spectrum":"(224.0574, 1164.42)(241.0835, 3119.41)(242.0919, 730.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(1-Carboxyvinyloxy)anthranilate +2.365","Annotations":"3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=84.40, db=84.40, KEGG ID=C19686, METLIN ID=73296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(1-Carboxyvinyloxy)anthranilate +2.365","Ionization mode":"+","Mass":"223.0485","Retention Time":"2.365","Score":"84.4","KEGG ID":"C19686","MS1 Composite Spectrum":"(224.0558, 8786.86)(225.0598, 1070.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +1.0705","Annotations":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=67.40, db=67.40, KEGG ID=C14915, METLIN ID=70417 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +1.0705","Ionization mode":"+","Mass":"338.2624","Retention Time":"1.0705","Score":"67.4","KEGG ID":"C14915","MS1 Composite Spectrum":"(339.2686, 4587.06)(340.2721, 1507.9)(341.2695, 892.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,5,7,2',4',5'-Hexamethoxyflavone","Annotations":"3,5,7,2',4',5'-Hexamethoxyflavone [ C21 H22 O8, overall=62.05, db=62.05, Lipid ID=LMPK12112532, METLIN ID=50947 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,5,7,2',4',5'-Hexamethoxyflavone","Ionization mode":"+","Mass":"402.1315","Retention Time":"1.1935","Score":"62.05","KEGG ID":"","MS1 Composite Spectrum":"(403.1388, 2709.53)(404.1428, 1100.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12112532"},{"Metabolite":"3,5-dichlorosalicylic acid +7.2250004","Annotations":"3,5-dichlorosalicylic acid [ C7 H4 Cl2 O3, overall=44.52, db=44.52, CAS ID=320-72-9, METLIN ID=34508 ]","CAS Number":"320-72-9","ChEBI ID":"","Compound Name":"3,5-dichlorosalicylic acid +7.2250004","Ionization mode":"+","Mass":"222.9826","Retention Time":"7.2250004","Score":"44.52","KEGG ID":"","MS1 Composite Spectrum":"(223.9898, 3336.6)(224.9909, 986.49)(225.989, 1016.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H4 Cl2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.231","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=70.41, db=70.41, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.231","Ionization mode":"+","Mass":"412.2586","Retention Time":"1.231","Score":"70.41","KEGG ID":"C11637","MS1 Composite Spectrum":"(413.2663, 6218.99)(414.2719, 2073.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.8395","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=93.70, db=93.70, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.8395","Ionization mode":"+","Mass":"390.277","Retention Time":"1.8395","Score":"93.7","KEGG ID":"C11637","MS1 Composite Spectrum":"(391.2842, 8772.77)(392.2873, 2655.01)(393.2947, 582.21)(781.5608, 785.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid","Annotations":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid [ C24 H38 O6, overall=48.95, db=48.95, METLIN ID=42845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"422.2664","Retention Time":"1.3405","Score":"48.95","KEGG ID":"","MS1 Composite Spectrum":"(445.2577, 939.11)(423.2736, 2439.25)(424.2742, 1358.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.467","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=78.27, db=78.27, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.467","Ionization mode":"+","Mass":"372.2657","Retention Time":"1.467","Score":"78.27","KEGG ID":"","MS1 Composite Spectrum":"(373.273, 3432.24)(374.276, 1033.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"303.205@1.2355","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"303.205@1.2355","Ionization mode":"+","Mass":"303.205","Retention Time":"1.2355","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(304.2128, 3723.28)(305.2152, 1628.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"303.2925@4.143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"303.2925@4.143","Ionization mode":"+","Mass":"303.2925","Retention Time":"4.143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(304.2987, 2122.52)(305.3016, 1302.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"305.2841@3.8495","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"305.2841@3.8495","Ionization mode":"+","Mass":"305.2841","Retention Time":"3.8495","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(306.2915, 1993.23)(307.2946, 793.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"353.22@1.1129999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"353.22@1.1129999","Ionization mode":"+","Mass":"353.22","Retention Time":"1.1129999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(354.229, 1864.92)(355.2227, 866.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"374.756@7.618","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"374.756@7.618","Ionization mode":"+","Mass":"374.756","Retention Time":"7.618","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(375.7635, 78668.97)(376.7657, 4417.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"378.7435@5.5284996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"378.7435@5.5284996","Ionization mode":"+","Mass":"378.7435","Retention Time":"5.5284996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(379.7508, 10589.76)(380.7522, 851.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"393.749@5.815","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"393.749@5.815","Ionization mode":"+","Mass":"393.749","Retention Time":"5.815","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(394.7563, 30856.51)(395.7592, 2323.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","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=59.44, db=59.44, 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":"513.3313","Retention Time":"1.4755001","Score":"59.44","KEGG ID":"C03033","MS1 Composite Spectrum":"(514.3385, 3114.15)(515.3457, 1103.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O8","Frequency":"2","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=41.64, db=41.64, 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":"400.2794","Retention Time":"1.3475","Score":"41.64","KEGG ID":"","MS1 Composite Spectrum":"(423.273, 1597.45)(424.2725, 751.65)(823.5492, 1001.98)(401.2881, 1213.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O6","Frequency":"2","HMP ID":"","LMP ID":"LMST04010274"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=87.97, db=87.97, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide","Ionization mode":"+","Mass":"466.2567","Retention Time":"1.8599999","Score":"87.97","KEGG ID":"","MS1 Composite Spectrum":"(489.2468, 3328.27)(490.2534, 1098.2)(467.2663, 20072.46)(468.2699, 5743.06)(469.273, 1210.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"2","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.054","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=79.59, db=79.59, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.054","Ionization mode":"+","Mass":"466.2559","Retention Time":"2.054","Score":"79.59","KEGG ID":"","MS1 Composite Spectrum":"(467.2632, 5513.39)(468.2669, 1381.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"2","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3-Amino-L-Tyrosine","Annotations":"3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=79.78, db=79.78, CAS ID=23279-22-3, METLIN ID=44711 ]","CAS Number":"23279-22-3","ChEBI ID":"","Compound Name":"3-Amino-L-Tyrosine","Ionization mode":"+","Mass":"196.0854","Retention Time":"1.7505","Score":"79.78","KEGG ID":"","MS1 Composite Spectrum":"(197.0925, 9899.65)(198.0976, 892.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O3","Frequency":"2","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=68.56, db=68.56, KEGG ID=C15251, METLIN ID=70728 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Aza-A-homocholest-4a-en-4-one","Ionization mode":"+","Mass":"399.352","Retention Time":"4.2665","Score":"68.56","KEGG ID":"C15251","MS1 Composite Spectrum":"(400.3593, 2657.71)(401.3613, 961.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H45 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deoxyestradiol","Annotations":"3-Deoxyestradiol [ C18 H24 O, overall=75.48, db=75.48, 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":"278.1633","Retention Time":"4.4735003","Score":"75.48","KEGG ID":"C14239","MS1 Composite Spectrum":"(279.1706, 5821.05)(280.1759, 1358.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deoxyvitamin D3","Annotations":"3-Deoxyvitamin D3 [ C27 H44, overall=73.37, db=73.37, Lipid ID=LMST03020618, METLIN ID=42544 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Deoxyvitamin D3","Ionization mode":"+","Mass":"368.3445","Retention Time":"0.8315","Score":"73.37","KEGG ID":"","MS1 Composite Spectrum":"(369.3518, 5154.25)(370.3551, 1965.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44","Frequency":"2","HMP ID":"","LMP ID":"LMST03020618"},{"Metabolite":"3-Guanidinopropanoate","Annotations":"3-Guanidinopropanoate [ C4 H9 N3 O2, overall=81.14, db=81.14, 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":"131.0693","Retention Time":"7.1935","Score":"81.14","KEGG ID":"C03065","MS1 Composite Spectrum":"(132.0766, 18069.25)(133.0795, 1198.52)(134.0825, 1532.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-heptenal","Annotations":"3-heptenal [ C7 H12 O, overall=0.70, db=0.70, Lipid ID=LMFA06000020, METLIN ID=36541 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-heptenal","Ionization mode":"+","Mass":"112.0911","Retention Time":"1.183","Score":"0.7","KEGG ID":"","MS1 Composite Spectrum":"(113.0972, 1162.07)(242.2149, 866.41)(225.1903, 4680.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA06000020"},{"Metabolite":"3-hexenedial +2.2870002","Annotations":"3-hexenedial [ C6 H8 O2, overall=66.05, db=66.05, Lipid ID=LMFA06000010, METLIN ID=36532 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenedial +2.2870002","Ionization mode":"+","Mass":"112.0523","Retention Time":"2.2870002","Score":"66.05","KEGG ID":"","MS1 Composite Spectrum":"(113.0596, 8630.64)(114.0651, 1250.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA06000010"},{"Metabolite":"3-Hydroxy-5-methylhex-4-enoyl-CoA","Annotations":"3-Hydroxy-5-methylhex-4-enoyl-CoA [ C28 H46 N7 O18 P3 S, overall=40.92, db=40.92, KEGG ID=C16469, METLIN ID=71210 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxy-5-methylhex-4-enoyl-CoA","Ionization mode":"+","Mass":"893.1824","Retention Time":"1.014","Score":"40.92","KEGG ID":"C16469","MS1 Composite Spectrum":"(894.1897, 2838.96)(895.1885, 2340.03)(896.1829, 2298.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 N7 O18 P3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-tetradecanedioic acid","Annotations":"3-hydroxy-tetradecanedioic acid [ C14 H26 O5, overall=65.09, db=65.09, Lipid ID=LMFA01170094, METLIN ID=74937, HMP ID=HMDB00394 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-tetradecanedioic acid","Ionization mode":"+","Mass":"291.2045","Retention Time":"6.216","Score":"65.09","KEGG ID":"","MS1 Composite Spectrum":"(292.2118, 4336.8)(293.2123, 1066.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O5","Frequency":"2","HMP ID":"HMDB00394","LMP ID":"LMFA01170094"},{"Metabolite":"3-hydroxy-tridecanoic acid","Annotations":"3-hydroxy-tridecanoic acid [ C13 H26 O3, overall=28.16, db=28.16, METLIN ID=35538 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-tridecanoic acid","Ionization mode":"+","Mass":"230.1903","Retention Time":"1.177","Score":"28.16","KEGG ID":"","MS1 Composite Spectrum":"(253.1798, 2365.25)(231.1963, 1960.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Indoleacetic Acid","Annotations":"3-Indoleacetic Acid [ C10 H9 N O2, overall=81.69, db=81.69, 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":"175.0636","Retention Time":"5.137","Score":"81.69","KEGG ID":"C00954","MS1 Composite Spectrum":"(176.0708, 9844.25)(177.0737, 1560.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O2","Frequency":"2","HMP ID":"HMDB00197","LMP ID":""},{"Metabolite":"3-Indolebutyric acid","Annotations":"3-Indolebutyric acid [ C12 H13 N O2, overall=74.54, db=74.54, 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":"225.0766","Retention Time":"1.245","Score":"74.54","KEGG ID":"C11284","MS1 Composite Spectrum":"(226.0839, 7291.17)(227.09, 654.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"2","HMP ID":"HMDB02096","LMP ID":""},{"Metabolite":"3-Methylorsellinic Acid +4.6575","Annotations":"3-Methylorsellinic Acid [ C9 H10 O4, overall=60.85, db=60.85, CAS ID=4707-46-4, METLIN ID=43818 ]","CAS Number":"4707-46-4","ChEBI ID":"","Compound Name":"3-Methylorsellinic Acid +4.6575","Ionization mode":"+","Mass":"199.0852","Retention Time":"4.6575","Score":"60.85","KEGG ID":"","MS1 Composite Spectrum":"(200.0922, 4942.64)(201.0989, 885.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-O-Methylrimiterol","Annotations":"3-O-Methylrimiterol [ C13 H19 N O3, overall=61.02, db=61.02, CAS ID=32459-45-3, METLIN ID=2336 ]","CAS Number":"32459-45-3","ChEBI ID":"","Compound Name":"3-O-Methylrimiterol","Ionization mode":"+","Mass":"259.1177","Retention Time":"7.483","Score":"61.02","KEGG ID":"","MS1 Composite Spectrum":"(260.125, 2555.48)(261.1275, 726.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"2","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=66.29, db=66.29, 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":"370.2504","Retention Time":"1.4070001","Score":"66.29","KEGG ID":"","MS1 Composite Spectrum":"(371.2576, 3024.3)(372.2606, 974.25)(373.2585, 541.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O3","Frequency":"2","HMP ID":"","LMP ID":"LMST04010333"},{"Metabolite":"3-oxo-nonanoic acid +6.1675","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=53.87, db=53.87, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +6.1675","Ionization mode":"+","Mass":"189.1366","Retention Time":"6.1675","Score":"53.87","KEGG ID":"","MS1 Composite Spectrum":"(190.1439, 2806.45)(191.1489, 866.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"2","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=79.35, db=79.35, KEGG ID=C15106, METLIN ID=70599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime","Ionization mode":"+","Mass":"375.2896","Retention Time":"1.1565","Score":"79.35","KEGG ID":"C15106","MS1 Composite Spectrum":"(376.2969, 28660.83)(377.3009, 6687.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxo-tridecanoic acid","Annotations":"3-oxo-tridecanoic acid [ C13 H24 O3, overall=42.35, db=42.35, Lipid ID=LMFA01060097, METLIN ID=74735 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-tridecanoic acid","Ionization mode":"+","Mass":"228.1733","Retention Time":"1.2695","Score":"42.35","KEGG ID":"","MS1 Composite Spectrum":"(479.3368, 1612.09)(480.3367, 821.38)(481.3339, 1625.77)(229.1799, 1517.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060097"},{"Metabolite":"3-tert-Butyl-5-methylcatechol","Annotations":"3-tert-Butyl-5-methylcatechol [ C11 H16 O2, overall=49.16, db=49.16, KEGG ID=C03929, METLIN ID=66083 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-tert-Butyl-5-methylcatechol","Ionization mode":"+","Mass":"197.1417","Retention Time":"1.4135001","Score":"49.16","KEGG ID":"C03929","MS1 Composite Spectrum":"(198.1489, 6187.06)(199.1572, 1629.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Vinylbacteriochlorophyllide d","Annotations":"3-Vinylbacteriochlorophyllide d [ C33 H32 Mg N4 O3, overall=40.89, db=40.89, CAS ID=, KEGG ID=C18157, METLIN ID=63979 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Vinylbacteriochlorophyllide d","Ionization mode":"+","Mass":"556.2368","Retention Time":"1.4805","Score":"40.89","KEGG ID":"C18157","MS1 Composite Spectrum":"(557.2437, 2043.68)(558.2451, 1296.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H32 Mg N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(1-Ethyl-2-phenylbutyl)phenol","Annotations":"4-(1-Ethyl-2-phenylbutyl)phenol [ C18 H22 O, overall=64.44, db=64.44, KEGG ID=C15082, METLIN ID=70575 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(1-Ethyl-2-phenylbutyl)phenol","Ionization mode":"+","Mass":"276.1474","Retention Time":"1.185","Score":"64.44","KEGG ID":"C15082","MS1 Composite Spectrum":"(277.1547, 3628.55)(278.1636, 914.82)(279.1608, 611.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O","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=74.20, db=74.20, 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":"275.1119","Retention Time":"7.105","Score":"74.2","KEGG ID":"","MS1 Composite Spectrum":"(276.1192, 4398.33)(277.1235, 841.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone +7.8585","Annotations":"4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone [ C10 H13 N3 O3, overall=70.82, db=70.82, 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 +7.8585","Ionization mode":"+","Mass":"223.0961","Retention Time":"7.8585","Score":"70.82","KEGG ID":"C19602","MS1 Composite Spectrum":"(224.1033, 5352.83)(225.1084, 965.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +7.8310003","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=81.76, db=81.76, 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 +7.8310003","Ionization mode":"+","Mass":"225.1115","Retention Time":"7.8310003","Score":"81.76","KEGG ID":"C19603","MS1 Composite Spectrum":"(226.1188, 4631.25)(227.1232, 662.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +8.451","Annotations":"4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=77.31, db=77.31, 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 +8.451","Ionization mode":"+","Mass":"242.1382","Retention Time":"8.451","Score":"77.31","KEGG ID":"C19603","MS1 Composite Spectrum":"(243.1453, 6380.34)(244.1495, 1111.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone","Annotations":"4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone [ C9 H11 N3 O2, overall=65.15, db=65.15, KEGG ID=C19564, METLIN ID=73233 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone","Ionization mode":"+","Mass":"210.1119","Retention Time":"7.902","Score":"65.15","KEGG ID":"C19564","MS1 Composite Spectrum":"(211.1192, 4207.8)(212.1223, 997.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4,4'-Diaminostilbene","Annotations":"4,4'-Diaminostilbene [ C14 H14 N2, overall=71.65, db=71.65, KEGG ID=C15452, METLIN ID=70918 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4'-Diaminostilbene","Ionization mode":"+","Mass":"227.1394","Retention Time":"6.368","Score":"71.65","KEGG ID":"C15452","MS1 Composite Spectrum":"(228.1476, 7863.6)(229.1515, 1475.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4,4'-Diaminostilbene +6.469","Annotations":"4,4'-Diaminostilbene [ C14 H14 N2, overall=54.87, db=54.87, KEGG ID=C15452, METLIN ID=70918 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4'-Diaminostilbene +6.469","Ionization mode":"+","Mass":"227.142","Retention Time":"6.469","Score":"54.87","KEGG ID":"C15452","MS1 Composite Spectrum":"(228.1493, 5612.25)(229.1544, 2066.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"417.7382@5.935","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"417.7382@5.935","Ionization mode":"+","Mass":"417.7382","Retention Time":"5.935","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(418.7449, 5424.67)(419.7494, 1121.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"421.3041@1.658","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"421.3041@1.658","Ionization mode":"+","Mass":"421.3041","Retention Time":"1.658","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(422.31, 1361.3)(423.314, 661.67)(424.3044, 713.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"439.3617@1.0705","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"439.3617@1.0705","Ionization mode":"+","Mass":"439.3617","Retention Time":"1.0705","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(440.369, 1369.01)(441.3726, 602.07)(442.3533, 1785.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"443.3639@1.097","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"443.3639@1.097","Ionization mode":"+","Mass":"443.3639","Retention Time":"1.097","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(444.3711, 1562.21)(445.3684, 771.1)(446.3764, 780.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"444.7825@5.965","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"444.7825@5.965","Ionization mode":"+","Mass":"444.7825","Retention Time":"5.965","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(445.7898, 7439.71)(446.7926, 865.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"451.5111@3.556","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"451.5111@3.556","Ionization mode":"+","Mass":"451.5111","Retention Time":"3.556","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(452.5183, 5684.84)(453.5221, 2321.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"453.3244@1.3334999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"453.3244@1.3334999","Ionization mode":"+","Mass":"453.3244","Retention Time":"1.3334999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(454.3335, 1740.76)(455.3347, 1259.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"467.3727@1.4300001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"467.3727@1.4300001","Ionization mode":"+","Mass":"467.3727","Retention Time":"1.4300001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(468.3791, 1956.82)(469.3732, 1821.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"480.3224@1.334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"480.3224@1.334","Ionization 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1345.57)(174.0222, 4363.77)(175.0248, 572.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Cumylphenol","Annotations":"4-Cumylphenol [ C15 H16 O, overall=63.04, db=63.04, CAS ID=599-64-4, KEGG ID=C14258, METLIN ID=69918 ]","CAS Number":"599-64-4","ChEBI ID":"","Compound Name":"4-Cumylphenol","Ionization mode":"+","Mass":"234.1016","Retention Time":"1.8455","Score":"63.04","KEGG ID":"C14258","MS1 Composite Spectrum":"(235.1088, 4573.01)(236.1107, 1252.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dimethylamino-L-phenylalanine +6.7469997","Annotations":"4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=54.93, db=54.93, KEGG ID=C18619, METLIN ID=72414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dimethylamino-L-phenylalanine +6.7469997","Ionization mode":"+","Mass":"208.1214","Retention Time":"6.7469997","Score":"54.93","KEGG ID":"C18619","MS1 Composite Spectrum":"(209.1287, 17401.08)(210.1247, 4041.01)(226.1543, 1712.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone +1.213","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=84.61, db=84.61, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone +1.213","Ionization mode":"+","Mass":"161.0479","Retention Time":"1.213","Score":"84.61","KEGG ID":"C16716","MS1 Composite Spectrum":"(162.0552, 17607.06)(163.0584, 2324.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxyminoxidil","Annotations":"4'-Hydroxyminoxidil [ C9 H15 N5 O2, overall=58.50, db=58.50, CAS ID=56828-37-6, METLIN ID=1317 ]","CAS Number":"56828-37-6","ChEBI ID":"","Compound 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ID":"","Compound Name":"4-keto pentadecanoic acid","Ionization mode":"+","Mass":"278.1882","Retention Time":"1.123","Score":"50.64","KEGG ID":"","MS1 Composite Spectrum":"(279.1954, 3753.11)(280.1917, 1397.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060047"},{"Metabolite":"4-Methoxytyramine","Annotations":"4-Methoxytyramine [ C9 H13 N O2, overall=81.37, db=81.37, 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":"167.0948","Retention Time":"2.8235","Score":"81.37","KEGG ID":"","MS1 Composite Spectrum":"(168.1022, 35480.76)(169.106, 5084.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"2","HMP ID":"HMDB12162","LMP ID":""},{"Metabolite":"4-Methyl-5-thiazoleethanol","Annotations":"4-Methyl-5-thiazoleethanol [ C6 H9 N O S, overall=79.13, db=79.13, 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":"143.0406","Retention Time":"1.4155","Score":"79.13","KEGG ID":"C04294","MS1 Composite Spectrum":"(144.0478, 26218.17)(145.051, 2197.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylaminobutyrate +6.781","Annotations":"4-Methylaminobutyrate [ C5 H11 N O2, overall=86.26, db=86.26, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ]","CAS Number":"1119-48-8","ChEBI ID":"","Compound Name":"4-Methylaminobutyrate +6.781","Ionization mode":"+","Mass":"117.0789","Retention Time":"6.781","Score":"86.26","KEGG ID":"C15987","MS1 Composite Spectrum":"(118.0861, 25143.52)(119.0891, 2002.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylhistamine","Annotations":"4-Methylhistamine [ C6 H11 N3, overall=69.24, db=69.24, 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":"125.0935","Retention Time":"5.8444996","Score":"69.24","KEGG ID":"C17929","MS1 Composite Spectrum":"(126.1008, 10947.51)(127.1037, 572.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-tert-Octylphenol +5.1075","Annotations":"4-tert-Octylphenol [ C14 H22 O, overall=97.57, db=97.57, CAS ID=140-66-9, KEGG ID=C14205, METLIN ID=69877 ]","CAS Number":"140-66-9","ChEBI ID":"","Compound Name":"4-tert-Octylphenol +5.1075","Ionization mode":"+","Mass":"223.1938","Retention Time":"5.1075","Score":"97.57","KEGG ID":"C14205","MS1 Composite Spectrum":"(224.2011, 38344.08)(225.2046, 7152.4)(226.2048, 648.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5,7,3',4',5'-Pentahydroxyflavanone","Annotations":"5,7,3',4',5'-Pentahydroxyflavanone [ C15 H12 O7, overall=99.26, db=99.26, Lipid ID=LMPK12140455, METLIN ID=52937 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,3',4',5'-Pentahydroxyflavanone","Ionization mode":"+","Mass":"304.0585","Retention Time":"1.472","Score":"99.26","KEGG ID":"","MS1 Composite Spectrum":"(327.0474, 1433.88)(305.0657, 22126.28)(306.0692, 3356.91)(307.0721, 634.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140455"},{"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=69.28, db=69.28, 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":"377.1484","Retention Time":"1.3525","Score":"69.28","KEGG ID":"","MS1 Composite Spectrum":"(378.1556, 2841.65)(379.1579, 869.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140458"},{"Metabolite":"526.6542@7.67","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"526.6542@7.67","Ionization mode":"+","Mass":"526.6542","Retention Time":"7.67","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(527.6614, 12231.33)(528.6649, 1808.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"530.8102@6.4744997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"530.8102@6.4744997","Ionization mode":"+","Mass":"530.8102","Retention Time":"6.4744997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(531.8175, 2653.62)(532.8244, 729.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"539.8249@6.5290003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"539.8249@6.5290003","Ionization mode":"+","Mass":"539.8249","Retention Time":"6.5290003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(540.832, 18956.09)(541.8348, 2306.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"541.6642@7.784","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"541.6642@7.784","Ionization mode":"+","Mass":"541.6642","Retention Time":"7.784","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(542.6713, 10812.09)(543.673, 984.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"552.8325@6.428","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"552.8325@6.428","Ionization mode":"+","Mass":"552.8325","Retention Time":"6.428","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(553.8398, 3167.82)(554.848, 663.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"570.6805@7.906","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"570.6805@7.906","Ionization mode":"+","Mass":"570.6805","Retention Time":"7.906","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(571.6875, 9016.12)(572.6903, 2187.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"575.4893@1.0825","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"575.4893@1.0825","Ionization mode":"+","Mass":"575.4893","Retention Time":"1.0825","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(576.4965, 5954.86)(577.4875, 4010.96)(578.4935, 1986.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"583.2558@1.0825","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"583.2558@1.0825","Ionization mode":"+","Mass":"583.2558","Retention Time":"1.0825","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(584.2631, 5200.72)(585.2693, 4088.12)(586.2758, 1972.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Acetamidovalerate","Annotations":"5-Acetamidovalerate [ C7 H13 N O3, overall=67.27, db=67.27, METLIN ID=62836, HMP ID=HMDB12175 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Acetamidovalerate","Ionization mode":"+","Mass":"181.0713","Retention Time":"2.9555001","Score":"67.27","KEGG ID":"","MS1 Composite Spectrum":"(182.0793, 6189.88)(183.0795, 937.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"2","HMP ID":"HMDB12175","LMP ID":""},{"Metabolite":"5beta-Chola-3,8(14),11-trien-24-oic Acid +1.005","Annotations":"5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=83.50, db=83.50, Lipid ID=LMST04010327, METLIN ID=84636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5beta-Chola-3,8(14),11-trien-24-oic Acid +1.005","Ionization mode":"+","Mass":"354.2559","Retention Time":"1.005","Score":"83.5","KEGG ID":"","MS1 Composite Spectrum":"(355.263, 20958.96)(356.2666, 5696.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O2","Frequency":"2","HMP ID":"","LMP ID":"LMST04010327"},{"Metabolite":"5beta-Chola-3,8(14),11-trien-24-oic Acid +1.5235","Annotations":"5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=69.24, db=69.24, Lipid ID=LMST04010327, METLIN ID=84636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5beta-Chola-3,8(14),11-trien-24-oic Acid +1.5235","Ionization mode":"+","Mass":"354.2553","Retention Time":"1.5235","Score":"69.24","KEGG ID":"","MS1 Composite Spectrum":"(355.2625, 3375.21)(356.267, 1436.82)(357.2725, 622.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O2","Frequency":"2","HMP ID":"","LMP ID":"LMST04010327"},{"Metabolite":"5-Hydroxydopamine +2.883","Annotations":"5-Hydroxydopamine [ C8 H11 N O3, overall=59.87, db=59.87, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ]","CAS Number":"4/4/1927","ChEBI ID":"","Compound Name":"5-Hydroxydopamine +2.883","Ionization mode":"+","Mass":"169.0743","Retention Time":"2.883","Score":"59.87","KEGG ID":"","MS1 Composite Spectrum":"(170.0816, 3575.17)(171.0824, 738.57)(339.1545, 941.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O3","Frequency":"2","HMP ID":"HMDB04817","LMP ID":""},{"Metabolite":"5-Hydroxyectoine +7.6464996","Annotations":"5-Hydroxyectoine [ C6 H10 N2 O3, overall=78.22, db=78.22, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyectoine +7.6464996","Ionization mode":"+","Mass":"158.0694","Retention Time":"7.6464996","Score":"78.22","KEGG ID":"C16432","MS1 Composite Spectrum":"(159.0765, 3084.6)(176.1032, 10206.84)(177.1087, 924.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxymethylcimetidine","Annotations":"5-Hydroxymethylcimetidine [ C10 H16 N6 O S, overall=52.81, db=52.81, CAS ID=59359-50-1, METLIN ID=1756 ]","CAS Number":"59359-50-1","ChEBI ID":"","Compound Name":"5-Hydroxymethylcimetidine","Ionization mode":"+","Mass":"285.1384","Retention Time":"1.1695","Score":"52.81","KEGG ID":"","MS1 Composite Spectrum":"(286.1457, 3145.59)(287.1481, 1437.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N6 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methylthiopentanaldoxime","Annotations":"5-Methylthiopentanaldoxime [ C6 H13 N O S, overall=72.01, db=72.01, CAS ID=, KEGG ID=C17245, METLIN ID=64513 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Methylthiopentanaldoxime","Ionization mode":"+","Mass":"169.0563","Retention Time":"8.0755005","Score":"72.01","KEGG ID":"C17245","MS1 Composite Spectrum":"(170.0636, 49768.71)(171.0663, 4779.7)(172.0598, 2580.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb]","Annotations":"5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] [ C16 H16 N2 O4, overall=55.68, db=55.68, 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":"300.1114","Retention Time":"2.9345","Score":"55.68","KEGG ID":"C13705","MS1 Composite Spectrum":"(301.1187, 3110.28)(302.1187, 1063.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-trans U-44069","Annotations":"5-trans U-44069 [ C21 H34 O4, overall=43.58, db=43.58, METLIN ID=45679 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-trans U-44069","Ionization mode":"+","Mass":"367.2724","Retention Time":"1.12","Score":"43.58","KEGG ID":"","MS1 Composite Spectrum":"(368.2796, 2368.89)(369.2695, 736.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone","Annotations":"6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone [ C15 H15 N O2, overall=67.10, db=67.10, KEGG ID=C14902, METLIN ID=70404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone","Ionization mode":"+","Mass":"258.1376","Retention Time":"1.1984999","Score":"67.1","KEGG ID":"C14902","MS1 Composite Spectrum":"(259.1448, 5970.55)(260.1482, 1222.36)(261.1473, 1223.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6?-Hydroxy-castasterone","Annotations":"6?-Hydroxy-castasterone [ C28 H50 O5, overall=52.53, db=52.53, CAS ID=, KEGG ID=C15803, METLIN ID=64141 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6?-Hydroxy-castasterone","Ionization mode":"+","Mass":"483.3898","Retention Time":"1.0834999","Score":"52.53","KEGG ID":"C15803","MS1 Composite Spectrum":"(484.3972, 2194.95)(485.4032, 1104.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H50 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"614.7067@8.252","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"614.7067@8.252","Ionization mode":"+","Mass":"614.7067","Retention Time":"8.252","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(615.714, 5833.87)(616.7174, 1603.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"628.3781@6.9515","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"628.3781@6.9515","Ionization mode":"+","Mass":"628.3781","Retention Time":"6.9515","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(629.3854, 13012.43)(630.3881, 306.96)(631.3744, 623.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"661.5998@3.6525002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"661.5998@3.6525002","Ionization mode":"+","Mass":"661.5998","Retention Time":"3.6525002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(662.6085, 1227.08)(663.6117, 675.83)(664.6232, 1197.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"693.9164@7.502","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"693.9164@7.502","Ionization mode":"+","Mass":"693.9164","Retention Time":"7.502","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(694.9237, 5168.37)(695.931, 3761.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-Benzylaminopurine","Annotations":"6-Benzylaminopurine [ C12 H11 N5, overall=76.00, db=76.00, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ]","CAS Number":"1214-39-7","ChEBI ID":"","Compound Name":"6-Benzylaminopurine","Ionization mode":"+","Mass":"242.1269","Retention Time":"7.328","Score":"76","KEGG ID":"C11263","MS1 Composite Spectrum":"(243.1341, 6227.37)(244.1376, 1253.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-bromo-5,9-hexacosadienoic acid","Annotations":"6-bromo-5,9-hexacosadienoic acid [ C26 H47 Br O2, overall=53.01, db=53.01, Lipid ID=LMFA01090016, METLIN ID=74834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-bromo-5,9-hexacosadienoic acid","Ionization mode":"+","Mass":"470.2778","Retention Time":"3.817","Score":"53.01","KEGG ID":"","MS1 Composite Spectrum":"(471.2851, 4113.65)(472.2875, 1250.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H47 Br O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01090016"},{"Metabolite":"6-bromo-5,9-hexacosadienoic acid +4.4300003","Annotations":"6-bromo-5,9-hexacosadienoic acid [ C26 H47 Br O2, overall=54.19, db=54.19, Lipid ID=LMFA01090016, METLIN ID=74834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-bromo-5,9-hexacosadienoic acid +4.4300003","Ionization mode":"+","Mass":"470.2776","Retention Time":"4.4300003","Score":"54.19","KEGG ID":"","MS1 Composite Spectrum":"(471.2849, 7527.05)(472.2879, 2651.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H47 Br O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01090016"},{"Metabolite":"6-Dimethylaminopurine +6.2795","Annotations":"6-Dimethylaminopurine [ C7 H9 N5, overall=45.35, db=45.35, CAS ID=938-55-6, KEGG ID=, METLIN ID=5460, HMP ID=HMDB00473 ]","CAS Number":"938-55-6","ChEBI ID":"","Compound Name":"6-Dimethylaminopurine +6.2795","Ionization mode":"+","Mass":"163.0849","Retention Time":"6.2795","Score":"45.35","KEGG ID":"","MS1 Composite Spectrum":"(186.0746, 2548.31)(164.0922, 3907.12)(165.1027, 1148.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N5","Frequency":"2","HMP ID":"HMDB00473","LMP ID":""},{"Metabolite":"6E-Dodecen-1-ol +4.278","Annotations":"6E-Dodecen-1-ol [ C12 H24 O, overall=86.38, db=86.38, Lipid ID=LMFA05000147, METLIN ID=46099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6E-Dodecen-1-ol +4.278","Ionization mode":"+","Mass":"201.2094","Retention Time":"4.278","Score":"86.38","KEGG ID":"","MS1 Composite Spectrum":"(202.2167, 16886.3)(203.22, 2624.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000147"},{"Metabolite":"6-nonenal +5.1619997","Annotations":"6-nonenal [ C9 H16 O, overall=80.61, db=80.61, METLIN ID=36564 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-nonenal +5.1619997","Ionization mode":"+","Mass":"157.1459","Retention Time":"5.1619997","Score":"80.61","KEGG ID":"","MS1 Composite Spectrum":"(158.1532, 5041.91)(159.1561, 691.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-piperazin-1-yl-Isoquinoline","Annotations":"6-piperazin-1-yl-Isoquinoline [ C13 H15 N3, overall=73.04, db=73.04, 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":"230.1529","Retention Time":"8.2435","Score":"73.04","KEGG ID":"","MS1 Composite Spectrum":"(231.1601, 4130.08)(232.1635, 1007.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7(Z)-Tricosene","Annotations":"7(Z)-Tricosene [ C23 H46, overall=84.59, db=84.59, CAS ID=52078-42-9, METLIN ID=64890 ]","CAS Number":"52078-42-9","ChEBI ID":"","Compound Name":"7(Z)-Tricosene","Ionization mode":"+","Mass":"339.3862","Retention Time":"4.024","Score":"84.59","KEGG ID":"","MS1 Composite Spectrum":"(340.3935, 4652.81)(341.3967, 1212.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7,12-Dimethylbenz[a]anthracene","Annotations":"7,12-Dimethylbenz[a]anthracene [ C20 H16, overall=82.92, db=82.92, 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":"256.1246","Retention Time":"5.2095","Score":"82.92","KEGG ID":"C19488","MS1 Composite Spectrum":"(257.1319, 3809.42)(258.1347, 723.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7?-Hydroxy-7-Desacetoxykhivorinic Acid, Methyl Ester","Annotations":"7?-Hydroxy-7-Desacetoxykhivorinic Acid, Methyl Ester [ C28 H40 O10, overall=49.50, db=49.50, CAS ID=, METLIN ID=43840 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7?-Hydroxy-7-Desacetoxykhivorinic Acid, Methyl Ester","Ionization mode":"+","Mass":"558.2491","Retention Time":"6.2335","Score":"49.5","KEGG ID":"","MS1 Composite Spectrum":"(559.2554, 4758.42)(560.2607, 1431.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"752.7892@9.1935005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"752.7892@9.1935005","Ionization mode":"+","Mass":"752.7892","Retention Time":"9.1935005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(753.7955, 3156.74)(754.8019, 987.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"766.5736@1.05","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"766.5736@1.05","Ionization mode":"+","Mass":"766.5736","Retention Time":"1.05","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(767.5809, 2857.12)(768.5848, 2094.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"772.2677@1.015","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"772.2677@1.015","Ionization mode":"+","Mass":"772.2677","Retention Time":"1.015","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(773.275, 3073.95)(774.2707, 2782.77)(775.269, 1380.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"789.6478@1.018","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"789.6478@1.018","Ionization mode":"+","Mass":"789.6478","Retention Time":"1.018","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(790.655, 1971.02)(791.6572, 1184.68)(792.67, 5650.36)(793.6747, 2739.13)(794.6854, 4474.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7a-Ethynylestradiol 3-glucuronide","Annotations":"7a-Ethynylestradiol 3-glucuronide [ C26 H32 O8, overall=87.13, db=87.13, CAS ID=60134-76-1, METLIN ID=1162 ]","CAS Number":"60134-76-1","ChEBI ID":"","Compound Name":"7a-Ethynylestradiol 3-glucuronide","Ionization mode":"+","Mass":"472.2098","Retention Time":"1.26","Score":"87.13","KEGG ID":"","MS1 Composite Spectrum":"(473.2173, 8041.73)(474.2199, 2877.71)(475.2279, 720.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7a-Ethynylestradiol 3-glucuronide +1.4805","Annotations":"7a-Ethynylestradiol 3-glucuronide [ C26 H32 O8, overall=65.54, db=65.54, CAS ID=60134-76-1, METLIN ID=1162 ]","CAS Number":"60134-76-1","ChEBI ID":"","Compound Name":"7a-Ethynylestradiol 3-glucuronide +1.4805","Ionization mode":"+","Mass":"472.2099","Retention Time":"1.4805","Score":"65.54","KEGG ID":"","MS1 Composite Spectrum":"(473.2172, 4609.88)(474.2198, 1913.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Deacetylkhivorin","Annotations":"7-Deacetylkhivorin [ C30 H40 O9, overall=76.58, db=76.58, CAS ID=, METLIN ID=43656 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Deacetylkhivorin","Ionization mode":"+","Mass":"561.2934","Retention Time":"1.4595001","Score":"76.58","KEGG ID":"","MS1 Composite Spectrum":"(562.3007, 4883.83)(563.3042, 1428.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7H-Dibenzo[c,g]carbazole +7.6464996","Annotations":"7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=71.47, db=71.47, 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 +7.6464996","Ionization mode":"+","Mass":"284.1304","Retention Time":"7.6464996","Score":"71.47","KEGG ID":"C19221","MS1 Composite Spectrum":"(285.1381, 7232.28)(286.1412, 1530.48)(287.1385, 799.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H13 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Hydroxytrifluoperazine glucuronide","Annotations":"7-Hydroxytrifluoperazine glucuronide [ C27 H32 F3 N3 O7 S, overall=58.49, db=58.49, CAS ID=, METLIN ID=2935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Hydroxytrifluoperazine glucuronide","Ionization mode":"+","Mass":"616.2209","Retention Time":"1.9035","Score":"58.49","KEGG ID":"","MS1 Composite Spectrum":"(617.2282, 5849.62)(618.23, 3085.02)(619.2338, 1151.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 F3 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Hydroxytrifluoperazine glucuronide +2.5405002","Annotations":"7-Hydroxytrifluoperazine glucuronide [ C27 H32 F3 N3 O7 S, overall=47.71, db=47.71, CAS ID=, METLIN ID=2935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Hydroxytrifluoperazine glucuronide +2.5405002","Ionization mode":"+","Mass":"616.2209","Retention Time":"2.5405002","Score":"47.71","KEGG ID":"","MS1 Composite Spectrum":"(617.2285, 3525.44)(618.2314, 1492.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 F3 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Hydroxytrifluoperazine glucuronide +3.257","Annotations":"7-Hydroxytrifluoperazine glucuronide [ C27 H32 F3 N3 O7 S, overall=70.10, db=70.10, CAS ID=, METLIN ID=2935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Hydroxytrifluoperazine glucuronide +3.257","Ionization mode":"+","Mass":"616.2215","Retention Time":"3.257","Score":"70.1","KEGG ID":"","MS1 Composite Spectrum":"(617.2288, 5166.1)(618.2321, 1958.37)(619.2339, 564.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 F3 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"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=54.50, db=54.50, 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":"310.1542","Retention Time":"1.6315","Score":"54.5","KEGG ID":"C15060","MS1 Composite Spectrum":"(333.1411, 1042.86)(311.1617, 4642.13)(312.1644, 1239.73)(313.1719, 1031.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylxanthine +3.2965002","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=56.52, db=56.52, 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 +3.2965002","Ionization mode":"+","Mass":"166.0494","Retention Time":"3.2965002","Score":"56.52","KEGG ID":"C16353","MS1 Composite Spectrum":"(189.0385, 893.59)(167.0567, 4303.71)(168.0662, 663.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"2","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid +8.1285","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=74.29, db=74.29, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid +8.1285","Ionization mode":"+","Mass":"161.1061","Retention Time":"8.1285","Score":"74.29","KEGG ID":"C16590","MS1 Composite Spectrum":"(162.1134, 6723.0)(163.1178, 790.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"8,9-dihydroxy-5,11,14-eicosatrienoic acid +1.143","Annotations":"8,9-dihydroxy-5,11,14-eicosatrienoic acid [ C20 H34 O4, overall=43.77, db=43.77, METLIN ID=36274 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8,9-dihydroxy-5,11,14-eicosatrienoic acid +1.143","Ionization mode":"+","Mass":"355.274","Retention Time":"1.143","Score":"43.77","KEGG ID":"","MS1 Composite Spectrum":"(356.2812, 15103.97)(357.2868, 6761.92)(358.2915, 2533.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"819.1613@1.017","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"819.1613@1.017","Ionization mode":"+","Mass":"819.1613","Retention Time":"1.017","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(820.1686, 6555.78)(821.1698, 5237.9)(822.1662, 4831.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"844.6049@1.6955","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"844.6049@1.6955","Ionization mode":"+","Mass":"844.6049","Retention Time":"1.6955","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(845.6122, 1861.12)(846.6153, 1495.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"844.8393@5.696","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"844.8393@5.696","Ionization mode":"+","Mass":"844.8393","Retention Time":"5.696","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(845.846, 2495.04)(846.8478, 878.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"846.285@1.0165","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"846.285@1.0165","Ionization mode":"+","Mass":"846.285","Retention Time":"1.0165","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(847.2922, 1594.85)(848.2873, 1325.11)(849.2852, 992.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"895.7485@1.0485001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"895.7485@1.0485001","Ionization mode":"+","Mass":"895.7485","Retention Time":"1.0485001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(896.7558, 1314.19)(897.7585, 879.52)(898.7708, 1225.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"8E,10E-Pentadecadienyl acetate","Annotations":"8E,10E-Pentadecadienyl acetate [ C17 H30 O2, overall=51.48, db=51.48, Lipid ID=LMFA05000382, METLIN ID=46333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8E,10E-Pentadecadienyl acetate","Ionization mode":"+","Mass":"266.2245","Retention Time":"1.1205","Score":"51.48","KEGG ID":"","MS1 Composite Spectrum":"(267.2318, 4999.48)(268.232, 1822.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000382"},{"Metabolite":"8E-Heptadecenedioic acid","Annotations":"8E-Heptadecenedioic acid [ C17 H30 O4, overall=39.28, db=39.28, Lipid ID=LMFA01170053, METLIN ID=74925 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8E-Heptadecenedioic acid","Ionization mode":"+","Mass":"298.2151","Retention Time":"1.123","Score":"39.28","KEGG ID":"","MS1 Composite Spectrum":"(321.2049, 2907.94)(322.1981, 1302.93)(299.2203, 1622.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170053"},{"Metabolite":"8-Prenyllepidissipyrone","Annotations":"8-Prenyllepidissipyrone [ C29 H30 O7, overall=40.47, db=40.47, Lipid ID=LMPK12140213, METLIN ID=52702 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Prenyllepidissipyrone","Ionization mode":"+","Mass":"507.2287","Retention Time":"1.8415","Score":"40.47","KEGG ID":"","MS1 Composite Spectrum":"(508.236, 2521.04)(509.2401, 1780.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140213"},{"Metabolite":"8-tridecynoic acid +1.129","Annotations":"8-tridecynoic acid [ C13 H22 O2, overall=55.19, db=55.19, METLIN ID=35255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-tridecynoic acid +1.129","Ionization mode":"+","Mass":"210.1623","Retention Time":"1.129","Score":"55.19","KEGG ID":"","MS1 Composite Spectrum":"(211.1696, 6971.61)(212.1653, 1698.22)(228.1975, 1260.78)(421.3337, 1076.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9,11-Octadecadiynoic acid, 8-oxo-","Annotations":"9,11-Octadecadiynoic acid, 8-oxo- [ C18 H26 O3, overall=85.25, db=85.25, Lipid ID=LMFA01060163, METLIN ID=74795 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,11-Octadecadiynoic acid, 8-oxo-","Ionization mode":"+","Mass":"290.1881","Retention Time":"1.3915","Score":"85.25","KEGG ID":"","MS1 Composite Spectrum":"(291.1953, 6673.97)(292.1985, 1400.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060163"},{"Metabolite":"9,12-dioxo-dodecanoic acid +1.174","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=58.17, db=58.17, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid +1.174","Ionization mode":"+","Mass":"228.1368","Retention Time":"1.174","Score":"58.17","KEGG ID":"","MS1 Composite Spectrum":"(251.1267, 2601.0)(252.1247, 511.99)(229.144, 12107.2)(230.1452, 3363.22)(246.1705, 5410.37)(457.2828, 599.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"921.2929@1.0125","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"921.2929@1.0125","Ionization mode":"+","Mass":"921.2929","Retention Time":"1.0125","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(922.3002, 1414.61)(923.2981, 1084.75)(924.2721, 5519.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"946.82@5.704","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"946.82@5.704","Ionization mode":"+","Mass":"946.82","Retention Time":"5.704","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(947.8299, 2424.42)(948.8285, 795.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"980.2711@1.027","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"980.2711@1.027","Ionization mode":"+","Mass":"980.2711","Retention Time":"1.027","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1003.265, 823.64)(981.2781, 6547.36)(982.2746, 7078.09)(983.2739, 4615.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9-amino-nonanoic acid +4.45","Annotations":"9-amino-nonanoic acid [ C9 H19 N O2, overall=69.16, db=69.16, Lipid ID=LMFA01100010, METLIN ID=74863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-amino-nonanoic acid +4.45","Ionization mode":"+","Mass":"173.1414","Retention Time":"4.45","Score":"69.16","KEGG ID":"","MS1 Composite Spectrum":"(174.1487, 3589.26)(175.1502, 645.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01100010"},{"Metabolite":"9-Nitrooleate","Annotations":"9-Nitrooleate [ C18 H33 N O4, overall=81.73, db=81.73, CAS ID=875685-44-2, METLIN ID=44827 ]","CAS Number":"875685-44-2","ChEBI ID":"","Compound Name":"9-Nitrooleate","Ionization mode":"+","Mass":"344.2675","Retention Time":"5.8315","Score":"81.73","KEGG ID":"","MS1 Composite Spectrum":"(345.2748, 4396.63)(346.2781, 1079.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9-O-Demethyl-2alpha-hydroxyhomolycorine +3.184","Annotations":"9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=72.98, db=72.98, KEGG ID=C12239, METLIN ID=69386 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-O-Demethyl-2alpha-hydroxyhomolycorine +3.184","Ionization mode":"+","Mass":"317.1244","Retention Time":"3.184","Score":"72.98","KEGG ID":"C12239","MS1 Composite Spectrum":"(340.1142, 1811.79)(318.1316, 6050.58)(319.1345, 1173.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +1.2165","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=43.88, db=43.88, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid +1.2165","Ionization mode":"+","Mass":"330.2402","Retention Time":"1.2165","Score":"43.88","KEGG ID":"","MS1 Composite Spectrum":"(353.2318, 764.46)(331.2468, 3556.0)(348.2715, 1021.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9-undecynoic acid +1.155","Annotations":"9-undecynoic acid [ C11 H18 O2, overall=86.73, db=86.73, METLIN ID=35271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-undecynoic acid +1.155","Ionization mode":"+","Mass":"199.1573","Retention Time":"1.155","Score":"86.73","KEGG ID":"","MS1 Composite Spectrum":"(200.1646, 10235.34)(201.1674, 1402.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"A 80987 +1.0995","Annotations":"A 80987 [ C37 H43 N5 O6, overall=84.31, db=84.31, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ]","CAS Number":"144141-97-9","ChEBI ID":"","Compound Name":"A 80987 +1.0995","Ionization mode":"+","Mass":"653.3243","Retention Time":"1.0995","Score":"84.31","KEGG ID":"C15661","MS1 Composite Spectrum":"(654.3316, 8985.97)(655.3352, 3936.59)(656.3388, 1143.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H43 N5 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"a-[1-(ethylamino)ethyl]-p-hydroxy-Benzyl alcohol","Annotations":"a-[1-(ethylamino)ethyl]-p-hydroxy-Benzyl alcohol [ C11 H17 N O2, overall=68.18, db=68.18, CAS ID=18300-93-1, METLIN ID=2016 ]","CAS Number":"18300-93-1","ChEBI ID":"","Compound Name":"a-[1-(ethylamino)ethyl]-p-hydroxy-Benzyl alcohol","Ionization mode":"+","Mass":"195.1261","Retention Time":"6.685","Score":"68.18","KEGG ID":"","MS1 Composite Spectrum":"(196.1336, 8742.68)(197.1371, 2014.28)(213.1593, 1134.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acarbose (M8)","Annotations":"Acarbose (M8) [ C12 H23 N O9, overall=70.98, db=70.98, CAS ID=, METLIN ID=766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acarbose (M8)","Ionization mode":"+","Mass":"325.1372","Retention Time":"2.363","Score":"70.98","KEGG ID":"","MS1 Composite Spectrum":"(326.1452, 5459.8)(327.1471, 1178.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acexamic Acid +7.4985","Annotations":"Acexamic Acid [ C8 H15 N O3, overall=68.48, db=68.48, CAS ID=57-08-9, METLIN ID=44105 ]","CAS Number":"57-08-9","ChEBI ID":"","Compound Name":"Acexamic Acid +7.4985","Ionization mode":"+","Mass":"190.1318","Retention Time":"7.4985","Score":"68.48","KEGG ID":"","MS1 Composite Spectrum":"(191.1391, 4730.39)(192.1409, 893.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Actinidine","Annotations":"Actinidine [ C10 H13 N, overall=74.32, db=74.32, CAS ID=524-03-8, KEGG ID=C09910, METLIN ID=68002 ]","CAS Number":"524-03-8","ChEBI ID":"","Compound Name":"Actinidine","Ionization mode":"+","Mass":"169.0853","Retention Time":"3.8270001","Score":"74.32","KEGG ID":"C09910","MS1 Composite Spectrum":"(170.0926, 7350.11)(171.1014, 831.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ac-Tyr-OEt +5.34","Annotations":"Ac-Tyr-OEt [ C13 H17 N O4, overall=86.29, db=86.29, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ]","CAS Number":"840-97-1","ChEBI ID":"","Compound Name":"Ac-Tyr-OEt +5.34","Ionization mode":"+","Mass":"251.1159","Retention Time":"5.34","Score":"86.29","KEGG ID":"C01657","MS1 Composite Spectrum":"(252.1232, 12602.97)(253.1265, 1986.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Agavegenin A","Annotations":"Agavegenin A [ C28 H48 O6, overall=49.18, db=49.18, Lipid ID=LMST01080072, METLIN ID=84223 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Agavegenin A","Ionization mode":"+","Mass":"502.3298","Retention Time":"1.346","Score":"49.18","KEGG ID":"","MS1 Composite Spectrum":"(503.3371, 1777.98)(504.3377, 1176.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O6","Frequency":"2","HMP ID":"","LMP ID":"LMST01080072"},{"Metabolite":"Agomelatine","Annotations":"Agomelatine [ C15 H17 N O2, overall=63.38, db=63.38, CAS ID=138112-76-2, METLIN ID=45489 ]","CAS Number":"138112-76-2","ChEBI ID":"","Compound Name":"Agomelatine","Ionization mode":"+","Mass":"243.1266","Retention Time":"4.6385","Score":"63.38","KEGG ID":"","MS1 Composite Spectrum":"(244.1335, 4129.63)(245.1377, 1253.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Ile Ile","Annotations":"Ala Ile Ile [ C15 H29 N3 O4, overall=27.91, db=27.91, METLIN ID=18363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Ile Ile","Ionization mode":"+","Mass":"315.2148","Retention Time":"6.0690002","Score":"27.91","KEGG ID":"","MS1 Composite Spectrum":"(338.2044, 1639.3)(316.2223, 1883.05)(317.2204, 1540.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp Ala","Annotations":"Ala Trp Ala [ C17 H22 N4 O4, overall=85.71, db=85.71, METLIN ID=19017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp Ala","Ionization mode":"+","Mass":"346.1632","Retention Time":"1.3175","Score":"85.71","KEGG ID":"","MS1 Composite Spectrum":"(369.1527, 4709.96)(370.158, 1187.42)(347.1711, 3118.41)(364.1968, 8431.82)(365.1991, 2043.51)(366.2015, 752.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp Glu","Annotations":"Ala Trp Glu [ C19 H24 N4 O6, overall=76.83, db=76.83, METLIN ID=21552 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp Glu","Ionization mode":"+","Mass":"426.1502","Retention Time":"5.773","Score":"76.83","KEGG ID":"","MS1 Composite Spectrum":"(427.1575, 7788.9)(428.1596, 1527.37)(429.1604, 831.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"albendazole sulfone","Annotations":"albendazole sulfone [ C12 H15 N3 O3 S, overall=74.03, db=74.03, CAS ID=, KEGG ID=C02809, METLIN ID=794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"albendazole sulfone","Ionization mode":"+","Mass":"298.1101","Retention Time":"4.9884996","Score":"74.03","KEGG ID":"C02809","MS1 Composite Spectrum":"(299.1174, 4637.41)(300.1213, 776.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N3 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Allopumiliotoxin 267A +5.434","Annotations":"Allopumiliotoxin 267A [ C16 H29 N O2, overall=76.59, db=76.59, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ]","CAS Number":"73376-38-2","ChEBI ID":"","Compound Name":"Allopumiliotoxin 267A +5.434","Ionization mode":"+","Mass":"284.2465","Retention Time":"5.434","Score":"76.59","KEGG ID":"C20034","MS1 Composite Spectrum":"(285.2538, 9608.29)(286.2571, 2460.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Allopumiliotoxin 267A +5.5225","Annotations":"Allopumiliotoxin 267A [ C16 H29 N O2, overall=81.60, db=81.60, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ]","CAS Number":"73376-38-2","ChEBI ID":"","Compound Name":"Allopumiliotoxin 267A +5.5225","Ionization mode":"+","Mass":"284.2461","Retention Time":"5.5225","Score":"81.6","KEGG ID":"C20034","MS1 Composite Spectrum":"(285.254, 3672.95)(286.258, 804.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Allyl chloride","Annotations":"Allyl chloride [ C3 H5 Cl, overall=49.93, db=49.93, 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":"93.0338","Retention Time":"7.701","Score":"49.93","KEGG ID":"C19316","MS1 Composite Spectrum":"(94.0412, 17339.66)(95.0483, 2254.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H5 Cl","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Sanshool","Annotations":"alpha-Sanshool [ C16 H25 N O, overall=74.43, db=74.43, 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":"269.1742","Retention Time":"3.824","Score":"74.43","KEGG ID":"C17091","MS1 Composite Spectrum":"(270.1819, 3876.63)(271.1846, 929.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alpinine","Annotations":"Alpinine [ C23 H29 N O6, overall=66.17, db=66.17, CAS ID=14028-90-1, KEGG ID=C09331, METLIN ID=67607 ]","CAS Number":"14028-90-1","ChEBI ID":"","Compound Name":"Alpinine","Ionization mode":"+","Mass":"415.1987","Retention Time":"4.6235","Score":"66.17","KEGG ID":"C09331","MS1 Composite Spectrum":"(416.206, 3755.2)(417.2093, 1418.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Amdinocillin","Annotations":"Amdinocillin [ C15 H23 N3 O3 S, overall=97.75, db=97.75, CAS ID=32887-01-7, METLIN ID=942 ]","CAS Number":"32887-01-7","ChEBI ID":"","Compound Name":"Amdinocillin","Ionization mode":"+","Mass":"342.1724","Retention Time":"7.736","Score":"97.75","KEGG ID":"","MS1 Composite Spectrum":"(343.1796, 13979.07)(344.1822, 2276.41)(345.1787, 1039.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"aminocaproic acid +4.5415","Annotations":"aminocaproic acid [ C6 H13 N O2, overall=87.55, db=87.55, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ]","CAS Number":"60-32-2","ChEBI ID":"","Compound Name":"aminocaproic acid +4.5415","Ionization mode":"+","Mass":"131.0947","Retention Time":"4.5415","Score":"87.55","KEGG ID":"C02378","MS1 Composite Spectrum":"(132.1019, 15262.12)(133.1049, 1224.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Amiprilose","Annotations":"Amiprilose [ C14 H27 N O6, overall=31.49, db=31.49, CAS ID=56824-20-5, METLIN ID=44328 ]","CAS Number":"56824-20-5","ChEBI ID":"","Compound Name":"Amiprilose","Ionization mode":"+","Mass":"305.1859","Retention Time":"1.4235001","Score":"31.49","KEGG ID":"","MS1 Composite Spectrum":"(306.1935, 4586.07)(611.3799, 2066.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Amiprilose +1.0855","Annotations":"Amiprilose [ C14 H27 N O6, overall=48.10, db=48.10, CAS ID=56824-20-5, METLIN ID=44328 ]","CAS Number":"56824-20-5","ChEBI ID":"","Compound Name":"Amiprilose +1.0855","Ionization mode":"+","Mass":"305.1834","Retention Time":"1.0855","Score":"48.1","KEGG ID":"","MS1 Composite Spectrum":"(306.1906, 2222.48)(307.1913, 989.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ammodendrine +6.915","Annotations":"Ammodendrine [ C12 H20 N2 O, overall=49.81, db=49.81, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ]","CAS Number":"494-15-5","ChEBI ID":"","Compound Name":"Ammodendrine +6.915","Ionization mode":"+","Mass":"230.1382","Retention Time":"6.915","Score":"49.81","KEGG ID":"C10125","MS1 Composite Spectrum":"(231.1455, 3004.78)(232.1548, 1112.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"AM-toxin I","Annotations":"AM-toxin I [ C23 H31 N3 O6, overall=48.05, db=48.05, 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":"467.2052","Retention Time":"1.879","Score":"48.05","KEGG ID":"C16786","MS1 Composite Spectrum":"(468.212, 2021.2)(469.2169, 1097.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"AM-toxin I +6.5865","Annotations":"AM-toxin I [ C23 H31 N3 O6, overall=79.56, db=79.56, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ]","CAS Number":"53193-10-5","ChEBI ID":"","Compound Name":"AM-toxin I +6.5865","Ionization mode":"+","Mass":"462.247","Retention Time":"6.5865","Score":"79.56","KEGG ID":"C16786","MS1 Composite Spectrum":"(463.2546, 4712.91)(464.2575, 1375.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anandamide (20:2, n-6) +1.2969999","Annotations":"Anandamide (20:2, n-6) [ C22 H41 N O2, overall=70.72, db=70.72, Lipid ID=LMFA08040002, METLIN ID=36738 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anandamide (20:2, n-6) +1.2969999","Ionization mode":"+","Mass":"351.3128","Retention Time":"1.2969999","Score":"70.72","KEGG ID":"","MS1 Composite Spectrum":"(352.3201, 2950.43)(353.3239, 997.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H41 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA08040002"},{"Metabolite":"Angolensic Acid, Methyl Ester","Annotations":"Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=76.98, db=76.98, CAS ID=2629-14-3, METLIN ID=43664 ]","CAS Number":"2629-14-3","ChEBI ID":"","Compound Name":"Angolensic Acid, Methyl Ester","Ionization mode":"+","Mass":"487.2601","Retention Time":"1.0044999","Score":"76.98","KEGG ID":"","MS1 Composite Spectrum":"(488.2674, 12924.81)(489.271, 3741.93)(490.2713, 1289.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Anhalonidine +6.065","Annotations":"Anhalonidine [ C12 H17 N O3, overall=55.49, db=55.49, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +6.065","Ionization mode":"+","Mass":"223.1216","Retention Time":"6.065","Score":"55.49","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.1289, 5400.28)(225.1336, 1215.78)(226.127, 2190.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ansamitocin P3","Annotations":"Ansamitocin P3 [ C32 H43 Cl N2 O9, overall=47.29, db=47.29, Lipid ID=LMPK04000039, KEGG ID=C12045, METLIN ID=41004 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ansamitocin P3","Ionization mode":"+","Mass":"634.2646","Retention Time":"1.246","Score":"47.29","KEGG ID":"C12045","MS1 Composite Spectrum":"(635.2711, 905.0)(636.2749, 908.07)(637.2873, 744.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H43 Cl N2 O9","Frequency":"2","HMP ID":"","LMP ID":"LMPK04000039"},{"Metabolite":"Arene oxide +8.076","Annotations":"Arene oxide [ C6 H6 O, overall=81.01, db=81.01, KEGG ID=C01782, METLIN ID=65651 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arene oxide +8.076","Ionization mode":"+","Mass":"94.0417","Retention Time":"8.076","Score":"81.01","KEGG ID":"C01782","MS1 Composite Spectrum":"(95.0489, 13615.59)(96.0511, 1289.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Gln Arg","Annotations":"Arg Gln Arg [ C17 H34 N10 O5, overall=58.64, db=58.64, METLIN ID=19907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Gln Arg","Ionization mode":"+","Mass":"458.2722","Retention Time":"4.29","Score":"58.64","KEGG ID":"","MS1 Composite Spectrum":"(481.2616, 1283.32)(459.2794, 2464.4)(460.2824, 1083.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H34 N10 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Met Cys","Annotations":"Arg Met Cys [ C14 H28 N6 O4 S2, overall=59.17, db=59.17, METLIN ID=19611 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Met Cys","Ionization mode":"+","Mass":"425.1876","Retention Time":"1.492","Score":"59.17","KEGG ID":"","MS1 Composite Spectrum":"(426.1949, 3107.51)(427.198, 1214.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N6 O4 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Trp Trp","Annotations":"Arg Trp Trp [ C28 H34 N8 O4, overall=60.37, db=60.37, METLIN ID=19915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Trp Trp","Ionization mode":"+","Mass":"568.2494","Retention Time":"1.2390001","Score":"60.37","KEGG ID":"","MS1 Composite Spectrum":"(569.2571, 3156.87)(570.2594, 1304.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H34 N8 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Trp Trp +1.241","Annotations":"Arg Trp Trp [ C28 H34 N8 O4, overall=69.21, db=69.21, METLIN ID=19915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Trp Trp +1.241","Ionization mode":"+","Mass":"563.294","Retention Time":"1.241","Score":"69.21","KEGG ID":"","MS1 Composite Spectrum":"(564.3016, 11003.53)(565.3052, 3346.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H34 N8 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg-OEt","Annotations":"Arg-OEt [ C8 H18 N4 O2, overall=64.90, db=64.90, KEGG ID=C01404, METLIN ID=65589 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg-OEt","Ionization mode":"+","Mass":"202.1432","Retention Time":"8.868","Score":"64.9","KEGG ID":"C01404","MS1 Composite Spectrum":"(203.1505, 4669.63)(204.1554, 870.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Val Ser","Annotations":"Asp Val Ser [ C12 H21 N3 O7, overall=50.03, db=50.03, METLIN ID=16652 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Val Ser","Ionization mode":"+","Mass":"336.1674","Retention Time":"1.6345","Score":"50.03","KEGG ID":"","MS1 Composite Spectrum":"(337.1747, 3856.32)(338.1684, 1833.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Aspidinol","Annotations":"Aspidinol [ C12 H16 O4, overall=52.37, db=52.37, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ]","CAS Number":"519-40-4","ChEBI ID":"","Compound Name":"Aspidinol","Ionization mode":"+","Mass":"224.1052","Retention Time":"1.521","Score":"52.37","KEGG ID":"C10673","MS1 Composite Spectrum":"(225.1125, 3184.55)(226.1131, 1096.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Atraton +6.509","Annotations":"Atraton [ C9 H17 N5 O, overall=70.32, db=70.32, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ]","CAS Number":"1610-17-9","ChEBI ID":"","Compound Name":"Atraton +6.509","Ionization mode":"+","Mass":"233.1266","Retention Time":"6.509","Score":"70.32","KEGG ID":"C19098","MS1 Composite Spectrum":"(234.134, 5953.99)(235.1367, 1027.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N5 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Auriculasin","Annotations":"Auriculasin [ C25 H24 O6, overall=46.72, db=46.72, Lipid ID=LMPK12050247, METLIN ID=47754 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Auriculasin","Ionization mode":"+","Mass":"442.1428","Retention Time":"1.433","Score":"46.72","KEGG ID":"","MS1 Composite Spectrum":"(443.1501, 2646.12)(444.1519, 1027.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O6","Frequency":"2","HMP ID":"","LMP ID":"LMPK12050247"},{"Metabolite":"Avermectin A1a monosaccharide +7.5135","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=63.83, db=63.83, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide +7.5135","Ionization mode":"+","Mass":"759.4541","Retention Time":"7.5135","Score":"63.83","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.4614, 6406.67)(761.464, 2608.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Barbital","Annotations":"Barbital [ C8 H12 N2 O3, overall=66.72, db=66.72, 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":"2.036","Score":"66.72","KEGG ID":"","MS1 Composite Spectrum":"(185.0922, 4198.34)(186.0879, 631.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Barbital +2.3965","Annotations":"Barbital [ C8 H12 N2 O3, overall=58.06, db=58.06, CAS ID=57-44-3, METLIN ID=492 ]","CAS Number":"57-44-3","ChEBI ID":"","Compound Name":"Barbital +2.3965","Ionization mode":"+","Mass":"184.0845","Retention Time":"2.3965","Score":"58.06","KEGG ID":"","MS1 Composite Spectrum":"(185.0935, 3144.4)(186.0876, 647.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Barbital +7.302","Annotations":"Barbital [ C8 H12 N2 O3, overall=82.83, db=82.83, CAS ID=57-44-3, METLIN ID=492 ]","CAS Number":"57-44-3","ChEBI ID":"","Compound Name":"Barbital +7.302","Ionization mode":"+","Mass":"184.0849","Retention Time":"7.302","Score":"82.83","KEGG ID":"","MS1 Composite Spectrum":"(185.0921, 21109.04)(186.0961, 2619.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benazepril","Annotations":"Benazepril [ C24 H28 N2 O5, overall=75.14, db=75.14, CAS ID=86541-75-5, KEGG ID=C06843, METLIN ID=1256 ]","CAS Number":"86541-75-5","ChEBI ID":"","Compound Name":"Benazepril","Ionization mode":"+","Mass":"424.1997","Retention Time":"1.6545","Score":"75.14","KEGG ID":"C06843","MS1 Composite Spectrum":"(425.207, 5052.28)(426.2112, 1669.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyl chloride","Annotations":"Benzyl chloride [ C7 H7 Cl, overall=62.46, db=62.46, 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":"143.0514","Retention Time":"7.701","Score":"62.46","KEGG ID":"C19167","MS1 Composite Spectrum":"(144.0587, 15364.9)(145.0613, 1646.9)(146.0542, 925.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Cl","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benzylbutylphthalate","Annotations":"Benzylbutylphthalate [ C19 H20 O4, overall=75.70, db=75.70, CAS ID=85-68-7, KEGG ID=C14211, METLIN ID=44515 ]","CAS Number":"85-68-7","ChEBI ID":"","Compound Name":"Benzylbutylphthalate","Ionization mode":"+","Mass":"312.1363","Retention Time":"1.0625","Score":"75.7","KEGG ID":"C14211","MS1 Composite Spectrum":"(313.1431, 3094.04)(314.1469, 865.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benzyloxyphenylisoserine Methylester +1.994","Annotations":"Benzyloxyphenylisoserine Methylester [ C17 H17 N O4, overall=60.12, db=60.12, CAS ID=32981-85-4, METLIN ID=73564 ]","CAS Number":"32981-85-4","ChEBI ID":"","Compound Name":"Benzyloxyphenylisoserine Methylester +1.994","Ionization mode":"+","Mass":"316.1426","Retention Time":"1.994","Score":"60.12","KEGG ID":"","MS1 Composite Spectrum":"(317.1501, 2530.1)(318.1531, 1022.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +7.646","Annotations":"Bestatin [ C16 H24 N2 O4, overall=81.03, db=81.03, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +7.646","Ionization mode":"+","Mass":"308.1736","Retention Time":"7.646","Score":"81.03","KEGG ID":"C00732","MS1 Composite Spectrum":"(309.1809, 9201.69)(310.184, 2259.44)(311.1853, 1134.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +8.5805","Annotations":"Bestatin [ C16 H24 N2 O4, overall=95.86, db=95.86, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +8.5805","Ionization mode":"+","Mass":"308.1736","Retention Time":"8.5805","Score":"95.86","KEGG ID":"C00732","MS1 Composite Spectrum":"(309.1809, 11735.81)(310.1839, 2368.2)(311.1859, 715.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"b-Glucose","Annotations":"b-Glucose [ C6 H12 O6, overall=54.39, db=54.39, 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":"197.0902","Retention Time":"2.759","Score":"54.39","KEGG ID":"C00221","MS1 Composite Spectrum":"(198.0975, 5401.33)(199.1086, 657.22)(200.0949, 930.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"2","HMP ID":"HMDB00516","LMP ID":""},{"Metabolite":"Bifenazate +2.097","Annotations":"Bifenazate [ C17 H20 N2 O3, overall=60.62, db=60.62, CAS ID=149877-41-8, KEGG ID=C18589, METLIN ID=72390 ]","CAS Number":"149877-41-8","ChEBI ID":"","Compound Name":"Bifenazate +2.097","Ionization mode":"+","Mass":"300.1481","Retention Time":"2.097","Score":"60.62","KEGG ID":"C18589","MS1 Composite Spectrum":"(301.1554, 4530.2)(302.1592, 1591.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bikhaconitine","Annotations":"Bikhaconitine [ C36 H51 N O11, overall=56.65, db=56.65, CAS ID=6078-26-8, KEGG ID=C08664, METLIN ID=67099 ]","CAS Number":"6078-26-8","ChEBI ID":"","Compound Name":"Bikhaconitine","Ionization mode":"+","Mass":"690.3693","Retention Time":"1.133","Score":"56.65","KEGG ID":"C08664","MS1 Composite Spectrum":"(691.3766, 4390.74)(692.3807, 1344.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H51 N O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"BILA 2185BS","Annotations":"BILA 2185BS [ C35 H46 N4 O4 S, overall=84.60, db=84.60, 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":"635.352","Retention Time":"1.205","Score":"84.6","KEGG ID":"C15657","MS1 Composite Spectrum":"(636.3593, 12539.63)(637.362, 4302.2)(638.3667, 899.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H46 N4 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bioresmethrin","Annotations":"Bioresmethrin [ C22 H26 O3, overall=66.14, db=66.14, CAS ID=28434-01-7, KEGG ID=C16810, METLIN ID=71360 ]","CAS Number":"28434-01-7","ChEBI ID":"","Compound Name":"Bioresmethrin","Ionization mode":"+","Mass":"360.1687","Retention Time":"1.255","Score":"66.14","KEGG ID":"C16810","MS1 Composite Spectrum":"(361.176, 4190.68)(362.1809, 1417.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bioresmethrin +6.0765","Annotations":"Bioresmethrin [ C22 H26 O3, overall=60.32, db=60.32, CAS ID=28434-01-7, KEGG ID=C16810, METLIN ID=71360 ]","CAS Number":"28434-01-7","ChEBI ID":"","Compound Name":"Bioresmethrin +6.0765","Ionization mode":"+","Mass":"360.1684","Retention Time":"6.0765","Score":"60.32","KEGG ID":"C16810","MS1 Composite Spectrum":"(361.1752, 4425.22)(362.18, 687.03)(363.1865, 550.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"bis(4-fluorophenyl)-Methanone","Annotations":"bis(4-fluorophenyl)-Methanone [ C13 H8 F2 O, overall=62.04, db=62.04, CAS ID=345-92-6, METLIN ID=2735 ]","CAS Number":"345-92-6","ChEBI ID":"","Compound Name":"bis(4-fluorophenyl)-Methanone","Ionization mode":"+","Mass":"235.078","Retention Time":"7.7","Score":"62.04","KEGG ID":"","MS1 Composite Spectrum":"(236.0854, 5304.16)(237.0889, 659.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 F2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"B-Octylglucoside +1.194","Annotations":"B-Octylglucoside [ C14 H28 O6, overall=57.31, db=57.31, CAS ID=29836-26-8, METLIN ID=24055 ]","CAS Number":"29836-26-8","ChEBI ID":"","Compound Name":"B-Octylglucoside +1.194","Ionization mode":"+","Mass":"309.2166","Retention Time":"1.194","Score":"57.31","KEGG ID":"","MS1 Composite Spectrum":"(310.2239, 7799.36)(311.2231, 3100.03)(312.2252, 799.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bufotalin","Annotations":"Bufotalin [ C26 H36 O6, overall=99.39, db=99.39, CAS ID=471-95-4, KEGG ID=C16923, METLIN ID=71435 ]","CAS Number":"471-95-4","ChEBI ID":"","Compound Name":"Bufotalin","Ionization mode":"+","Mass":"444.2509","Retention Time":"1.9035001","Score":"99.39","KEGG ID":"C16923","MS1 Composite Spectrum":"(445.2582, 24744.4)(446.2619, 7331.3)(447.2654, 1390.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bufotalin +3.264","Annotations":"Bufotalin [ C26 H36 O6, overall=80.04, db=80.04, CAS ID=471-95-4, KEGG ID=C16923, METLIN ID=71435 ]","CAS Number":"471-95-4","ChEBI ID":"","Compound Name":"Bufotalin +3.264","Ionization mode":"+","Mass":"444.2506","Retention Time":"3.264","Score":"80.04","KEGG ID":"C16923","MS1 Composite Spectrum":"(445.2579, 3407.34)(446.2622, 888.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Butralin +6.9285","Annotations":"Butralin [ C14 H21 N3 O4, overall=79.29, db=79.29, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ]","CAS Number":"33629-47-9","ChEBI ID":"","Compound Name":"Butralin +6.9285","Ionization mode":"+","Mass":"312.1797","Retention Time":"6.9285","Score":"79.29","KEGG ID":"C18582","MS1 Composite Spectrum":"(313.187, 3730.16)(314.1893, 833.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Byakangelicin","Annotations":"Byakangelicin [ C17 H18 O7, overall=39.89, db=39.89, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ]","CAS Number":"482-25-7","ChEBI ID":"","Compound Name":"Byakangelicin","Ionization mode":"+","Mass":"334.1031","Retention Time":"6.1759996","Score":"39.89","KEGG ID":"C09141","MS1 Composite Spectrum":"(357.0916, 1227.41)(335.1109, 1921.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H17 N5 O3","Annotations":"[ C10 H17 N5 O3, overall=41.89, db=0.00, mfg=83.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H17 N5 O3","Ionization mode":"+","Mass":"255.1324","Retention Time":"2.8325","Score":"41.89","KEGG ID":"","MS1 Composite Spectrum":"(256.1396, 12285.57)(257.1422, 1799.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H17 N5 O3 +2.6525","Annotations":"[ C10 H17 N5 O3, overall=41.42, db=0.00, mfg=82.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H17 N5 O3 +2.6525","Ionization mode":"+","Mass":"255.1327","Retention Time":"2.6525","Score":"41.42","KEGG ID":"","MS1 Composite Spectrum":"(256.14, 5773.86)(257.1439, 875.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H18 N2 O S","Annotations":"[ C10 H18 N2 O S, overall=49.09, db=0.00, mfg=98.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H18 N2 O S","Ionization mode":"+","Mass":"214.1144","Retention Time":"8.0765","Score":"49.09","KEGG ID":"","MS1 Composite Spectrum":"(215.1217, 233134.53)(216.1246, 25773.28)(217.1194, 11472.68)(218.126, 1478.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H19 N5 O2","Annotations":"[ C10 H19 N5 O2, overall=43.46, db=0.00, mfg=86.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H19 N5 O2","Ionization mode":"+","Mass":"241.1541","Retention Time":"9.046499","Score":"43.46","KEGG ID":"","MS1 Composite Spectrum":"(242.1614, 19545.82)(243.1643, 2551.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H24 N6 O","Annotations":"[ C10 H24 N6 O, overall=39.44, db=0.00, mfg=78.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H24 N6 O","Ionization mode":"+","Mass":"244.2005","Retention Time":"1.3305","Score":"39.44","KEGG ID":"","MS1 Composite Spectrum":"(245.2078, 7367.9)(246.2099, 1361.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H24 N6 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H15 N2 O S","Annotations":"[ C11 H15 N2 O S, overall=41.42, db=0.00, mfg=82.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H15 N2 O S","Ionization mode":"+","Mass":"223.0907","Retention Time":"7.7025003","Score":"41.42","KEGG ID":"","MS1 Composite Spectrum":"(224.098, 19103.42)(225.1022, 3318.16)(226.1019, 1372.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H15 N3 O4 S","Annotations":"[ C11 H15 N3 O4 S, overall=49.37, db=0.00, mfg=98.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H15 N3 O4 S","Ionization mode":"+","Mass":"285.0786","Retention Time":"6.2745","Score":"49.37","KEGG ID":"","MS1 Composite Spectrum":"(308.0672, 1480.41)(286.0859, 166770.75)(287.0889, 22884.84)(288.0849, 8123.68)(289.0855, 842.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N3 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H20 N2 O3 S","Annotations":"[ C11 H20 N2 O3 S, overall=46.73, db=0.00, mfg=93.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H20 N2 O3 S","Ionization mode":"+","Mass":"260.1202","Retention Time":"1.824","Score":"46.73","KEGG ID":"","MS1 Composite Spectrum":"(261.1275, 8007.49)(262.1309, 1286.64)(263.1246, 706.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H22 N4 O3","Annotations":"[ C11 H22 N4 O3, overall=38.82, db=0.00, mfg=77.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H22 N4 O3","Ionization mode":"+","Mass":"258.1692","Retention Time":"6.7644997","Score":"38.82","KEGG ID":"","MS1 Composite Spectrum":"(259.1765, 14726.87)(260.1811, 2651.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N4 O3","Frequency":"2","HMP ID":"","LMP 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Composite Spectrum":"(168.0584, 8645.35)(169.0636, 1503.55)(170.0549, 3278.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 Cl N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H11 N O2 S","Annotations":"[ C9 H11 N O2 S, overall=48.49, db=0.00, mfg=96.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H11 N O2 S","Ionization mode":"+","Mass":"197.051","Retention Time":"1.208","Score":"48.49","KEGG ID":"","MS1 Composite Spectrum":"(198.0583, 37642.25)(199.0622, 4600.18)(200.057, 1710.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H11 N O3 S","Annotations":"[ C9 H11 N O3 S, overall=48.76, db=0.00, mfg=97.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H11 N O3 S","Ionization mode":"+","Mass":"213.0466","Retention Time":"1.619","Score":"48.76","KEGG ID":"","MS1 Composite Spectrum":"(214.0539, 99227.51)(215.0568, 10657.55)(216.0514, 4476.91)(231.0808, 7581.6)(232.0837, 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H26 N10 O","Annotations":"[ C9 H26 N10 O, overall=40.23, db=0.00, mfg=80.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H26 N10 O","Ionization mode":"+","Mass":"290.2284","Retention Time":"9.1105","Score":"40.23","KEGG ID":"","MS1 Composite Spectrum":"(291.2357, 6107.77)(292.2388, 1069.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H26 N10 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H27 N10","Annotations":"[ C9 H27 N10, overall=40.68, db=0.00, mfg=81.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H27 N10","Ionization mode":"+","Mass":"275.2416","Retention Time":"8.9","Score":"40.68","KEGG ID":"","MS1 Composite Spectrum":"(276.2489, 18594.68)(277.2506, 1695.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H27 N10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3","Annotations":"[ C9 H3, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3","Ionization mode":"+","Mass":"111.0236","Retention Time":"7.7035","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(112.0308, 3902.55)(223.0544, 916.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Callytriol C","Annotations":"Callytriol C [ C23 H24 O3, overall=61.45, db=61.45, 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":"348.1724","Retention Time":"1.605","Score":"61.45","KEGG ID":"C17005","MS1 Composite Spectrum":"(349.1797, 3764.26)(350.1834, 842.28)(351.1781, 707.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Calomelanol G","Annotations":"Calomelanol G [ C25 H20 O7, overall=98.00, db=98.00, Lipid ID=LMPK12140353, METLIN ID=52837 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Calomelanol G","Ionization mode":"+","Mass":"449.1478","Retention Time":"1.498","Score":"98","KEGG ID":"","MS1 Composite Spectrum":"(450.1551, 9680.33)(451.1584, 2880.28)(452.1599, 700.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H20 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140353"},{"Metabolite":"Calycanthidine","Annotations":"Calycanthidine [ C23 H28 N4, overall=42.70, db=42.70, CAS ID=5516-85-8, KEGG ID=C09097, METLIN ID=67425 ]","CAS Number":"5516-85-8","ChEBI ID":"","Compound Name":"Calycanthidine","Ionization mode":"+","Mass":"180.116","Retention Time":"1.2135","Score":"42.7","KEGG ID":"C09097","MS1 Composite Spectrum":"(181.1221, 1187.18)(361.24, 1691.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Candimine","Annotations":"Candimine [ C18 H19 N O6, overall=64.85, db=64.85, CAS ID=24585-19-1, KEGG ID=C08520, METLIN ID=67040 ]","CAS Number":"24585-19-1","ChEBI ID":"","Compound Name":"Candimine","Ionization mode":"+","Mass":"345.1222","Retention Time":"2.392","Score":"64.85","KEGG ID":"C08520","MS1 Composite Spectrum":"(346.1295, 2105.18)(347.1326, 680.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Capillartemisin B","Annotations":"Capillartemisin B [ C19 H24 O4, overall=69.60, db=69.60, 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":"316.1661","Retention Time":"1.8085","Score":"69.6","KEGG ID":"C17795","MS1 Composite Spectrum":"(339.1553, 2630.55)(340.1608, 729.62)(317.1734, 1401.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Capryloylglycine +7.483","Annotations":"Capryloylglycine [ C10 H19 N O3, overall=85.61, db=85.61, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ]","CAS Number":"14246-53-8","ChEBI ID":"","Compound Name":"Capryloylglycine +7.483","Ionization mode":"+","Mass":"201.1366","Retention Time":"7.483","Score":"85.61","KEGG ID":"","MS1 Composite Spectrum":"(202.1437, 15117.48)(203.1472, 2083.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O3","Frequency":"2","HMP ID":"HMDB00832","LMP ID":""},{"Metabolite":"Cardiogenol C","Annotations":"Cardiogenol C [ C13 H16 N4 O2, overall=54.67, db=54.67, CAS ID=671225-39-1, METLIN ID=64802 ]","CAS Number":"671225-39-1","ChEBI ID":"","Compound Name":"Cardiogenol C","Ionization mode":"+","Mass":"277.1532","Retention Time":"2.808","Score":"54.67","KEGG ID":"","MS1 Composite Spectrum":"(278.1605, 2532.03)(279.1621, 1043.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carolinianine +4.4344997","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=78.44, db=78.44, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine +4.4344997","Ionization mode":"+","Mass":"276.1843","Retention Time":"4.4344997","Score":"78.44","KEGG ID":"C09856","MS1 Composite Spectrum":"(277.1917, 13154.96)(278.1955, 3048.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carpipramine","Annotations":"Carpipramine [ C28 H38 N4 O, overall=59.77, db=59.77, CAS ID=100482-23-3, KEGG ID=C12896, METLIN ID=69506 ]","CAS Number":"100482-23-3","ChEBI ID":"","Compound Name":"Carpipramine","Ionization mode":"+","Mass":"463.3307","Retention Time":"1.243","Score":"59.77","KEGG ID":"C12896","MS1 Composite Spectrum":"(464.338, 3452.87)(465.3364, 903.3)(466.3468, 1220.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol","Annotations":"Carteolol [ C16 H24 N2 O3, overall=80.08, db=80.08, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol","Ionization mode":"+","Mass":"292.1789","Retention Time":"1.44","Score":"80.08","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1866, 8614.06)(294.1873, 1169.26)(295.1903, 618.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol +7.7135","Annotations":"Carteolol [ C16 H24 N2 O3, overall=81.49, db=81.49, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +7.7135","Ionization mode":"+","Mass":"292.1787","Retention Time":"7.7135","Score":"81.49","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1859, 3564.96)(294.1904, 761.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Castanospermine +2.093","Annotations":"Castanospermine [ C8 H15 N O4, overall=50.96, db=50.96, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ]","CAS Number":"79831-76-8","ChEBI ID":"","Compound Name":"Castanospermine +2.093","Ionization mode":"+","Mass":"189.1008","Retention Time":"2.093","Score":"50.96","KEGG ID":"C02256","MS1 Composite Spectrum":"(190.1076, 3419.85)(191.114, 819.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cavinine +2.0180001","Annotations":"Cavinine [ C18 H21 N O6, overall=80.47, db=80.47, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ]","CAS Number":"58189-38-1","ChEBI ID":"","Compound Name":"Cavinine +2.0180001","Ionization mode":"+","Mass":"347.1373","Retention Time":"2.0180001","Score":"80.47","KEGG ID":"C08524","MS1 Composite Spectrum":"(348.1446, 5211.2)(349.1466, 1204.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10449","Annotations":"CAY10449 [ C19 H21 N3 O2, overall=81.48, db=81.48, METLIN ID=44915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CAY10449","Ionization mode":"+","Mass":"323.1634","Retention Time":"4.3234997","Score":"81.48","KEGG ID":"","MS1 Composite Spectrum":"(324.1707, 16280.0)(325.1736, 4260.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10492 +2.2529998","Annotations":"CAY10492 [ C17 H22 N3 O2, overall=76.25, db=76.25, CAS ID=252978-89-5, METLIN ID=44967 ]","CAS Number":"252978-89-5","ChEBI ID":"","Compound Name":"CAY10492 +2.2529998","Ionization mode":"+","Mass":"322.1531","Retention Time":"2.2529998","Score":"76.25","KEGG ID":"","MS1 Composite Spectrum":"(323.1604, 4112.79)(324.1618, 1041.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10506","Annotations":"CAY10506 [ C20 H26 N2 O4 S3, overall=52.81, db=52.81, 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":"2.0015001","Score":"52.81","KEGG ID":"","MS1 Composite Spectrum":"(455.1147, 5067.68)(456.1161, 1891.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10506 +2.0825","Annotations":"CAY10506 [ C20 H26 N2 O4 S3, overall=55.82, db=55.82, CAS ID=292615-75-9, METLIN ID=45162 ]","CAS Number":"292615-75-9","ChEBI ID":"","Compound Name":"CAY10506 +2.0825","Ionization mode":"+","Mass":"454.107","Retention Time":"2.0825","Score":"55.82","KEGG ID":"","MS1 Composite Spectrum":"(455.1139, 3234.75)(456.1171, 1622.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cefoxitin","Annotations":"Cefoxitin [ C16 H17 N3 O7 S2, overall=57.15, db=57.15, CAS ID=35607-66-0, KEGG ID=C06887, METLIN ID=1591 ]","CAS Number":"35607-66-0","ChEBI ID":"","Compound Name":"Cefoxitin","Ionization mode":"+","Mass":"444.0762","Retention Time":"7.7005","Score":"57.15","KEGG ID":"C06887","MS1 Composite Spectrum":"(445.083, 3866.03)(446.0861, 1050.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N3 O7 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cer(d18:1/18:1(11Z))","Annotations":"Cer(d18:1/18:1(11Z)) [ C36 H69 N O3, overall=72.61, db=72.61, METLIN ID=62477, HMP ID=HMDB11774 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(d18:1/18:1(11Z))","Ionization mode":"+","Mass":"580.5541","Retention Time":"1.2114999","Score":"72.61","KEGG ID":"","MS1 Composite Spectrum":"(581.5609, 2680.04)(582.5634, 903.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H69 N O3","Frequency":"2","HMP ID":"HMDB11774","LMP ID":""},{"Metabolite":"Cer(d18:2/20:0)","Annotations":"Cer(d18:2/20:0) [ C38 H73 N O3, overall=60.87, db=60.87, Lipid ID=LMSP02010026, METLIN ID=83725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cer(d18:2/20:0)","Ionization mode":"+","Mass":"608.5845","Retention Time":"1.208","Score":"60.87","KEGG ID":"","MS1 Composite Spectrum":"(609.5926, 2264.9)(610.5943, 1281.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H73 N O3","Frequency":"2","HMP ID":"","LMP ID":"LMSP02010026"},{"Metabolite":"CGH 2466","Annotations":"CGH 2466 [ C14 H9 Cl2 N3 S, overall=43.87, db=43.87, CAS ID=252198-68-8, KEGG ID=C14128, METLIN ID=69820 ]","CAS Number":"252198-68-8","ChEBI ID":"","Compound Name":"CGH 2466","Ionization mode":"+","Mass":"320.9919","Retention Time":"2.916","Score":"43.87","KEGG ID":"C14128","MS1 Composite Spectrum":"(321.9992, 2259.46)(323.0006, 673.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl2 N3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Chamazulene","Annotations":"Chamazulene [ C14 H16, overall=57.79, db=57.79, KEGG ID=C09633, METLIN ID=41200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chamazulene","Ionization mode":"+","Mass":"206.1058","Retention Time":"1.2055","Score":"57.79","KEGG ID":"C09633","MS1 Composite Spectrum":"(207.1131, 3415.08)(208.1215, 938.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cholest-5-ene","Annotations":"Cholest-5-ene [ C27 H46, overall=76.02, db=76.02, Lipid ID=LMST01010243, KEGG ID=C05416, METLIN ID=57681 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholest-5-ene","Ionization mode":"+","Mass":"387.3863","Retention Time":"3.8055","Score":"76.02","KEGG ID":"C05416","MS1 Composite Spectrum":"(388.3946, 2591.09)(389.3964, 896.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46","Frequency":"2","HMP ID":"","LMP ID":"LMST01010243"},{"Metabolite":"Cholic acid glucuronide","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=50.71, db=50.71, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide","Ionization mode":"+","Mass":"606.3053","Retention Time":"3.236","Score":"50.71","KEGG ID":"","MS1 Composite Spectrum":"(607.3123, 4835.91)(608.316, 2050.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"2","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"Cholic acid glucuronide +3.6834998","Annotations":"Cholic acid glucuronide [ C30 H48 O11, overall=40.06, db=40.06, Lipid ID=LMST05010044, METLIN ID=57962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cholic acid glucuronide +3.6834998","Ionization mode":"+","Mass":"606.3051","Retention Time":"3.6834998","Score":"40.06","KEGG ID":"","MS1 Composite Spectrum":"(607.3127, 2250.8)(608.3161, 913.84)(609.3243, 706.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O11","Frequency":"2","HMP ID":"","LMP ID":"LMST05010044"},{"Metabolite":"ciclopirox","Annotations":"ciclopirox [ C12 H17 N O2, overall=72.42, db=72.42, CAS ID=29342-05-0, METLIN ID=3961 ]","CAS Number":"29342-05-0","ChEBI ID":"","Compound Name":"ciclopirox","Ionization mode":"+","Mass":"229.107","Retention Time":"6.1285","Score":"72.42","KEGG ID":"","MS1 Composite Spectrum":"(230.1143, 4966.04)(231.1261, 878.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"cimicifoetiside B","Annotations":"cimicifoetiside B [ C39 H60 O11, overall=57.31, db=57.31, Lipid ID=LMST01100007, METLIN ID=57767 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cimicifoetiside B","Ionization mode":"+","Mass":"726.3987","Retention Time":"1.118","Score":"57.31","KEGG ID":"","MS1 Composite Spectrum":"(727.4059, 7240.26)(728.41, 2843.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H60 O11","Frequency":"2","HMP ID":"","LMP ID":"LMST01100007"},{"Metabolite":"cis-Caryophyllene +1.087","Annotations":"cis-Caryophyllene [ C14 H22, overall=85.98, db=85.98, CAS ID=13877-93-5, METLIN ID=44280 ]","CAS Number":"13877-93-5","ChEBI ID":"","Compound Name":"cis-Caryophyllene +1.087","Ionization mode":"+","Mass":"190.1721","Retention Time":"1.087","Score":"85.98","KEGG ID":"","MS1 Composite Spectrum":"(191.1794, 23253.94)(192.1829, 4122.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Chlorobenzene dihydrodiol","Annotations":"cis-Chlorobenzene dihydrodiol [ C6 H4 Cl4 O2, overall=41.70, db=41.70, KEGG ID=C18238, METLIN ID=72084 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Chlorobenzene dihydrodiol","Ionization mode":"+","Mass":"247.898","Retention Time":"2.1275","Score":"41.7","KEGG ID":"C18238","MS1 Composite Spectrum":"(248.9055, 1046.08)(265.9316, 1170.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Convolamine","Annotations":"Convolamine [ C17 H23 N O4, overall=53.31, db=53.31, CAS ID=500-56-1, KEGG ID=C10854, METLIN ID=68632 ]","CAS Number":"500-56-1","ChEBI ID":"","Compound Name":"Convolamine","Ionization mode":"+","Mass":"305.1626","Retention Time":"1.273","Score":"53.31","KEGG ID":"C10854","MS1 Composite Spectrum":"(306.1702, 2391.22)(307.1845, 625.27)(308.1579, 513.82)(323.1931, 697.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Convoline","Annotations":"Convoline [ C16 H21 N O5, overall=63.76, db=63.76, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ]","CAS Number":"89783-61-9","ChEBI ID":"","Compound Name":"Convoline","Ionization mode":"+","Mass":"307.1444","Retention Time":"8.218","Score":"63.76","KEGG ID":"C10855","MS1 Composite Spectrum":"(308.1517, 15025.75)(309.1528, 2082.69)(615.2948, 4420.65)(616.2995, 1611.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"coumarin-SAHA","Annotations":"coumarin-SAHA [ C18 H22 N2 O5, overall=82.08, db=82.08, METLIN ID=64949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"coumarin-SAHA","Ionization mode":"+","Mass":"346.153","Retention Time":"1.3295","Score":"82.08","KEGG ID":"","MS1 Composite Spectrum":"(369.1427, 1218.93)(347.1602, 13425.44)(348.163, 3198.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CPA(18:0)","Annotations":"CPA(18:0) [ C21 H41 O6 P, overall=67.77, db=67.77, Lipid ID=LMGP00000055, METLIN ID=75588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CPA(18:0)","Ionization mode":"+","Mass":"442.247","Retention Time":"4.26","Score":"67.77","KEGG ID":"","MS1 Composite Spectrum":"(443.2527, 2638.03)(444.2554, 892.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H41 O6 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP00000055"},{"Metabolite":"Cryptophycin 1","Annotations":"Cryptophycin 1 [ C35 H43 Cl N2 O8, overall=38.23, db=38.23, CAS ID=124689-65-2, KEGG ID=C16877, METLIN ID=71402 ]","CAS Number":"124689-65-2","ChEBI ID":"","Compound Name":"Cryptophycin 1","Ionization mode":"+","Mass":"676.2574","Retention Time":"1.4755","Score":"38.23","KEGG ID":"C16877","MS1 Composite Spectrum":"(677.264, 2454.24)(678.2682, 1242.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H43 Cl N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cycleanine +1.8385","Annotations":"Cycleanine [ C38 H42 N2 O6, overall=42.35, db=42.35, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ]","CAS Number":"518-94-5","ChEBI ID":"","Compound Name":"Cycleanine +1.8385","Ionization mode":"+","Mass":"622.2995","Retention Time":"1.8385","Score":"42.35","KEGG ID":"C17387","MS1 Composite Spectrum":"(623.3067, 2392.01)(624.3116, 1228.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H42 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclopentanone","Annotations":"Cyclopentanone [ C5 H8 O, overall=44.95, db=44.95, CAS ID=120-92-3, KEGG ID=C00557, METLIN ID=65520 ]","CAS Number":"120-92-3","ChEBI ID":"","Compound Name":"Cyclopentanone","Ionization mode":"+","Mass":"84.0578","Retention Time":"1.1035","Score":"44.95","KEGG ID":"C00557","MS1 Composite Spectrum":"(191.1064, 761.34)(85.0653, 862.53)(169.1229, 1788.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"d-Dethiobiotin","Annotations":"d-Dethiobiotin [ C10 H18 N2 O3, overall=55.12, db=55.12, 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":"214.1321","Retention Time":"6.6879997","Score":"55.12","KEGG ID":"C01909","MS1 Composite Spectrum":"(215.1394, 3716.37)(216.1398, 1035.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O3","Frequency":"2","HMP ID":"HMDB03581","LMP ID":""},{"Metabolite":"Dehydroabietamide","Annotations":"Dehydroabietamide [ C20 H29 N O, overall=56.17, db=56.17, CAS ID=, METLIN ID=44500 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydroabietamide","Ionization mode":"+","Mass":"321.2049","Retention Time":"7.6605","Score":"56.17","KEGG ID":"","MS1 Composite Spectrum":"(322.2122, 3851.06)(323.2143, 1228.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydroandrosterone +1.1034999","Annotations":"Dehydroandrosterone [ C19 H28 O2, overall=60.39, db=60.39, Lipid ID=LMST02020103, METLIN ID=57833 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydroandrosterone +1.1034999","Ionization mode":"+","Mass":"288.2095","Retention Time":"1.1034999","Score":"60.39","KEGG ID":"","MS1 Composite Spectrum":"(289.2167, 7490.31)(290.2137, 2240.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O2","Frequency":"2","HMP ID":"","LMP ID":"LMST02020103"},{"Metabolite":"Dehydrofalcarinol","Annotations":"Dehydrofalcarinol [ C17 H22 O, overall=99.56, db=99.56, KEGG ID=C17716, METLIN ID=71874 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydrofalcarinol","Ionization mode":"+","Mass":"259.1938","Retention Time":"4.4575","Score":"99.56","KEGG ID":"C17716","MS1 Composite Spectrum":"(260.201, 51481.55)(261.2041, 10310.52)(262.2054, 1187.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Demissine","Annotations":"Demissine [ C50 H83 N O20, overall=91.31, db=91.31, CAS ID=6077-69-6, KEGG ID=C10803, METLIN ID=68591 ]","CAS Number":"6077-69-6","ChEBI ID":"","Compound Name":"Demissine","Ionization mode":"+","Mass":"1017.5495","Retention Time":"1.079","Score":"91.31","KEGG ID":"C10803","MS1 Composite Spectrum":"(1018.5567, 4524.34)(1019.5606, 2681.71)(1020.5626, 1099.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H83 N O20","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxymiroestrol +1.077","Annotations":"Deoxymiroestrol [ C20 H22 O5, overall=63.54, db=63.54, KEGG ID=C18164, METLIN ID=72068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deoxymiroestrol +1.077","Ionization mode":"+","Mass":"359.1744","Retention Time":"1.077","Score":"63.54","KEGG ID":"C18164","MS1 Composite Spectrum":"(360.1817, 1183.98)(361.1873, 869.13)(362.1854, 1989.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Depdecin","Annotations":"Depdecin [ C11 H16 O5, overall=77.10, db=77.10, Lipid ID=LMFA05000013, METLIN ID=36470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Depdecin","Ionization mode":"+","Mass":"228.0997","Retention Time":"1.5365","Score":"77.1","KEGG ID":"","MS1 Composite Spectrum":"(229.1069, 5108.34)(230.1106, 951.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000013"},{"Metabolite":"Desacetylcolchicine","Annotations":"Desacetylcolchicine [ C20 H23 N O5, overall=72.73, db=72.73, CAS ID=3476-50-4, KEGG ID=C16712, METLIN ID=1913 ]","CAS Number":"3476-50-4","ChEBI ID":"","Compound Name":"Desacetylcolchicine","Ionization mode":"+","Mass":"374.1843","Retention Time":"1.428","Score":"72.73","KEGG ID":"C16712","MS1 Composite Spectrum":"(375.1916, 5959.07)(376.1994, 1330.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Desethylchloroquine","Annotations":"Desethylchloroquine [ C16 H22 Cl N3, overall=74.38, db=74.38, CAS ID=1476-52-4, METLIN ID=1727 ]","CAS Number":"1476-52-4","ChEBI ID":"","Compound Name":"Desethylchloroquine","Ionization mode":"+","Mass":"291.1477","Retention Time":"1.6159999","Score":"74.38","KEGG ID":"","MS1 Composite Spectrum":"(292.1552, 3766.43)(293.1585, 940.26)(294.158, 1201.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 Cl N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyl rosuvastatin","Annotations":"Desmethyl rosuvastatin [ C21 H26 F N3 O6 S, overall=50.10, db=50.10, CAS ID=371775-74-5, METLIN ID=85034 ]","CAS Number":"371775-74-5","ChEBI ID":"","Compound Name":"Desmethyl rosuvastatin","Ionization mode":"+","Mass":"489.1369","Retention Time":"6.061","Score":"50.1","KEGG ID":"","MS1 Composite Spectrum":"(490.1442, 2734.25)(491.1404, 1616.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 F N3 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldescarbamoylnovobiocin","Annotations":"Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=46.25, db=46.25, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyldescarbamoylnovobiocin","Ionization mode":"+","Mass":"572.2328","Retention Time":"1.2475","Score":"46.25","KEGG ID":"C12475","MS1 Composite Spectrum":"(573.24, 2323.43)(574.2421, 1085.93)(575.247, 815.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H33 N O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=84.95, db=84.95, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride","Ionization mode":"+","Mass":"346.0876","Retention Time":"2.612","Score":"84.95","KEGG ID":"C04420","MS1 Composite Spectrum":"(347.095, 13949.52)(348.0984, 1763.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)","Annotations":"DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0) [ C37 H64 O5, overall=72.37, db=72.37, METLIN ID=58688, HMP ID=HMDB07053 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)","Ionization mode":"+","Mass":"605.5006","Retention Time":"1.067","Score":"72.37","KEGG ID":"","MS1 Composite Spectrum":"(606.5092, 2462.43)(607.5139, 879.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H64 O5","Frequency":"2","HMP ID":"HMDB07053","LMP ID":""},{"Metabolite":"DG(18:0/22:1(13Z)/0:0)[iso2]","Annotations":"DG(18:0/22:1(13Z)/0:0)[iso2] [ C43 H82 O5, overall=66.85, db=66.85, Lipid ID=LMGL02010157, CAS ID=, METLIN ID=4499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:0/22:1(13Z)/0:0)[iso2]","Ionization mode":"+","Mass":"695.6418","Retention Time":"3.7354999","Score":"66.85","KEGG ID":"","MS1 Composite Spectrum":"(696.6491, 2903.75)(697.6528, 1407.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H82 O5","Frequency":"2","HMP ID":"","LMP ID":"LMGL02010157"},{"Metabolite":"DG(18:1(11Z)/18:2(9Z,12Z)/0:0)","Annotations":"DG(18:1(11Z)/18:2(9Z,12Z)/0:0) [ C39 H70 O5, overall=59.92, db=59.92, METLIN ID=58772, HMP ID=HMDB07190 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:1(11Z)/18:2(9Z,12Z)/0:0)","Ionization mode":"+","Mass":"640.5038","Retention Time":"3.201","Score":"59.92","KEGG ID":"","MS1 Composite Spectrum":"(641.5089, 1537.42)(642.5133, 740.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H70 O5","Frequency":"2","HMP ID":"HMDB07190","LMP ID":""},{"Metabolite":"DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","Annotations":"DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C46 H78 O5, overall=66.74, db=66.74, Lipid ID=LMGL02010290, CAS ID=, METLIN ID=4665 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","Ionization mode":"+","Mass":"727.6116","Retention Time":"1.112","Score":"66.74","KEGG ID":"","MS1 Composite Spectrum":"(728.6189, 2324.06)(729.623, 1105.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H78 O5","Frequency":"2","HMP ID":"","LMP ID":"LMGL02010290"},{"Metabolite":"DG(O-16:0/18:1(9Z))","Annotations":"DG(O-16:0/18:1(9Z)) [ C37 H72 O4, overall=72.90, db=72.90, Lipid ID=LMGL02020001, CAS ID=, KEGG ID=C13862, METLIN ID=4696 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(O-16:0/18:1(9Z))","Ionization mode":"+","Mass":"597.569","Retention Time":"1.1110001","Score":"72.9","KEGG ID":"C13862","MS1 Composite Spectrum":"(598.5763, 2807.81)(599.5795, 1135.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H72 O4","Frequency":"2","HMP ID":"","LMP ID":"LMGL02020001"},{"Metabolite":"D-Glucose oxime","Annotations":"D-Glucose oxime [ C6 H13 N O6, overall=50.47, db=50.47, KEGG ID=C02264, METLIN ID=65741 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Glucose oxime","Ionization mode":"+","Mass":"195.0717","Retention Time":"1.2465","Score":"50.47","KEGG ID":"C02264","MS1 Composite Spectrum":"(196.079, 5124.23)(197.0858, 670.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"D-Glutamine","Annotations":"D-Glutamine [ C5 H10 N2 O3, overall=77.38, db=77.38, 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":"146.0694","Retention Time":"2.8895001","Score":"77.38","KEGG ID":"C00819","MS1 Composite Spectrum":"(169.0599, 2997.01)(147.0764, 14928.24)(148.0865, 853.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=84.87, db=84.87, 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":"202.0846","Retention Time":"2.2919998","Score":"84.87","KEGG ID":"C04067","MS1 Composite Spectrum":"(203.0917, 10490.39)(204.0953, 969.02)(205.088, 600.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylcarbamazine","Annotations":"Diethylcarbamazine [ C10 H21 N3 O, overall=87.64, db=87.64, CAS ID=90-89-1, KEGG ID=C07968, METLIN ID=2004 ]","CAS Number":"90-89-1","ChEBI ID":"","Compound Name":"Diethylcarbamazine","Ionization mode":"+","Mass":"199.1686","Retention Time":"8.5875","Score":"87.64","KEGG ID":"C07968","MS1 Composite Spectrum":"(200.1759, 5838.62)(201.1788, 703.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylcarbamazine +4.625","Annotations":"Diethylcarbamazine [ C10 H21 N3 O, overall=86.56, db=86.56, CAS ID=90-89-1, KEGG ID=C07968, METLIN ID=2004 ]","CAS Number":"90-89-1","ChEBI ID":"","Compound Name":"Diethylcarbamazine +4.625","Ionization mode":"+","Mass":"199.1686","Retention Time":"4.625","Score":"86.56","KEGG ID":"C07968","MS1 Composite Spectrum":"(200.1758, 9493.27)(201.1794, 1188.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylene glycol +7.8655","Annotations":"Diethylene glycol [ C4 H10 O3, overall=85.02, db=85.02, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ]","CAS Number":"111-46-6","ChEBI ID":"","Compound Name":"Diethylene glycol +7.8655","Ionization mode":"+","Mass":"128.0445","Retention Time":"7.8655","Score":"85.02","KEGG ID":"C14689","MS1 Composite Spectrum":"(129.0518, 13103.48)(130.0564, 781.48)(257.0959, 3733.23)(258.0985, 804.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihomo-PGI2","Annotations":"Dihomo-PGI2 [ C22 H36 O5, overall=68.90, db=68.90, Lipid ID=LMFA03010195, METLIN ID=45950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihomo-PGI2","Ionization mode":"+","Mass":"380.2558","Retention Time":"1.338","Score":"68.9","KEGG ID":"","MS1 Composite Spectrum":"(381.2631, 1540.39)(382.2663, 674.6)(383.2678, 515.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010195"},{"Metabolite":"Dihydrocelastryl Diacetate","Annotations":"Dihydrocelastryl Diacetate [ C33 H44 O6, overall=68.00, db=68.00, CAS ID=, METLIN ID=44211 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrocelastryl Diacetate","Ionization mode":"+","Mass":"553.3418","Retention Time":"1.2435","Score":"68","KEGG ID":"","MS1 Composite Spectrum":"(554.3491, 4111.79)(555.3517, 1738.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydromacarpine","Annotations":"Dihydromacarpine [ C22 H19 N O6, overall=78.55, db=78.55, CAS ID=77785-12-7, KEGG ID=C05316, METLIN ID=64389 ]","CAS Number":"77785-12-7","ChEBI ID":"","Compound Name":"Dihydromacarpine","Ionization mode":"+","Mass":"410.1483","Retention Time":"2.0085","Score":"78.55","KEGG ID":"C05316","MS1 Composite Spectrum":"(411.1556, 3180.28)(412.1579, 909.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H19 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 +1.9895","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=79.39, db=79.39, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 +1.9895","Ionization mode":"+","Mass":"324.1689","Retention Time":"1.9895","Score":"79.39","KEGG ID":"","MS1 Composite Spectrum":"(325.1761, 5382.38)(326.1777, 1192.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +7.2174997","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=70.49, db=70.49, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +7.2174997","Ionization mode":"+","Mass":"268.1426","Retention Time":"7.2174997","Score":"70.49","KEGG ID":"","MS1 Composite Spectrum":"(269.1499, 5146.77)(270.1528, 1284.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +1.4595001","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=59.02, db=59.02, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +1.4595001","Ionization mode":"+","Mass":"588.2945","Retention Time":"1.4595001","Score":"59.02","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3017, 2693.67)(590.3061, 1756.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +2.828","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=36.00, db=36.00, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +2.828","Ionization mode":"+","Mass":"588.2947","Retention Time":"2.828","Score":"36","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3036, 1540.19)(590.3045, 907.52)(591.3167, 1971.16)(592.3204, 257.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +5.998","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=61.05, db=61.05, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +5.998","Ionization mode":"+","Mass":"588.2938","Retention Time":"5.998","Score":"61.05","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3011, 3937.47)(590.308, 1864.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenylcarbazide +1.3025","Annotations":"Diphenylcarbazide [ C13 H14 N4 O, overall=52.04, db=52.04, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ]","CAS Number":"140-22-7","ChEBI ID":"","Compound Name":"Diphenylcarbazide +1.3025","Ionization mode":"+","Mass":"259.1418","Retention Time":"1.3025","Score":"52.04","KEGG ID":"C11232","MS1 Composite Spectrum":"(260.1489, 5221.68)(261.1497, 1355.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O","Frequency":"2","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=85.62, db=85.62, CAS ID=, METLIN ID=84957 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dodeca-2(e),4(e)-dienoic acid isobutylamide","Ionization mode":"+","Mass":"268.2518","Retention Time":"4.756","Score":"85.62","KEGG ID":"","MS1 Composite Spectrum":"(269.2588, 33913.8)(270.2624, 5467.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dodecanol","Annotations":"Dodecanol [ C12 H26 O, overall=48.77, db=48.77, Lipid ID=LMFA05000001, CAS ID=112-53-8, KEGG ID=C02277, METLIN ID=34482 ]","CAS Number":"112-53-8","ChEBI ID":"","Compound Name":"Dodecanol","Ionization mode":"+","Mass":"208.183","Retention Time":"1.1205","Score":"48.77","KEGG ID":"C02277","MS1 Composite Spectrum":"(209.1851, 12992.07)(210.191, 2883.6)(417.3667, 618.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000001"},{"Metabolite":"Doisynoestrol","Annotations":"Doisynoestrol [ C19 H22 O3, overall=40.89, db=40.89, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol","Ionization mode":"+","Mass":"298.1579","Retention Time":"1.4745","Score":"40.89","KEGG ID":"C15453","MS1 Composite Spectrum":"(299.1652, 3820.04)(300.1671, 1268.86)(301.1543, 1212.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol +2.0085","Annotations":"Doisynoestrol [ C19 H22 O3, overall=77.64, db=77.64, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol +2.0085","Ionization mode":"+","Mass":"298.1576","Retention Time":"2.0085","Score":"77.64","KEGG ID":"C15453","MS1 Composite Spectrum":"(299.1649, 3610.47)(300.1679, 952.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dopamine glucuronide","Annotations":"Dopamine glucuronide [ C14 H19 N O8, overall=68.81, db=68.81, CAS ID=38632-24-5, KEGG ID=C03033, METLIN ID=61651, HMP ID=HMDB10329 ]","CAS Number":"38632-24-5","ChEBI ID":"","Compound Name":"Dopamine glucuronide","Ionization mode":"+","Mass":"329.1086","Retention Time":"6.434","Score":"68.81","KEGG ID":"C03033","MS1 Composite Spectrum":"(330.1159, 4957.8)(331.1196, 875.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O8","Frequency":"2","HMP ID":"HMDB10329","LMP ID":""},{"Metabolite":"Dopamine glucuronide +6.818","Annotations":"Dopamine glucuronide [ C14 H19 N O8, overall=50.35, db=50.35, CAS ID=38632-24-5, KEGG ID=C03033, METLIN ID=61651, HMP ID=HMDB10329 ]","CAS Number":"38632-24-5","ChEBI ID":"","Compound Name":"Dopamine glucuronide +6.818","Ionization mode":"+","Mass":"329.1081","Retention Time":"6.818","Score":"50.35","KEGG ID":"C03033","MS1 Composite Spectrum":"(330.1154, 5102.64)(331.1192, 1300.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O8","Frequency":"2","HMP ID":"HMDB10329","LMP ID":""},{"Metabolite":"Doxepin","Annotations":"Doxepin [ C19 H21 N O, overall=70.13, db=70.13, CAS ID=1668-19-5, KEGG ID=C06971, METLIN ID=2463 ]","CAS Number":"1668-19-5","ChEBI ID":"","Compound Name":"Doxepin","Ionization mode":"+","Mass":"301.1446","Retention Time":"8.731","Score":"70.13","KEGG ID":"C06971","MS1 Composite Spectrum":"(302.1517, 11205.67)(303.1525, 1509.82)(603.2952, 1245.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"D-Phenyllactic acid","Annotations":"D-Phenyllactic acid [ C9 H10 O3, overall=63.14, db=63.14, METLIN ID=5547, HMP ID=HMDB00563 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phenyllactic acid","Ionization mode":"+","Mass":"166.0641","Retention Time":"2.3765001","Score":"63.14","KEGG ID":"","MS1 Composite Spectrum":"(167.0714, 10485.19)(168.0727, 2051.66)(169.0702, 904.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O3","Frequency":"2","HMP ID":"HMDB00563","LMP ID":""},{"Metabolite":"Ectoine","Annotations":"Ectoine [ C6 H10 N2 O2, overall=79.55, db=79.55, CAS ID=96702-03-3, KEGG ID=C06231, METLIN ID=43384 ]","CAS Number":"96702-03-3","ChEBI ID":"","Compound Name":"Ectoine","Ionization mode":"+","Mass":"142.0736","Retention Time":"7.5264997","Score":"79.55","KEGG ID":"C06231","MS1 Composite Spectrum":"(143.0809, 12270.56)(144.0829, 1341.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"emedastine","Annotations":"emedastine [ C17 H26 N4 O, overall=64.34, db=64.34, CAS ID=, KEGG ID=C07785, METLIN ID=4008 ]","CAS Number":"","ChEBI ID":"","Compound Name":"emedastine","Ionization mode":"+","Mass":"302.2106","Retention Time":"1.29","Score":"64.34","KEGG ID":"C07785","MS1 Composite Spectrum":"(325.1994, 2461.74)(326.2023, 763.75)(303.2178, 3241.58)(304.2193, 1061.87)(320.2433, 1725.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Emopamil","Annotations":"Emopamil [ C23 H30 N2, overall=64.53, db=64.53, CAS ID=78370-13-5, KEGG ID=C13766, METLIN ID=62871, HMP ID=HMDB12224 ]","CAS Number":"78370-13-5","ChEBI ID":"","Compound Name":"Emopamil","Ionization mode":"+","Mass":"356.225","Retention Time":"3.9705","Score":"64.53","KEGG ID":"C13766","MS1 Composite Spectrum":"(357.2322, 5165.0)(358.2365, 1580.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N2","Frequency":"2","HMP ID":"HMDB12224","LMP ID":""},{"Metabolite":"Enicoflavine +6.347","Annotations":"Enicoflavine [ C10 H13 N O4, overall=66.99, db=66.99, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine +6.347","Ionization mode":"+","Mass":"211.0849","Retention Time":"6.347","Score":"66.99","KEGG ID":"C09946","MS1 Composite Spectrum":"(212.0922, 3389.73)(213.1001, 537.21)(229.1165, 599.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"ent-8-iso Prostaglandin F2?","Annotations":"ent-8-iso Prostaglandin F2? [ C20 H34 O5, overall=79.00, db=79.00, METLIN ID=45340 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-8-iso Prostaglandin F2?","Ionization mode":"+","Mass":"376.2222","Retention Time":"1.3365","Score":"79","KEGG ID":"","MS1 Composite Spectrum":"(377.2294, 6257.69)(378.2322, 1648.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"ent-Corey PG-Lactone Diol +1.6730001","Annotations":"ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=66.23, db=66.23, METLIN ID=64780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Corey PG-Lactone Diol +1.6730001","Ionization mode":"+","Mass":"268.1679","Retention Time":"1.6730001","Score":"66.23","KEGG ID":"","MS1 Composite Spectrum":"(269.1752, 6502.56)(270.1783, 1361.56)(271.1832, 1742.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ephedroxane","Annotations":"Ephedroxane [ C11 H13 N O2, overall=47.56, db=47.56, CAS ID=16251-46-0, KEGG ID=C17902, METLIN ID=71935 ]","CAS Number":"16251-46-0","ChEBI ID":"","Compound Name":"Ephedroxane","Ionization mode":"+","Mass":"191.0949","Retention Time":"6.5635","Score":"47.56","KEGG ID":"C17902","MS1 Composite Spectrum":"(192.1018, 2437.27)(209.1292, 1939.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Epinine","Annotations":"Epinine [ C9 H13 N O2, overall=82.68, db=82.68, CAS ID=501-15-5, KEGG ID=C07453, METLIN ID=66649 ]","CAS Number":"501-15-5","ChEBI ID":"","Compound Name":"Epinine","Ionization mode":"+","Mass":"167.0948","Retention Time":"3.215","Score":"82.68","KEGG ID":"C07453","MS1 Composite Spectrum":"(168.1021, 11197.92)(169.1038, 1365.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Epithienamycin B","Annotations":"Epithienamycin B [ C13 H16 N2 O5 S, overall=47.56, db=47.56, KEGG ID=C17396, METLIN ID=71661 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epithienamycin B","Ionization mode":"+","Mass":"312.078","Retention Time":"4.0550003","Score":"47.56","KEGG ID":"C17396","MS1 Composite Spectrum":"(335.0673, 3178.13)(313.0854, 4018.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Epoxy (4,5?)-4,5-Dihydrosantonin","Annotations":"Epoxy (4,5?)-4,5-Dihydrosantonin [ C15 H18 O4, overall=79.61, db=79.61, CAS ID=, METLIN ID=43595 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epoxy (4,5?)-4,5-Dihydrosantonin","Ionization mode":"+","Mass":"262.1208","Retention Time":"1.339","Score":"79.61","KEGG ID":"","MS1 Composite Spectrum":"(263.1281, 10254.89)(264.1337, 1710.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Estradiol-17-phenylpropionate","Annotations":"Estradiol-17-phenylpropionate [ C27 H32 O3, overall=81.06, db=81.06, 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":"426.2183","Retention Time":"1.1835","Score":"81.06","KEGG ID":"C14645","MS1 Composite Spectrum":"(427.2249, 3048.93)(428.2274, 850.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate +6.391","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=80.07, db=80.07, 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 +6.391","Ionization mode":"+","Mass":"215.1522","Retention Time":"6.391","Score":"80.07","KEGG ID":"C18830","MS1 Composite Spectrum":"(216.1594, 3963.54)(217.1633, 695.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl syringate","Annotations":"Ethyl syringate [ C11 H14 O5, overall=74.86, db=74.86, CAS ID=3943-80-4, METLIN ID=84963 ]","CAS Number":"3943-80-4","ChEBI ID":"","Compound Name":"Ethyl syringate","Ionization mode":"+","Mass":"243.1111","Retention Time":"3.4495","Score":"74.86","KEGG ID":"","MS1 Composite Spectrum":"(244.118, 5478.56)(245.1224, 1044.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl syringate +1.6365","Annotations":"Ethyl syringate [ C11 H14 O5, overall=52.54, db=52.54, CAS ID=3943-80-4, METLIN ID=84963 ]","CAS Number":"3943-80-4","ChEBI ID":"","Compound Name":"Ethyl syringate +1.6365","Ionization mode":"+","Mass":"243.1114","Retention Time":"1.6365","Score":"52.54","KEGG ID":"","MS1 Composite Spectrum":"(244.1193, 1546.01)(245.1282, 768.89)(246.1194, 2681.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-imidazole carboxylate","Annotations":"Ethyl-imidazole carboxylate [ C6 H8 N2 O2, overall=63.45, db=63.45, CAS ID=23785-21-9, METLIN ID=2646 ]","CAS Number":"23785-21-9","ChEBI ID":"","Compound Name":"Ethyl-imidazole carboxylate","Ionization mode":"+","Mass":"140.0585","Retention Time":"7.7165","Score":"63.45","KEGG ID":"","MS1 Composite Spectrum":"(141.0658, 5365.63)(142.0676, 1024.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethylketocyclazocine","Annotations":"Ethylketocyclazocine [ C19 H25 N O2, overall=64.04, db=64.04, CAS ID=36292-66-7, KEGG ID=C11795, METLIN ID=69225 ]","CAS Number":"36292-66-7","ChEBI ID":"","Compound Name":"Ethylketocyclazocine","Ionization mode":"+","Mass":"321.1687","Retention Time":"1.4495001","Score":"64.04","KEGG ID":"C11795","MS1 Composite Spectrum":"(322.1762, 4821.3)(323.1824, 1457.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-p-coumarate","Annotations":"Ethyl-p-coumarate [ C11 H12 O3, overall=54.87, db=54.87, CAS ID=2979-06-8, METLIN ID=84964 ]","CAS Number":"6/8/2979","ChEBI ID":"","Compound Name":"Ethyl-p-coumarate","Ionization mode":"+","Mass":"192.0816","Retention Time":"1.7019999","Score":"54.87","KEGG ID":"","MS1 Composite Spectrum":"(215.0702, 2209.63)(193.0896, 2508.02)(210.1152, 7689.29)(211.1158, 726.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine","Annotations":"Fagomine [ C6 H13 N O3, overall=79.93, db=79.93, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine","Ionization mode":"+","Mass":"147.0896","Retention Time":"2.4685001","Score":"79.93","KEGG ID":"C10144","MS1 Composite Spectrum":"(148.0969, 5263.7)(149.0994, 624.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fampridine +5.4175","Annotations":"Fampridine [ C5 H6 N2, overall=65.12, db=65.12, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ]","CAS Number":"504-24-5","ChEBI ID":"","Compound Name":"Fampridine +5.4175","Ionization mode":"+","Mass":"94.0528","Retention Time":"5.4175","Score":"65.12","KEGG ID":"C13728","MS1 Composite Spectrum":"(95.0604, 4923.16)(96.0627, 884.59)(112.0866, 3817.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Farfugin A","Annotations":"Farfugin A [ C15 H18 O, overall=49.42, db=49.42, METLIN ID=53416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Farfugin A","Ionization mode":"+","Mass":"214.1346","Retention Time":"4.017","Score":"49.42","KEGG ID":"","MS1 Composite Spectrum":"(215.1408, 2450.32)(216.1539, 974.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fasoracetam","Annotations":"Fasoracetam [ C10 H16 N2 O2, overall=70.34, db=70.34, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ]","CAS Number":"110958-19-5","ChEBI ID":"","Compound Name":"Fasoracetam","Ionization mode":"+","Mass":"196.1214","Retention Time":"6.0889997","Score":"70.34","KEGG ID":"C13311","MS1 Composite Spectrum":"(197.1286, 5026.03)(198.1312, 1078.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Felbamate","Annotations":"Felbamate [ C11 H14 N2 O4, overall=80.49, db=80.49, CAS ID=25451-15-4, KEGG ID=C07501, METLIN ID=2654 ]","CAS Number":"25451-15-4","ChEBI ID":"","Compound Name":"Felbamate","Ionization mode":"+","Mass":"238.096","Retention Time":"1.8640001","Score":"80.49","KEGG ID":"C07501","MS1 Composite Spectrum":"(239.1032, 5176.25)(240.1056, 887.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fenuron","Annotations":"Fenuron [ C9 H12 N2 O, overall=77.27, db=77.27, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ]","CAS Number":"101-42-8","ChEBI ID":"","Compound Name":"Fenuron","Ionization mode":"+","Mass":"186.0756","Retention Time":"2.1564999","Score":"77.27","KEGG ID":"C11224","MS1 Composite Spectrum":"(187.0828, 42631.77)(188.0867, 3975.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ferimzone","Annotations":"Ferimzone [ C15 H18 N4, overall=47.60, db=47.60, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ]","CAS Number":"89269-64-7","ChEBI ID":"","Compound Name":"Ferimzone","Ionization mode":"+","Mass":"254.1525","Retention Time":"1.3645","Score":"47.6","KEGG ID":"C18579","MS1 Composite Spectrum":"(531.2918, 808.41)(255.1605, 1840.62)(526.3354, 894.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Filicin","Annotations":"Filicin [ C36 H44 O12, overall=53.82, db=53.82, CAS ID=4482-83-1, KEGG ID=C10693, METLIN ID=68501 ]","CAS Number":"4482-83-1","ChEBI ID":"","Compound Name":"Filicin","Ionization mode":"+","Mass":"668.2859","Retention Time":"5.9960003","Score":"53.82","KEGG ID":"C10693","MS1 Composite Spectrum":"(691.2755, 1209.25)(669.293, 1830.27)(670.2971, 953.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H44 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Flavoxate","Annotations":"Flavoxate [ C24 H25 N O4, overall=90.24, db=90.24, CAS ID=15301-69-6, KEGG ID=C07809, METLIN ID=66745 ]","CAS Number":"15301-69-6","ChEBI ID":"","Compound Name":"Flavoxate","Ionization mode":"+","Mass":"408.2051","Retention Time":"1.4725","Score":"90.24","KEGG ID":"C07809","MS1 Composite Spectrum":"(409.2123, 28119.33)(410.2157, 7428.32)(411.224, 2171.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H25 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fluenetil","Annotations":"Fluenetil [ C16 H15 F O2, overall=78.29, db=78.29, CAS ID=4301-50-2, KEGG ID=C19031, METLIN ID=72782 ]","CAS Number":"4301-50-2","ChEBI ID":"","Compound Name":"Fluenetil","Ionization mode":"+","Mass":"258.1047","Retention Time":"1.62","Score":"78.29","KEGG ID":"C19031","MS1 Composite Spectrum":"(281.0962, 714.25)(259.1119, 14776.12)(260.1177, 2872.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 F O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"flumethasone pivalate","Annotations":"flumethasone pivalate [ C27 H36 F2 O6, overall=60.39, db=60.39, CAS ID=2002-29-1, METLIN ID=4030 ]","CAS Number":"2002-29-1","ChEBI ID":"","Compound Name":"flumethasone pivalate","Ionization mode":"+","Mass":"511.2777","Retention Time":"2.0774999","Score":"60.39","KEGG ID":"","MS1 Composite Spectrum":"(512.2851, 7008.96)(513.2881, 2328.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"flumethasone pivalate +3.5254998","Annotations":"flumethasone pivalate [ C27 H36 F2 O6, overall=49.70, db=49.70, CAS ID=2002-29-1, METLIN ID=4030 ]","CAS Number":"2002-29-1","ChEBI ID":"","Compound Name":"flumethasone pivalate +3.5254998","Ionization mode":"+","Mass":"494.2512","Retention Time":"3.5254998","Score":"49.7","KEGG ID":"","MS1 Composite Spectrum":"(517.2397, 2036.18)(495.2585, 2386.01)(496.2613, 1231.09)(512.2865, 2992.76)(513.2882, 987.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol-O-glucuronide +6.056","Annotations":"Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=68.41, db=68.41, CAS ID=, METLIN ID=2773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol-O-glucuronide +6.056","Ionization mode":"+","Mass":"642.2346","Retention Time":"6.056","Score":"68.41","KEGG ID":"","MS1 Composite Spectrum":"(643.2411, 5910.43)(644.2438, 1854.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 F3 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine +6.495","Annotations":"Fluvoxamine [ C15 H21 F3 N2 O2, overall=47.85, db=47.85, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ]","CAS Number":"54739-18-3","ChEBI ID":"","Compound Name":"Fluvoxamine +6.495","Ionization mode":"+","Mass":"318.1575","Retention Time":"6.495","Score":"47.85","KEGG ID":"C07571","MS1 Composite Spectrum":"(319.1667, 1429.21)(637.3216, 2669.48)(638.3236, 1142.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 F3 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Formyl-5-hydroxykynurenamine","Annotations":"Formyl-5-hydroxykynurenamine [ C10 H12 N2 O3, overall=42.51, db=42.51, CAS ID=, KEGG ID=C05647, METLIN ID=63540 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Formyl-5-hydroxykynurenamine","Ionization mode":"+","Mass":"208.0853","Retention Time":"2.584","Score":"42.51","KEGG ID":"C05647","MS1 Composite Spectrum":"(209.0924, 4828.31)(210.1013, 1320.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fumonisin A1","Annotations":"Fumonisin A1 [ C36 H61 N O16, overall=67.39, db=67.39, Lipid ID=LMSP01080026, METLIN ID=53926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fumonisin A1","Ionization mode":"+","Mass":"763.3993","Retention Time":"1.1884999","Score":"67.39","KEGG ID":"","MS1 Composite Spectrum":"(764.4066, 5727.94)(765.4086, 2396.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H61 N O16","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080026"},{"Metabolite":"Furafylline","Annotations":"Furafylline [ C12 H12 N4 O3, overall=60.26, db=60.26, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline","Ionization mode":"+","Mass":"260.088","Retention Time":"2.913","Score":"60.26","KEGG ID":"","MS1 Composite Spectrum":"(261.0953, 16613.91)(262.099, 1920.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin H","Annotations":"Fusicoccin H [ C26 H42 O8, overall=78.24, db=78.24, 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":"482.288","Retention Time":"2.3335","Score":"78.24","KEGG ID":"C09093","MS1 Composite Spectrum":"(483.2941, 2397.92)(500.3218, 8542.43)(501.3251, 2674.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"GA","Annotations":"GA [ C17 H19 N3 O2, overall=82.49, db=82.49, KEGG ID=C11484, METLIN ID=69060 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GA","Ionization mode":"+","Mass":"297.1481","Retention Time":"4.515","Score":"82.49","KEGG ID":"C11484","MS1 Composite Spectrum":"(298.1554, 12305.87)(299.1582, 2874.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gabunine","Annotations":"Gabunine [ C42 H50 N4 O5, overall=48.57, db=48.57, CAS ID=1357-30-8, KEGG ID=C09195, METLIN ID=67505 ]","CAS Number":"1357-30-8","ChEBI ID":"","Compound Name":"Gabunine","Ionization mode":"+","Mass":"707.4089","Retention Time":"1.198","Score":"48.57","KEGG ID":"C09195","MS1 Composite Spectrum":"(708.4155, 3574.98)(709.4207, 1531.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H50 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A9","Annotations":"Gibberellin A9 [ C19 H24 O4, overall=68.60, db=68.60, KEGG ID=C11863, METLIN ID=41232 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A9","Ionization mode":"+","Mass":"316.1675","Retention Time":"3.0365","Score":"68.6","KEGG ID":"C11863","MS1 Composite Spectrum":"(317.1748, 4986.42)(318.1805, 1435.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gingerdione","Annotations":"Gingerdione [ C17 H24 O4, overall=46.27, db=46.27, CAS ID=61871-71-4, KEGG ID=C10459, METLIN ID=68340 ]","CAS Number":"61871-71-4","ChEBI ID":"","Compound Name":"Gingerdione","Ionization mode":"+","Mass":"292.169","Retention Time":"1.0875","Score":"46.27","KEGG ID":"C10459","MS1 Composite Spectrum":"(293.1771, 2256.51)(310.2019, 3694.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Asn Tyr","Annotations":"Gln Asn Tyr [ C18 H25 N5 O7, overall=59.78, db=59.78, METLIN ID=21152 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Asn Tyr","Ionization mode":"+","Mass":"440.2023","Retention Time":"1.1075","Score":"59.78","KEGG ID":"","MS1 Composite Spectrum":"(441.2089, 2096.16)(442.2107, 869.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N5 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gloriosine","Annotations":"Gloriosine [ C21 H23 N O6, overall=81.86, db=81.86, CAS ID=7411-12-3, KEGG ID=C19981, METLIN ID=73468 ]","CAS Number":"12/3/7411","ChEBI ID":"","Compound Name":"Gloriosine","Ionization mode":"+","Mass":"385.1534","Retention Time":"1.0534999","Score":"81.86","KEGG ID":"C19981","MS1 Composite Spectrum":"(386.1606, 5388.57)(387.1638, 1277.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln","Annotations":"Glu Gln [ C10 H17 N3 O6, overall=78.46, db=78.46, METLIN ID=23922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln","Ionization mode":"+","Mass":"275.1117","Retention Time":"7.3415","Score":"78.46","KEGG ID":"","MS1 Composite Spectrum":"(276.119, 4020.24)(277.1224, 717.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln +7.4525","Annotations":"Glu Gln [ C10 H17 N3 O6, overall=70.64, db=70.64, METLIN ID=23922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln +7.4525","Ionization mode":"+","Mass":"275.1117","Retention Time":"7.4525","Score":"70.64","KEGG ID":"","MS1 Composite Spectrum":"(276.119, 4937.0)(277.1222, 1069.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Ile","Annotations":"Glu Ile [ C11 H20 N2 O5, overall=62.69, db=62.69, METLIN ID=23727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Ile","Ionization mode":"+","Mass":"260.1375","Retention Time":"7.9119997","Score":"62.69","KEGG ID":"","MS1 Composite Spectrum":"(261.1442, 3455.96)(262.1463, 908.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-2","Annotations":"Glu-P-2 [ C10 H8 N4, overall=81.35, db=81.35, 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":"184.0743","Retention Time":"2.293","Score":"81.35","KEGG ID":"C19245","MS1 Composite Spectrum":"(185.0815, 6381.13)(186.0843, 1039.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Ile Ala","Annotations":"Gly Ile Ala [ C11 H21 N3 O4, overall=65.50, db=65.50, METLIN ID=20118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Ile Ala","Ionization mode":"+","Mass":"259.1535","Retention Time":"6.8424997","Score":"65.5","KEGG ID":"","MS1 Composite Spectrum":"(260.1608, 5809.45)(261.1598, 1221.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Tyr Asp","Annotations":"Gly Tyr Asp [ C15 H19 N3 O7, overall=44.32, db=44.32, METLIN ID=20888 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Tyr Asp","Ionization mode":"+","Mass":"375.1015","Retention Time":"1.6405001","Score":"44.32","KEGG ID":"","MS1 Composite Spectrum":"(376.1092, 3137.63)(377.111, 1074.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N3 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glycolic acid","Annotations":"Glycolic acid [ C2 H4 O3, overall=41.23, db=41.23, 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":"76.0148","Retention Time":"7.6975","Score":"41.23","KEGG ID":"C00160","MS1 Composite Spectrum":"(77.0224, 3881.81)(170.0635, 3450.2)(171.0746, 1199.27)(153.0367, 2601.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 O3","Frequency":"2","HMP ID":"HMDB00115","LMP ID":"LMFA01050148"},{"Metabolite":"Goniothalenol","Annotations":"Goniothalenol [ C13 H12 O4, overall=59.91, db=59.91, CAS ID=65408-91-5, KEGG ID=C09930, METLIN ID=68020 ]","CAS Number":"65408-91-5","ChEBI ID":"","Compound Name":"Goniothalenol","Ionization mode":"+","Mass":"249.1007","Retention Time":"1.9530001","Score":"59.91","KEGG ID":"C09930","MS1 Composite Spectrum":"(250.1081, 5214.49)(251.1098, 1547.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron","Annotations":"Granisetron [ C18 H24 N4 O, overall=49.47, db=49.47, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ]","CAS Number":"109889-09-0","ChEBI ID":"","Compound Name":"Granisetron","Ionization mode":"+","Mass":"334.178","Retention Time":"1.474","Score":"49.47","KEGG ID":"C07023","MS1 Composite Spectrum":"(335.1853, 4543.2)(336.1906, 1130.92)(337.1722, 1108.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron +3.0314999","Annotations":"Granisetron [ C18 H24 N4 O, overall=66.44, db=66.44, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ]","CAS Number":"109889-09-0","ChEBI ID":"","Compound Name":"Granisetron +3.0314999","Ionization mode":"+","Mass":"334.1778","Retention Time":"3.0314999","Score":"66.44","KEGG ID":"C07023","MS1 Composite Spectrum":"(335.1857, 3858.56)(336.1889, 1160.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Halfordinol","Annotations":"Halfordinol [ C14 H10 N2 O2, overall=67.41, db=67.41, CAS ID=4210-82-6, KEGG ID=C10596, METLIN ID=68416 ]","CAS Number":"4210-82-6","ChEBI ID":"","Compound Name":"Halfordinol","Ionization mode":"+","Mass":"255.1021","Retention Time":"7.7","Score":"67.41","KEGG ID":"C10596","MS1 Composite Spectrum":"(256.1094, 5444.21)(257.1124, 1338.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"HC Yellow No. 4","Annotations":"HC Yellow No. 4 [ C10 H14 N2 O5, overall=44.26, db=44.26, 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":"242.0909","Retention Time":"1.5745001","Score":"44.26","KEGG ID":"C19431","MS1 Composite Spectrum":"(265.0804, 2704.75)(243.098, 2439.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Herbimycin","Annotations":"Herbimycin [ C30 H42 N2 O9, overall=45.56, db=45.56, CAS ID=70563-58-5, KEGG ID=C11225, METLIN ID=68926 ]","CAS Number":"70563-58-5","ChEBI ID":"","Compound Name":"Herbimycin","Ionization mode":"+","Mass":"591.317","Retention Time":"1.24","Score":"45.56","KEGG ID":"C11225","MS1 Composite Spectrum":"(592.3243, 8739.82)(593.3316, 5738.54)(594.3344, 2343.78)(595.3351, 393.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N2 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine +6.0629997","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=21.01, db=21.01, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +6.0629997","Ionization mode":"+","Mass":"173.1075","Retention Time":"6.0629997","Score":"21.01","KEGG ID":"","MS1 Composite Spectrum":"(196.0971, 5049.09)(174.1134, 1901.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"2","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hildgardtene","Annotations":"Hildgardtene [ C21 H20 O3, overall=56.79, db=56.79, Lipid ID=LMPK12020282, METLIN ID=47498 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hildgardtene","Ionization mode":"+","Mass":"320.1378","Retention Time":"1.8629999","Score":"56.79","KEGG ID":"","MS1 Composite Spectrum":"(343.131, 923.58)(321.1451, 5322.76)(322.1479, 1240.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O3","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020282"},{"Metabolite":"His Arg","Annotations":"His Arg [ C12 H21 N7 O3, overall=60.89, db=60.89, METLIN ID=23861 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Arg","Ionization mode":"+","Mass":"311.173","Retention Time":"4.892","Score":"60.89","KEGG ID":"","MS1 Composite Spectrum":"(312.1803, 11619.99)(313.184, 2361.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N7 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys +2.8639998","Annotations":"His Lys [ C12 H21 N5 O3, overall=79.77, db=79.77, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys +2.8639998","Ionization mode":"+","Mass":"283.1631","Retention Time":"2.8639998","Score":"79.77","KEGG ID":"","MS1 Composite Spectrum":"(284.1703, 5769.88)(285.174, 890.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"His Pro +6.7775","Annotations":"His Pro [ C11 H16 N4 O3, overall=79.41, db=79.41, METLIN ID=23935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro +6.7775","Ionization mode":"+","Mass":"269.1488","Retention Time":"6.7775","Score":"79.41","KEGG ID":"","MS1 Composite Spectrum":"(270.1561, 15690.62)(271.1607, 2675.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Histidylleucine +2.924","Annotations":"Histidylleucine [ C12 H20 N4 O3, overall=70.57, db=70.57, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ]","CAS Number":"7763-65-7","ChEBI ID":"","Compound Name":"Histidylleucine +2.924","Ionization mode":"+","Mass":"268.1528","Retention Time":"2.924","Score":"70.57","KEGG ID":"C05010","MS1 Composite Spectrum":"(269.1598, 6132.98)(270.1641, 1362.59)(286.1868, 5869.46)(287.1897, 898.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Homatropine +4.5395","Annotations":"Homatropine [ C16 H21 N O3, overall=68.31, db=68.31, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ]","CAS Number":"87-00-3","ChEBI ID":"","Compound Name":"Homatropine +4.5395","Ionization mode":"+","Mass":"275.1519","Retention Time":"4.5395","Score":"68.31","KEGG ID":"C07814","MS1 Composite Spectrum":"(276.1592, 6333.54)(277.1622, 1866.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxybupropion","Annotations":"Hydroxybupropion [ C13 H20 Cl N O2, overall=84.50, db=84.50, CAS ID=, METLIN ID=1445 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxybupropion","Ionization mode":"+","Mass":"257.1183","Retention Time":"4.2265","Score":"84.5","KEGG ID":"","MS1 Composite Spectrum":"(258.1256, 7282.83)(259.1296, 1726.13)(260.1234, 2513.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 Cl N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +1.6329999","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=63.17, db=63.17, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +1.6329999","Ionization mode":"+","Mass":"227.1169","Retention Time":"1.6329999","Score":"63.17","KEGG ID":"","MS1 Composite Spectrum":"(250.1064, 1078.95)(228.1237, 5109.19)(229.128, 1205.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyphenoxyethylaminohydroxypropanol +6.7525","Annotations":"Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=51.70, db=51.70, CAS ID=114849-42-2, METLIN ID=1575 ]","CAS Number":"114849-42-2","ChEBI ID":"","Compound Name":"Hydroxyphenoxyethylaminohydroxypropanol +6.7525","Ionization mode":"+","Mass":"227.1162","Retention Time":"6.7525","Score":"51.7","KEGG ID":"","MS1 Composite Spectrum":"(228.1235, 2826.61)(229.1284, 1201.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hypaphorine","Annotations":"Hypaphorine [ C14 H19 N2 O2, overall=97.66, db=97.66, CAS ID=487-58-1, KEGG ID=C09213, METLIN ID=67522 ]","CAS Number":"487-58-1","ChEBI ID":"","Compound Name":"Hypaphorine","Ionization mode":"+","Mass":"246.1372","Retention Time":"5.602","Score":"97.66","KEGG ID":"C09213","MS1 Composite Spectrum":"(269.1265, 1502.39)(247.1444, 25321.06)(248.1475, 4293.92)(249.1559, 602.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hypusine","Annotations":"Hypusine [ C10 H23 N3 O3, overall=52.93, db=52.93, CAS ID=34994-11-1, METLIN ID=61996, HMP ID=HMDB11140 ]","CAS Number":"34994-11-1","ChEBI ID":"","Compound Name":"Hypusine","Ionization mode":"+","Mass":"233.1743","Retention Time":"8.9865","Score":"52.93","KEGG ID":"","MS1 Composite Spectrum":"(234.1816, 3786.65)(235.1878, 945.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H23 N3 O3","Frequency":"2","HMP ID":"HMDB11140","LMP ID":""},{"Metabolite":"Imidazoleacetic acid","Annotations":"Imidazoleacetic acid [ C5 H6 N2 O2, overall=84.28, db=84.28, 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":"126.0428","Retention Time":"7.1099997","Score":"84.28","KEGG ID":"C02835","MS1 Composite Spectrum":"(127.05, 6851.65)(128.0531, 630.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"2","HMP ID":"HMDB02024","LMP ID":""},{"Metabolite":"Immepip +9.62","Annotations":"Immepip [ C9 H15 N3, overall=80.39, db=80.39, CAS ID=151070-83-6, KEGG ID=C17932, METLIN ID=71954 ]","CAS Number":"151070-83-6","ChEBI ID":"","Compound Name":"Immepip +9.62","Ionization mode":"+","Mass":"182.1533","Retention Time":"9.62","Score":"80.39","KEGG ID":"C17932","MS1 Composite Spectrum":"(183.1605, 17110.29)(184.1618, 2626.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=82.98, db=82.98, 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":"145.0529","Retention Time":"2.099","Score":"82.98","KEGG ID":"C08493","MS1 Composite Spectrum":"(146.0602, 11428.33)(147.0637, 1603.05)(308.1347, 1641.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ipconazole","Annotations":"Ipconazole [ C18 H24 Cl N3 O, overall=47.98, db=47.98, CAS ID=125225-28-7, KEGG ID=C18471, METLIN ID=72277 ]","CAS Number":"125225-28-7","ChEBI ID":"","Compound Name":"Ipconazole","Ionization mode":"+","Mass":"333.1579","Retention Time":"1.4384999","Score":"47.98","KEGG ID":"C18471","MS1 Composite Spectrum":"(334.1657, 3261.96)(335.1748, 1126.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 Cl N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ipecac (Psychotrine)","Annotations":"Ipecac (Psychotrine) [ C28 H36 N2 O4, overall=39.88, db=39.88, 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":"481.2905","Retention Time":"6.2005","Score":"39.88","KEGG ID":"C09612","MS1 Composite Spectrum":"(482.2978, 2606.97)(483.2982, 1023.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Iprovalicarb +7.3225","Annotations":"Iprovalicarb [ C18 H28 N2 O3, overall=84.97, db=84.97, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ]","CAS Number":"140923-17-7","ChEBI ID":"","Compound Name":"Iprovalicarb +7.3225","Ionization mode":"+","Mass":"320.21","Retention Time":"7.3225","Score":"84.97","KEGG ID":"C18866","MS1 Composite Spectrum":"(321.2173, 8734.84)(322.2202, 1917.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isofenphos","Annotations":"Isofenphos [ C15 H24 N O4 P S, overall=58.74, db=58.74, CAS ID=25311-71-1, KEGG ID=C11002, METLIN ID=68762 ]","CAS Number":"25311-71-1","ChEBI ID":"","Compound Name":"Isofenphos","Ionization mode":"+","Mass":"345.1157","Retention Time":"1.6935","Score":"58.74","KEGG ID":"C11002","MS1 Composite Spectrum":"(346.123, 3700.42)(347.126, 1431.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N O4 P S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isopropenylacetic acid","Annotations":"Isopropenylacetic acid [ C5 H8 O2, overall=68.73, db=68.73, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopropenylacetic acid","Ionization mode":"+","Mass":"100.0534","Retention Time":"6.4565","Score":"68.73","KEGG ID":"","MS1 Composite Spectrum":"(101.0607, 6550.7)(102.0614, 662.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01020110"},{"Metabolite":"Istamycin AO +5.0875","Annotations":"Istamycin AO [ C13 H27 N3 O7, overall=73.18, db=73.18, KEGG ID=C17982, METLIN ID=71978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Istamycin AO +5.0875","Ionization mode":"+","Mass":"337.1866","Retention Time":"5.0875","Score":"73.18","KEGG ID":"C17982","MS1 Composite Spectrum":"(697.3618, 942.93)(338.1941, 1790.41)(355.2203, 24754.98)(356.2232, 2753.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H27 N3 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +2.394","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=58.56, db=58.56, 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 +2.394","Ionization mode":"+","Mass":"590.3094","Retention Time":"2.394","Score":"58.56","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.318, 2125.06)(592.3197, 1391.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"2","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Jasplakinolide","Annotations":"Jasplakinolide [ C36 H45 Br N4 O6, overall=61.17, db=61.17, CAS ID=102396-24-7, KEGG ID=C16883, METLIN ID=71406 ]","CAS Number":"102396-24-7","ChEBI ID":"","Compound Name":"Jasplakinolide","Ionization mode":"+","Mass":"730.2376","Retention Time":"1.026","Score":"61.17","KEGG ID":"C16883","MS1 Composite Spectrum":"(731.2442, 1674.31)(732.2396, 1432.25)(733.2411, 671.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H45 Br N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Juvabione","Annotations":"Juvabione [ C16 H26 O3, overall=55.87, db=55.87, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ]","CAS Number":"17904-27-7","ChEBI ID":"","Compound Name":"Juvabione","Ionization mode":"+","Mass":"266.188","Retention Time":"1.2425001","Score":"55.87","KEGG ID":"C09693","MS1 Composite Spectrum":"(555.3582, 620.89)(267.1953, 4229.03)(268.1959, 1332.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Karakoline","Annotations":"Karakoline [ C22 H35 N O4, overall=51.47, db=51.47, CAS ID=39089-30-0, KEGG ID=C08693, METLIN ID=67127 ]","CAS Number":"39089-30-0","ChEBI ID":"","Compound Name":"Karakoline","Ionization mode":"+","Mass":"399.2364","Retention Time":"6.7005","Score":"51.47","KEGG ID":"C08693","MS1 Composite Spectrum":"(400.2437, 2414.72)(401.2484, 1151.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H35 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Karwinaphthol B","Annotations":"Karwinaphthol B [ C17 H20 O4, overall=20.31, db=20.31, 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":"288.1331","Retention Time":"4.498","Score":"20.31","KEGG ID":"C09942","MS1 Composite Spectrum":"(311.1222, 2617.69)(289.1401, 2880.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ketamine","Annotations":"Ketamine [ C13 H16 Cl N O, overall=78.08, db=78.08, CAS ID=6740-88-1, KEGG ID=C07525, METLIN ID=881 ]","CAS Number":"6740-88-1","ChEBI ID":"","Compound Name":"Ketamine","Ionization mode":"+","Mass":"237.0927","Retention Time":"3.997","Score":"78.08","KEGG ID":"C07525","MS1 Composite Spectrum":"(238.1, 6491.78)(239.1039, 1193.88)(240.0978, 3326.14)(241.1003, 436.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 Cl N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"l-2-hydroxy-decanoic acid +1.3299999","Annotations":"l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=21.36, db=21.36, METLIN ID=35599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"l-2-hydroxy-decanoic acid +1.3299999","Ionization mode":"+","Mass":"188.1439","Retention Time":"1.3299999","Score":"21.36","KEGG ID":"","MS1 Composite Spectrum":"(211.1332, 11023.53)(189.1483, 1372.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +7.3190002","Annotations":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=47.50, db=47.50, CAS ID=6739-31-7, METLIN ID=1219 ]","CAS Number":"6739-31-7","ChEBI ID":"","Compound Name":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +7.3190002","Ionization mode":"+","Mass":"225.1006","Retention Time":"7.3190002","Score":"47.5","KEGG ID":"","MS1 Composite Spectrum":"(226.1084, 1883.89)(243.1341, 2563.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Laserpitin","Annotations":"Laserpitin [ C25 H38 O7, overall=73.40, db=73.40, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ]","CAS Number":"12/1/7067","ChEBI ID":"","Compound Name":"Laserpitin","Ionization mode":"+","Mass":"450.2626","Retention Time":"1.4779999","Score":"73.4","KEGG ID":"C09697","MS1 Composite Spectrum":"(451.2702, 4066.76)(452.2719, 1301.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-beta-aspartyl-L-alanine +2.147","Annotations":"L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=81.12, db=81.12, METLIN ID=62011, HMP ID=HMDB11162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-beta-aspartyl-L-alanine +2.147","Ionization mode":"+","Mass":"204.0752","Retention Time":"2.147","Score":"81.12","KEGG ID":"","MS1 Composite Spectrum":"(205.0824, 18655.79)(206.0865, 2037.73)(222.1104, 1233.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5","Frequency":"2","HMP ID":"HMDB11162","LMP ID":""},{"Metabolite":"Lentiginosine +1.3425","Annotations":"Lentiginosine [ C8 H15 N O2, overall=50.68, db=50.68, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +1.3425","Ionization mode":"+","Mass":"157.11","Retention Time":"1.3425","Score":"50.68","KEGG ID":"C10155","MS1 Composite Spectrum":"(158.1173, 5286.01)(159.1178, 1330.88)(175.1418, 972.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lepidissipyrone","Annotations":"Lepidissipyrone [ C24 H22 O7, overall=63.63, db=63.63, Lipid ID=LMPK12140212, METLIN ID=52701 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lepidissipyrone","Ionization mode":"+","Mass":"422.1396","Retention Time":"5.44","Score":"63.63","KEGG ID":"","MS1 Composite Spectrum":"(423.1469, 5844.55)(424.1501, 1423.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140212"},{"Metabolite":"Leu Ala +7.8645","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=56.53, db=56.53, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala +7.8645","Ionization mode":"+","Mass":"202.1325","Retention Time":"7.8645","Score":"56.53","KEGG ID":"","MS1 Composite Spectrum":"(203.1398, 2910.8)(204.1416, 936.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala His","Annotations":"Leu Ala His [ C15 H25 N5 O4, overall=40.67, db=40.67, METLIN ID=16975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala His","Ionization mode":"+","Mass":"361.1712","Retention Time":"4.1635","Score":"40.67","KEGG ID":"","MS1 Composite Spectrum":"(362.1781, 2843.39)(363.1773, 909.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu His Thr","Annotations":"Leu His Thr [ C16 H27 N5 O5, overall=55.78, db=55.78, METLIN ID=23028 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu His Thr","Ionization mode":"+","Mass":"391.1813","Retention Time":"4.3655","Score":"55.78","KEGG ID":"","MS1 Composite Spectrum":"(392.1886, 3613.05)(393.1975, 1210.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leucomethylene blue (Reduced Methylene Blue)","Annotations":"Leucomethylene blue (Reduced Methylene Blue) [ C16 H19 N3 S, overall=68.32, db=68.32, 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":"302.1549","Retention Time":"8.2005005","Score":"68.32","KEGG ID":"C05721","MS1 Composite Spectrum":"(303.1622, 7746.43)(304.1658, 1661.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leupeptin +1.1719999","Annotations":"Leupeptin [ C20 H38 N6 O4, overall=64.58, db=64.58, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ]","CAS Number":"24365-47-7","ChEBI ID":"","Compound Name":"Leupeptin +1.1719999","Ionization mode":"+","Mass":"426.2966","Retention Time":"1.1719999","Score":"64.58","KEGG ID":"C01591","MS1 Composite Spectrum":"(427.3039, 2577.9)(428.3068, 942.84)(444.3311, 1270.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu-Val-OH","Annotations":"Leu-Val-OH [ C16 H22 N2 O6, overall=53.31, db=53.31, METLIN ID=65129 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu-Val-OH","Ionization mode":"+","Mass":"338.1482","Retention Time":"1.8245","Score":"53.31","KEGG ID":"","MS1 Composite Spectrum":"(361.1369, 787.97)(339.1557, 3002.1)(340.1605, 1291.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Levofuraltadone","Annotations":"Levofuraltadone [ C13 H16 N4 O6, overall=71.28, db=71.28, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ]","CAS Number":"3795-88-8","ChEBI ID":"","Compound Name":"Levofuraltadone","Ionization mode":"+","Mass":"346.0877","Retention Time":"4.0065002","Score":"71.28","KEGG ID":"C19267","MS1 Composite Spectrum":"(347.0949, 5672.32)(348.0976, 1275.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Levofuraltadone +3.7035","Annotations":"Levofuraltadone [ C13 H16 N4 O6, overall=66.60, db=66.60, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ]","CAS Number":"3795-88-8","ChEBI ID":"","Compound Name":"Levofuraltadone +3.7035","Ionization mode":"+","Mass":"346.0875","Retention Time":"3.7035","Score":"66.6","KEGG ID":"C19267","MS1 Composite Spectrum":"(347.0948, 3073.62)(348.1003, 718.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Glutamic acid n-butyl ester","Annotations":"L-Glutamic acid n-butyl ester [ C9 H17 N O4, overall=53.63, db=53.63, 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":"203.1146","Retention Time":"6.0675","Score":"53.63","KEGG ID":"","MS1 Composite Spectrum":"(204.1226, 3186.21)(205.129, 835.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-glycyl-L-hydroxyproline","Annotations":"L-glycyl-L-hydroxyproline [ C7 H12 N2 O4, overall=45.37, db=45.37, METLIN ID=62021, HMP ID=HMDB11173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-glycyl-L-hydroxyproline","Ionization mode":"+","Mass":"188.0802","Retention Time":"6.201","Score":"45.37","KEGG ID":"","MS1 Composite Spectrum":"(211.0696, 2171.48)(189.0875, 1380.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O4","Frequency":"2","HMP ID":"HMDB11173","LMP ID":""},{"Metabolite":"L-Homotyrosine +1.618","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=51.98, db=51.98, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +1.618","Ionization mode":"+","Mass":"195.09","Retention Time":"1.618","Score":"51.98","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0973, 3305.24)(197.0971, 978.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Linoleamide","Annotations":"Linoleamide [ C18 H33 N O, overall=84.68, db=84.68, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Linoleamide","Ionization mode":"+","Mass":"279.256","Retention Time":"1.1600001","Score":"84.68","KEGG ID":"","MS1 Composite Spectrum":"(280.2633, 4657.13)(281.2656, 925.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O","Frequency":"2","HMP ID":"","LMP ID":"LMFA08010008"},{"Metabolite":"Linoleamide +4.9425","Annotations":"Linoleamide [ C18 H33 N O, overall=71.54, db=71.54, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Linoleamide +4.9425","Ionization mode":"+","Mass":"296.2827","Retention Time":"4.9425","Score":"71.54","KEGG ID":"","MS1 Composite Spectrum":"(297.2901, 4646.48)(298.2934, 1428.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N O","Frequency":"2","HMP ID":"","LMP ID":"LMFA08010008"},{"Metabolite":"lithocholic acid sulfate +6.3030005","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=67.26, db=67.26, 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 +6.3030005","Ionization mode":"+","Mass":"473.2858","Retention Time":"6.3030005","Score":"67.26","KEGG ID":"","MS1 Composite Spectrum":"(474.2914, 5272.1)(475.2936, 1316.79)(476.3039, 364.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"2","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"L-Lysine +8.948","Annotations":"L-Lysine [ C6 H14 N2 O2, overall=78.70, db=78.70, 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 +8.948","Ionization mode":"+","Mass":"146.1057","Retention Time":"8.948","Score":"78.7","KEGG ID":"C00047","MS1 Composite Spectrum":"(147.113, 7469.27)(148.1124, 652.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O2","Frequency":"2","HMP ID":"HMDB00182","LMP ID":""},{"Metabolite":"Lophophorine +3.997","Annotations":"Lophophorine [ C13 H17 N O3, overall=69.41, db=69.41, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine +3.997","Ionization mode":"+","Mass":"257.1012","Retention Time":"3.997","Score":"69.41","KEGG ID":"C09573","MS1 Composite Spectrum":"(258.1084, 4118.2)(259.1202, 845.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Prolinamide +6.06","Annotations":"L-Prolinamide [ C5 H10 N2 O, overall=87.92, db=87.92, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ]","CAS Number":"7531-52-4","ChEBI ID":"","Compound Name":"L-Prolinamide +6.06","Ionization mode":"+","Mass":"136.0612","Retention Time":"6.06","Score":"87.92","KEGG ID":"C19781","MS1 Composite Spectrum":"(137.0685, 39441.6)(138.0712, 2680.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Prolinamide +6.068","Annotations":"L-Prolinamide [ C5 H10 N2 O, overall=38.26, db=38.26, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ]","CAS Number":"7531-52-4","ChEBI ID":"","Compound Name":"L-Prolinamide +6.068","Ionization mode":"+","Mass":"114.0789","Retention Time":"6.068","Score":"38.26","KEGG ID":"C19781","MS1 Composite Spectrum":"(251.1468, 1015.0)(115.0863, 26649.64)(116.083, 6545.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lucidine B","Annotations":"Lucidine B [ C30 H49 N3 O, overall=23.46, db=23.46, CAS ID=71384-23-1, KEGG ID=C09869, METLIN ID=67977 ]","CAS Number":"71384-23-1","ChEBI ID":"","Compound Name":"Lucidine B","Ionization mode":"+","Mass":"467.384","Retention Time":"1.0875001","Score":"23.46","KEGG ID":"C09869","MS1 Composite Spectrum":"(490.3742, 663.19)(468.391, 2712.6)(469.3915, 1672.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H49 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin +2.483","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=62.93, db=62.93, 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 +2.483","Ionization mode":"+","Mass":"594.3409","Retention Time":"2.483","Score":"62.93","KEGG ID":"C05793","MS1 Composite Spectrum":"(595.3482, 1615.96)(596.3508, 819.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"2","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"L-Urobilin +6.068","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=71.21, db=71.21, 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 +6.068","Ionization mode":"+","Mass":"594.3419","Retention Time":"6.068","Score":"71.21","KEGG ID":"C05793","MS1 Composite Spectrum":"(595.3491, 3837.97)(596.3518, 1636.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"2","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"Lys Arg Arg","Annotations":"Lys Arg Arg [ C18 H38 N10 O4, overall=22.68, db=22.68, METLIN ID=23439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Arg Arg","Ionization mode":"+","Mass":"458.3078","Retention Time":"1.3285","Score":"22.68","KEGG ID":"","MS1 Composite Spectrum":"(481.2883, 604.88)(459.3151, 1048.18)(460.3266, 788.8)(461.3257, 1298.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lysine","Annotations":"Lysine [ C6 H14 N2 O2, overall=47.76, db=47.76, KEGG ID=C16440, METLIN ID=71200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lysine","Ionization mode":"+","Mass":"168.09","Retention Time":"6.0620003","Score":"47.76","KEGG ID":"C16440","MS1 Composite Spectrum":"(169.0973, 3008.34)(170.0923, 979.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"M 344","Annotations":"M 344 [ C16 H25 N3 O3, overall=67.98, db=67.98, CAS ID=251456-60-7, METLIN ID=45479 ]","CAS Number":"251456-60-7","ChEBI ID":"","Compound Name":"M 344","Ionization mode":"+","Mass":"307.1897","Retention Time":"7.7655","Score":"67.98","KEGG ID":"","MS1 Composite Spectrum":"(308.197, 4064.41)(309.1981, 1143.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Maculosin","Annotations":"Maculosin [ C14 H16 N2 O3, overall=44.72, db=44.72, CAS ID=4549-02-4, KEGG ID=C10605, METLIN ID=68423 ]","CAS Number":"2/4/4549","ChEBI ID":"","Compound Name":"Maculosin","Ionization mode":"+","Mass":"260.119","Retention Time":"1.481","Score":"44.72","KEGG ID":"C10605","MS1 Composite Spectrum":"(543.2281, 10566.89)(544.2306, 3942.97)(545.2339, 1375.96)(261.1251, 5033.57)(262.1291, 963.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mebhydrolin +8.7225","Annotations":"Mebhydrolin [ C19 H20 N2, overall=68.24, db=68.24, CAS ID=524-81-2, METLIN ID=43471 ]","CAS Number":"524-81-2","ChEBI ID":"","Compound Name":"Mebhydrolin +8.7225","Ionization mode":"+","Mass":"298.1467","Retention Time":"8.7225","Score":"68.24","KEGG ID":"","MS1 Composite Spectrum":"(299.1537, 7555.25)(300.1567, 1285.73)(301.1485, 860.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Medroxyprogesterone glucuronide","Annotations":"Medroxyprogesterone glucuronide [ C28 H40 O9, overall=59.74, db=59.74, CAS ID=, METLIN ID=1095 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Medroxyprogesterone glucuronide","Ionization mode":"+","Mass":"520.2686","Retention Time":"2.032","Score":"59.74","KEGG ID":"","MS1 Composite Spectrum":"(521.2759, 2398.69)(522.2789, 423.33)(523.2897, 296.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mefenacet","Annotations":"Mefenacet [ C16 H14 N2 O2 S, overall=98.79, db=98.79, 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":"2.933","Score":"98.79","KEGG ID":"C14525","MS1 Composite Spectrum":"(316.1117, 14105.25)(317.1151, 2751.38)(318.1102, 988.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"meglumine","Annotations":"meglumine [ C7 H17 N O5, overall=97.73, db=97.73, CAS ID=6284-40-8, METLIN ID=4045 ]","CAS Number":"6284-40-8","ChEBI ID":"","Compound Name":"meglumine","Ionization mode":"+","Mass":"195.111","Retention Time":"7.0325003","Score":"97.73","KEGG ID":"","MS1 Composite Spectrum":"(196.1183, 40530.1)(197.1223, 3506.74)(198.1231, 948.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQx +1.496","Annotations":"MeIQx [ C11 H11 N5, overall=75.17, db=75.17, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ]","CAS Number":"77500-04-0","ChEBI ID":"","Compound Name":"MeIQx +1.496","Ionization mode":"+","Mass":"213.1018","Retention Time":"1.496","Score":"75.17","KEGG ID":"C19255","MS1 Composite Spectrum":"(214.1083, 3576.9)(215.1071, 512.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQx +4.1850004","Annotations":"MeIQx [ C11 H11 N5, overall=55.30, db=55.30, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ]","CAS Number":"77500-04-0","ChEBI ID":"","Compound Name":"MeIQx +4.1850004","Ionization mode":"+","Mass":"213.1016","Retention Time":"4.1850004","Score":"55.3","KEGG ID":"C19255","MS1 Composite Spectrum":"(214.108, 2638.26)(215.1181, 675.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Melithiazole E","Annotations":"Melithiazole E [ C20 H26 N2 O4 S2, overall=45.13, db=45.13, KEGG ID=C15712, METLIN ID=71044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Melithiazole E","Ionization mode":"+","Mass":"444.1121","Retention Time":"1.0445","Score":"45.13","KEGG ID":"C15712","MS1 Composite Spectrum":"(445.1194, 7354.93)(446.1214, 3226.46)(447.1165, 2996.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mepanipyrim","Annotations":"Mepanipyrim [ C14 H13 N3, overall=66.05, db=66.05, CAS ID=110235-47-7, KEGG ID=C10919, METLIN ID=68688 ]","CAS Number":"110235-47-7","ChEBI ID":"","Compound Name":"Mepanipyrim","Ionization mode":"+","Mass":"240.137","Retention Time":"1.5109999","Score":"66.05","KEGG ID":"C10919","MS1 Composite Spectrum":"(241.1443, 3386.23)(242.1434, 755.35)(481.2768, 849.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mescaline +7.1555","Annotations":"Mescaline [ C11 H17 N O3, overall=52.07, db=52.07, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ]","CAS Number":"54-04-6","ChEBI ID":"","Compound Name":"Mescaline +7.1555","Ionization mode":"+","Mass":"211.1221","Retention Time":"7.1555","Score":"52.07","KEGG ID":"C06546","MS1 Composite Spectrum":"(212.1294, 2746.7)(213.13, 847.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Met Asn","Annotations":"Met Asn [ C9 H17 N3 O4 S, overall=49.08, db=49.08, METLIN ID=23857 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Asn","Ionization mode":"+","Mass":"285.0784","Retention Time":"6.1485","Score":"49.08","KEGG ID":"","MS1 Composite Spectrum":"(286.0856, 4722.03)(287.0887, 922.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Met Gln Gln","Annotations":"Met Gln Gln [ C15 H27 N5 O6 S, overall=60.21, db=60.21, METLIN ID=20239 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Gln Gln","Ionization mode":"+","Mass":"405.1688","Retention Time":"4.056","Score":"60.21","KEGG ID":"","MS1 Composite Spectrum":"(406.1763, 3667.68)(407.1799, 1129.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N5 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Met Lys Pro","Annotations":"Met Lys Pro [ C16 H30 N4 O4 S, overall=50.61, db=50.61, METLIN ID=20342 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Lys Pro","Ionization mode":"+","Mass":"374.1955","Retention Time":"1.596","Score":"50.61","KEGG ID":"","MS1 Composite Spectrum":"(375.2025, 1776.63)(376.217, 722.18)(392.2303, 890.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 N4 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=55.13, db=55.13, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine","Ionization mode":"+","Mass":"236.1535","Retention Time":"6.2","Score":"55.13","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1608, 3995.2)(238.1648, 1011.85)(239.1492, 836.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +9.2465","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=82.56, db=82.56, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +9.2465","Ionization mode":"+","Mass":"236.1528","Retention Time":"9.2465","Score":"82.56","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1601, 20659.42)(238.1637, 3054.03)(239.1519, 1300.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl +4.684","Annotations":"Metalaxyl [ C15 H21 N O4, overall=85.62, db=85.62, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ]","CAS Number":"57837-19-1","ChEBI ID":"","Compound Name":"Metalaxyl +4.684","Ionization mode":"+","Mass":"279.147","Retention Time":"4.684","Score":"85.62","KEGG ID":"C10947","MS1 Composite Spectrum":"(280.1543, 12268.26)(281.1583, 2001.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +1.0929999","Annotations":"Metamitron [ C10 H10 N4 O, overall=63.79, db=63.79, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +1.0929999","Ionization mode":"+","Mass":"202.0848","Retention Time":"1.0929999","Score":"63.79","KEGG ID":"C10930","MS1 Composite Spectrum":"(203.0923, 4276.02)(204.0966, 1016.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +1.813","Annotations":"Metamitron [ C10 H10 N4 O, overall=47.07, db=47.07, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +1.813","Ionization mode":"+","Mass":"202.0853","Retention Time":"1.813","Score":"47.07","KEGG ID":"C10930","MS1 Composite Spectrum":"(225.0753, 1128.14)(203.0924, 3590.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Meteloidine","Annotations":"Meteloidine [ C13 H21 N O4, overall=62.34, db=62.34, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ]","CAS Number":"526-13-6","ChEBI ID":"","Compound Name":"Meteloidine","Ionization mode":"+","Mass":"255.1503","Retention Time":"3.6305","Score":"62.34","KEGG ID":"C10861","MS1 Composite Spectrum":"(256.1561, 7037.63)(257.1613, 1357.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Meteloidine +7.0105","Annotations":"Meteloidine [ C13 H21 N O4, overall=83.79, db=83.79, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ]","CAS Number":"526-13-6","ChEBI ID":"","Compound Name":"Meteloidine +7.0105","Ionization mode":"+","Mass":"272.1734","Retention Time":"7.0105","Score":"83.79","KEGG ID":"C10861","MS1 Composite Spectrum":"(273.1807, 3546.32)(274.1848, 616.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methionine","Annotations":"Methionine [ C5 H11 N O2 S, overall=82.43, db=82.43, CAS ID=59-51-8, KEGG ID=C01733, METLIN ID=65638 ]","CAS Number":"59-51-8","ChEBI ID":"","Compound Name":"Methionine","Ionization mode":"+","Mass":"149.0514","Retention Time":"6.0475","Score":"82.43","KEGG ID":"C01733","MS1 Composite Spectrum":"(150.0587, 7319.87)(151.0592, 560.75)(152.0502, 632.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methitural","Annotations":"Methitural [ C12 H20 N2 O2 S2, overall=97.01, db=97.01, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ]","CAS Number":"467-43-6","ChEBI ID":"","Compound Name":"Methitural","Ionization mode":"+","Mass":"288.0967","Retention Time":"4.435","Score":"97.01","KEGG ID":"C07558","MS1 Composite Spectrum":"(289.104, 37670.79)(290.1076, 5035.77)(291.1014, 3288.74)(292.1056, 573.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O2 S2","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=71.42, db=71.42, Lipid ID=LMFA01040038, METLIN ID=74463 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate","Ionization mode":"+","Mass":"324.2283","Retention Time":"1.108","Score":"71.42","KEGG ID":"","MS1 Composite Spectrum":"(325.2374, 1963.26)(342.2627, 3898.42)(343.2638, 918.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01040038"},{"Metabolite":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +1.77","Annotations":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=66.13, db=66.13, KEGG ID=C04698, METLIN ID=66242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +1.77","Ionization mode":"+","Mass":"357.1613","Retention Time":"1.77","Score":"66.13","KEGG ID":"C04698","MS1 Composite Spectrum":"(358.1685, 5786.0)(359.1713, 986.86)(360.1761, 791.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate +6.6475","Annotations":"Methyldopate [ C12 H17 N O4, overall=33.49, db=33.49, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +6.6475","Ionization mode":"+","Mass":"256.1423","Retention Time":"6.6475","Score":"33.49","KEGG ID":"","MS1 Composite Spectrum":"(257.1496, 3101.38)(258.1449, 1233.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyldopate +6.8044996","Annotations":"Methyldopate [ C12 H17 N O4, overall=68.60, db=68.60, CAS ID=, METLIN ID=43257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyldopate +6.8044996","Ionization mode":"+","Mass":"239.1167","Retention Time":"6.8044996","Score":"68.6","KEGG ID":"","MS1 Composite Spectrum":"(240.124, 3962.69)(241.1268, 897.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl-L-NIO","Annotations":"Methyl-L-NIO [ C8 H17 N3 O2, overall=81.37, db=81.37, CAS ID=150403-96-6, METLIN ID=45238 ]","CAS Number":"150403-96-6","ChEBI ID":"","Compound Name":"Methyl-L-NIO","Ionization mode":"+","Mass":"187.132","Retention Time":"6.511","Score":"81.37","KEGG ID":"","MS1 Composite Spectrum":"(188.1392, 6182.75)(189.1403, 755.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methylthiobenzoylglycine","Annotations":"Methylthiobenzoylglycine [ C9 H9 N O3 S, overall=97.73, db=97.73, CAS ID=, METLIN ID=2540 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methylthiobenzoylglycine","Ionization mode":"+","Mass":"211.0304","Retention Time":"6.545","Score":"97.73","KEGG ID":"","MS1 Composite Spectrum":"(212.0377, 17785.82)(213.0412, 2327.12)(214.0349, 924.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methylthiouracil","Annotations":"Methylthiouracil [ C5 H6 N2 O S, overall=86.24, db=86.24, CAS ID=56-04-2, KEGG ID=C19265, METLIN ID=44256 ]","CAS Number":"56-04-2","ChEBI ID":"","Compound Name":"Methylthiouracil","Ionization mode":"+","Mass":"159.0467","Retention Time":"7.7005","Score":"86.24","KEGG ID":"C19265","MS1 Composite Spectrum":"(160.054, 26232.21)(161.0595, 2069.85)(162.055, 1324.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metochlopramide","Annotations":"Metochlopramide [ C14 H22 Cl N3 O2, overall=69.54, db=69.54, CAS ID=364-62-5, KEGG ID=C07868, METLIN ID=1244 ]","CAS Number":"364-62-5","ChEBI ID":"","Compound Name":"Metochlopramide","Ionization mode":"+","Mass":"316.1673","Retention Time":"1.475","Score":"69.54","KEGG ID":"C07868","MS1 Composite Spectrum":"(317.1745, 10515.46)(318.1793, 2560.49)(319.1675, 2644.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 Cl N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MG(22:2(13Z,16Z)/0:0/0:0)","Annotations":"MG(22:2(13Z,16Z)/0:0/0:0) [ C25 H46 O4, overall=79.65, db=79.65, METLIN ID=62365, HMP ID=HMDB11583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(22:2(13Z,16Z)/0:0/0:0)","Ionization mode":"+","Mass":"427.3657","Retention Time":"4.281","Score":"79.65","KEGG ID":"","MS1 Composite Spectrum":"(428.3729, 4844.83)(429.3756, 1437.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H46 O4","Frequency":"2","HMP ID":"HMDB11583","LMP ID":""},{"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=61.36, db=61.36, 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":"451.311","Retention Time":"1.84","Score":"61.36","KEGG ID":"","MS1 Composite Spectrum":"(452.3183, 2517.12)(453.3221, 1047.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O3 S","Frequency":"2","HMP ID":"","LMP ID":"LMST03020050"},{"Metabolite":"Mikanin 3-O-sulfate","Annotations":"Mikanin 3-O-sulfate [ C18 H16 O10 S, overall=54.95, db=54.95, Lipid ID=LMPK12112884, METLIN ID=51296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mikanin 3-O-sulfate","Ionization mode":"+","Mass":"424.0444","Retention Time":"1.574","Score":"54.95","KEGG ID":"","MS1 Composite Spectrum":"(425.0521, 2608.5)(426.0542, 803.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O10 S","Frequency":"2","HMP ID":"","LMP ID":"LMPK12112884"},{"Metabolite":"Militarinone B","Annotations":"Militarinone B [ C26 H33 N O5, overall=98.95, db=98.95, KEGG ID=C12334, METLIN ID=69434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone B","Ionization mode":"+","Mass":"456.262","Retention Time":"4.205","Score":"98.95","KEGG ID":"C12334","MS1 Composite Spectrum":"(457.2692, 19124.49)(458.2723, 5495.89)(459.2756, 1136.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Militarinone B +4.35","Annotations":"Militarinone B [ C26 H33 N O5, overall=79.16, db=79.16, KEGG ID=C12334, METLIN ID=69434 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Militarinone B +4.35","Ionization mode":"+","Mass":"456.2617","Retention Time":"4.35","Score":"79.16","KEGG ID":"C12334","MS1 Composite Spectrum":"(457.269, 9175.26)(458.2729, 2306.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mitragynine +1.375","Annotations":"Mitragynine [ C23 H30 N2 O4, overall=85.10, db=85.10, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ]","CAS Number":"4098-40-2","ChEBI ID":"","Compound Name":"Mitragynine +1.375","Ionization mode":"+","Mass":"398.2208","Retention Time":"1.375","Score":"85.1","KEGG ID":"C09226","MS1 Composite Spectrum":"(399.2281, 8226.36)(400.2309, 2305.78)(401.2269, 758.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Monocerin","Annotations":"Monocerin [ C16 H20 O6, overall=79.14, db=79.14, CAS ID=30270-60-1, KEGG ID=C09953, METLIN ID=68040 ]","CAS Number":"30270-60-1","ChEBI ID":"","Compound Name":"Monocerin","Ionization mode":"+","Mass":"308.1266","Retention Time":"1.168","Score":"79.14","KEGG ID":"C09953","MS1 Composite Spectrum":"(309.134, 5707.19)(310.138, 1219.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline +4.806","Annotations":"Monocrotaline [ C16 H23 N O6, overall=71.30, db=71.30, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline +4.806","Ionization mode":"+","Mass":"325.1538","Retention Time":"4.806","Score":"71.3","KEGG ID":"C10350","MS1 Composite Spectrum":"(326.1611, 5157.34)(327.1639, 1292.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Monocyclic botryococcane","Annotations":"Monocyclic botryococcane [ C34 H68, overall=71.79, db=71.79, METLIN ID=53759 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Monocyclic botryococcane","Ionization mode":"+","Mass":"493.5579","Retention Time":"3.6145","Score":"71.79","KEGG ID":"","MS1 Composite Spectrum":"(494.5652, 2174.56)(495.5677, 916.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H68","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Monoethyl phthalate","Annotations":"Monoethyl phthalate [ C10 H10 O4, overall=31.10, db=31.10, CAS ID=2306-33-4, METLIN ID=58098, HMP ID=HMDB02120 ]","CAS Number":"2306-33-4","ChEBI ID":"","Compound Name":"Monoethyl phthalate","Ionization mode":"+","Mass":"194.0599","Retention Time":"1.395","Score":"31.1","KEGG ID":"","MS1 Composite Spectrum":"(195.0672, 3347.1)(212.0938, 874.62)(389.1228, 862.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O4","Frequency":"2","HMP ID":"HMDB02120","LMP ID":""},{"Metabolite":"MRE-269 +1.3205","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=68.56, db=68.56, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 +1.3205","Ionization mode":"+","Mass":"441.2034","Retention Time":"1.3205","Score":"68.56","KEGG ID":"","MS1 Composite Spectrum":"(442.2107, 2331.48)(443.2152, 867.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mucronine B","Annotations":"Mucronine B [ C28 H36 N4 O4, overall=69.19, db=69.19, 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":"492.2733","Retention Time":"5.7215004","Score":"69.19","KEGG ID":"C10010","MS1 Composite Spectrum":"(493.2807, 6382.44)(494.2843, 2694.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Multiflorine","Annotations":"Multiflorine [ C15 H22 N2 O, overall=54.66, db=54.66, CAS ID=529-80-6, KEGG ID=C10775, METLIN ID=68568 ]","CAS Number":"529-80-6","ChEBI ID":"","Compound Name":"Multiflorine","Ionization mode":"+","Mass":"246.1728","Retention Time":"1.4305","Score":"54.66","KEGG ID":"C10775","MS1 Composite Spectrum":"(247.1802, 2619.57)(248.1808, 843.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Muscimol +5.5670004","Annotations":"Muscimol [ C4 H6 N2 O2, overall=57.88, db=57.88, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ]","CAS Number":"2763-96-4","ChEBI ID":"","Compound Name":"Muscimol +5.5670004","Ionization mode":"+","Mass":"114.0427","Retention Time":"5.5670004","Score":"57.88","KEGG ID":"C08311","MS1 Composite Spectrum":"(137.0321, 727.94)(115.05, 4517.93)(116.0535, 1093.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Musk xylene","Annotations":"Musk xylene [ C12 H15 N3 O6, overall=76.59, db=76.59, 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":"157.0618","Retention Time":"7.6415","Score":"76.59","KEGG ID":"C19462","MS1 Composite Spectrum":"(158.0693, 30774.19)(315.1306, 31590.99)(316.1338, 5677.6)(317.1283, 3197.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mycolipenic acid (C25)","Annotations":"Mycolipenic acid (C25) [ C25 H48 O2, overall=57.15, db=57.15, Lipid ID=LMFA01020336, METLIN ID=73748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mycolipenic acid (C25)","Ionization mode":"+","Mass":"402.3453","Retention Time":"1.157","Score":"57.15","KEGG ID":"","MS1 Composite Spectrum":"(403.3526, 3755.37)(404.3538, 1265.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H48 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01020336"},{"Metabolite":"Mycophenolate mofetil","Annotations":"Mycophenolate mofetil [ C23 H31 N O7, overall=96.53, db=96.53, 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":"433.2093","Retention Time":"5.149","Score":"96.53","KEGG ID":"C07908","MS1 Composite Spectrum":"(434.2165, 12669.41)(435.2199, 2991.14)(436.2238, 761.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-(3,4-Dichlorophenyl)-malonamate","Annotations":"N-(3,4-Dichlorophenyl)-malonamate [ C9 H7 Cl2 N O3, overall=57.71, db=57.71, KEGG ID=C04205, METLIN ID=66136 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(3,4-Dichlorophenyl)-malonamate","Ionization mode":"+","Mass":"264.0084","Retention Time":"7.2530003","Score":"57.71","KEGG ID":"C04205","MS1 Composite Spectrum":"(265.0157, 3214.65)(266.0175, 1461.95)(267.0146, 1194.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 Cl2 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-(3-Indolylacetyl)-L-isoleucine","Annotations":"N-(3-Indolylacetyl)-L-isoleucine [ C16 H20 N2 O3, overall=54.73, db=54.73, CAS ID=57105-45-0, METLIN ID=34533 ]","CAS Number":"57105-45-0","ChEBI ID":"","Compound Name":"N-(3-Indolylacetyl)-L-isoleucine","Ionization mode":"+","Mass":"288.1473","Retention Time":"1.4289999","Score":"54.73","KEGG ID":"","MS1 Composite Spectrum":"(289.1546, 3147.41)(290.1598, 1302.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O3","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=42.65, db=42.65, KEGG ID=C11842, METLIN ID=36735 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(3S-hydroxy-butanoyl)-homoserine lactone","Ionization mode":"+","Mass":"187.0852","Retention Time":"6.0655003","Score":"42.65","KEGG ID":"C11842","MS1 Composite Spectrum":"(188.0925, 3244.13)(189.0884, 1245.28)","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=79.45, db=79.45, METLIN ID=62422, HMP ID=HMDB11684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(6)-(Octanoyl)lysine","Ionization mode":"+","Mass":"272.21","Retention Time":"6.818","Score":"79.45","KEGG ID":"","MS1 Composite Spectrum":"(273.2173, 8272.91)(274.2198, 1789.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N2 O3","Frequency":"2","HMP ID":"HMDB11684","LMP ID":""},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine +6.272","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=84.49, db=84.49, 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 +6.272","Ionization mode":"+","Mass":"265.1316","Retention Time":"6.272","Score":"84.49","KEGG ID":"C04335","MS1 Composite Spectrum":"(266.1389, 5925.72)(267.1432, 955.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine +6.9075003","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=97.19, db=97.19, 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 +6.9075003","Ionization mode":"+","Mass":"265.1316","Retention Time":"6.9075003","Score":"97.19","KEGG ID":"C04335","MS1 Composite Spectrum":"(266.1389, 26981.67)(267.1431, 4037.5)(268.1426, 886.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Diethylphenylacetamide +6.5725","Annotations":"N,N-Diethylphenylacetamide [ C12 H17 N O, overall=54.63, db=54.63, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ]","CAS Number":"2431-96-1","ChEBI ID":"","Compound Name":"N,N-Diethylphenylacetamide +6.5725","Ionization mode":"+","Mass":"213.1111","Retention Time":"6.5725","Score":"54.63","KEGG ID":"C10938","MS1 Composite Spectrum":"(214.1184, 3530.73)(215.1268, 907.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-dimethylhistidine","Annotations":"N,N-dimethylhistidine [ C8 H13 N3 O2, overall=32.51, db=32.51, 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":"183.0993","Retention Time":"6.058","Score":"32.51","KEGG ID":"C04259","MS1 Composite Spectrum":"(184.1065, 3468.94)(185.1002, 987.57)(186.1129, 1196.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylvenlafaxine","Annotations":"N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=78.34, db=78.34, CAS ID=135308-74-6, METLIN ID=3007 ]","CAS Number":"135308-74-6","ChEBI ID":"","Compound Name":"N,O-Didesmethylvenlafaxine","Ionization mode":"+","Mass":"249.1736","Retention Time":"5.6445","Score":"78.34","KEGG ID":"","MS1 Composite Spectrum":"(250.1808, 5192.79)(251.1842, 1160.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylvenlafaxine +4.611","Annotations":"N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=97.06, db=97.06, CAS ID=135308-74-6, METLIN ID=3007 ]","CAS Number":"135308-74-6","ChEBI ID":"","Compound Name":"N,O-Didesmethylvenlafaxine +4.611","Ionization mode":"+","Mass":"249.1732","Retention Time":"4.611","Score":"97.06","KEGG ID":"","MS1 Composite Spectrum":"(250.1804, 28699.4)(251.1838, 5698.89)(252.1892, 743.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=99.04, db=99.04, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil","Ionization mode":"+","Mass":"426.2518","Retention Time":"4.0205","Score":"99.04","KEGG ID":"","MS1 Composite Spectrum":"(427.259, 15037.12)(428.2627, 4010.59)(429.2655, 802.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N6-Methyl-2'-deoxyadenosine","Annotations":"N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=60.39, db=60.39, 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":"265.1174","Retention Time":"2.6645","Score":"60.39","KEGG ID":"C03795","MS1 Composite Spectrum":"(266.1251, 3032.79)(267.1298, 777.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-a-Acetylcitrulline","Annotations":"N-a-Acetylcitrulline [ C8 H15 N3 O4, overall=61.00, db=61.00, CAS ID=33965-42-3, KEGG ID=C15532, METLIN ID=5819, HMP ID=HMDB00856 ]","CAS Number":"33965-42-3","ChEBI ID":"","Compound Name":"N-a-Acetylcitrulline","Ionization mode":"+","Mass":"217.1059","Retention Time":"6.0605","Score":"61","KEGG ID":"C15532","MS1 Composite Spectrum":"(218.1132, 2466.12)(219.1127, 609.8)(220.1183, 1255.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N3 O4","Frequency":"2","HMP ID":"HMDB00856","LMP ID":""},{"Metabolite":"N-Acetyl-aspartyl-glutamate","Annotations":"N-Acetyl-aspartyl-glutamate [ C11 H16 N2 O8, overall=62.53, db=62.53, CAS ID=3106-85-2, KEGG ID=C12270, METLIN ID=69407 ]","CAS Number":"3106-85-2","ChEBI ID":"","Compound Name":"N-Acetyl-aspartyl-glutamate","Ionization mode":"+","Mass":"304.0917","Retention Time":"5.865","Score":"62.53","KEGG ID":"C12270","MS1 Composite Spectrum":"(305.0993, 4213.3)(306.1012, 995.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylimidazole +3.9645","Annotations":"N-Acetylimidazole [ C5 H6 N2 O, overall=45.64, db=45.64, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ]","CAS Number":"2466-76-4","ChEBI ID":"","Compound Name":"N-Acetylimidazole +3.9645","Ionization mode":"+","Mass":"110.0481","Retention Time":"3.9645","Score":"45.64","KEGG ID":"C02560","MS1 Composite Spectrum":"(111.0561, 4166.51)(128.0813, 6038.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylimidazole +7.701","Annotations":"N-Acetylimidazole [ C5 H6 N2 O, overall=80.76, db=80.76, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ]","CAS Number":"2466-76-4","ChEBI ID":"","Compound Name":"N-Acetylimidazole +7.701","Ionization mode":"+","Mass":"127.0741","Retention Time":"7.701","Score":"80.76","KEGG ID":"C02560","MS1 Composite Spectrum":"(128.0814, 8898.31)(129.0832, 927.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-p-benzoquinonimine","Annotations":"N-Acetyl-p-benzoquinonimine [ C8 H7 N O2, overall=85.82, db=85.82, CAS ID=50700-49-7, METLIN ID=578 ]","CAS Number":"50700-49-7","ChEBI ID":"","Compound Name":"N-Acetyl-p-benzoquinonimine","Ionization mode":"+","Mass":"149.0478","Retention Time":"2.1275","Score":"85.82","KEGG ID":"","MS1 Composite Spectrum":"(150.0551, 19641.77)(151.0588, 2136.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylserine","Annotations":"N-Acetylserine [ C5 H9 N O4, overall=57.31, db=57.31, 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":"164.0787","Retention Time":"7.664","Score":"57.31","KEGG ID":"","MS1 Composite Spectrum":"(165.0862, 7365.09)(166.0853, 999.46)(329.1641, 5752.08)(330.1656, 1324.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O4","Frequency":"2","HMP ID":"HMDB02931","LMP ID":""},{"Metabolite":"Naloxol","Annotations":"Naloxol [ C19 H23 N O4, overall=61.09, db=61.09, CAS ID=58691-01-3, METLIN ID=1419 ]","CAS Number":"58691-01-3","ChEBI ID":"","Compound Name":"Naloxol","Ionization mode":"+","Mass":"346.1894","Retention Time":"1.625","Score":"61.09","KEGG ID":"","MS1 Composite Spectrum":"(347.1972, 1900.54)(348.1979, 667.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nap-Nap-OH","Annotations":"Nap-Nap-OH [ C31 H24 N2 O6, overall=73.25, db=73.25, METLIN ID=65337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nap-Nap-OH","Ionization mode":"+","Mass":"520.1624","Retention Time":"3.928","Score":"73.25","KEGG ID":"","MS1 Composite Spectrum":"(521.1692, 4575.36)(522.1724, 1522.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H24 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nap-Nap-OH +3.0275002","Annotations":"Nap-Nap-OH [ C31 H24 N2 O6, overall=58.39, db=58.39, METLIN ID=65337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nap-Nap-OH +3.0275002","Ionization mode":"+","Mass":"520.1666","Retention Time":"3.0275002","Score":"58.39","KEGG ID":"","MS1 Composite Spectrum":"(543.1551, 1601.19)(521.1741, 4821.13)(522.1775, 1393.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H24 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzylformamide","Annotations":"N-Benzylformamide [ C8 H9 N O, overall=81.62, db=81.62, 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":"135.0682","Retention Time":"4.9185","Score":"81.62","KEGG ID":"C15561","MS1 Composite Spectrum":"(136.0755, 6456.48)(137.0782, 865.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzyloxycarbonylglycine","Annotations":"N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=78.28, db=78.28, 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":"209.0691","Retention Time":"4.0155","Score":"78.28","KEGG ID":"C03710","MS1 Composite Spectrum":"(210.0764, 5406.88)(211.0814, 787.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O4","Frequency":"2","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=45.53, db=45.53, 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":"191.1187","Retention Time":"4.2955","Score":"45.53","KEGG ID":"C15344","MS1 Composite Spectrum":"(214.1102, 1303.32)(192.126, 2831.27)(193.1297, 749.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Cyclohexylformamide +5.6095","Annotations":"N-Cyclohexylformamide [ C7 H13 N O, overall=86.86, db=86.86, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ]","CAS Number":"766-93-8","ChEBI ID":"","Compound Name":"N-Cyclohexylformamide +5.6095","Ionization mode":"+","Mass":"127.1","Retention Time":"5.6095","Score":"86.86","KEGG ID":"C11519","MS1 Composite Spectrum":"(128.1081, 6449.39)(145.1335, 16538.3)(146.1358, 1565.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethylclobazam","Annotations":"N-Desmethylclobazam [ C15 H11 Cl N2 O2, overall=70.77, db=70.77, CAS ID=22316-55-8, METLIN ID=1864 ]","CAS Number":"22316-55-8","ChEBI ID":"","Compound Name":"N-Desmethylclobazam","Ionization mode":"+","Mass":"303.0776","Retention Time":"2.0939999","Score":"70.77","KEGG ID":"","MS1 Composite Spectrum":"(304.085, 11834.64)(305.0886, 1746.67)(306.083, 972.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H11 Cl N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethylnefopam glucuronide","Annotations":"N-Desmethylnefopam glucuronide [ C22 H25 N O7, overall=57.99, db=57.99, CAS ID=, METLIN ID=1485 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Desmethylnefopam glucuronide","Ionization mode":"+","Mass":"432.1893","Retention Time":"2.82","Score":"57.99","KEGG ID":"","MS1 Composite Spectrum":"(433.1966, 2524.15)(434.2021, 1091.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nefopam","Annotations":"Nefopam [ C17 H19 N O, overall=70.54, db=70.54, CAS ID=13669-70-0, METLIN ID=1482 ]","CAS Number":"13669-70-0","ChEBI ID":"","Compound Name":"Nefopam","Ionization mode":"+","Mass":"253.1474","Retention Time":"1.084","Score":"70.54","KEGG ID":"","MS1 Composite Spectrum":"(254.1547, 11914.08)(255.16, 2893.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nerol","Annotations":"Nerol [ C10 H18 O, overall=36.77, db=36.77, CAS ID=106-25-2, KEGG ID=C09871, METLIN ID=41105, HMP ID=HMDB05812 ]","CAS Number":"106-25-2","ChEBI ID":"","Compound Name":"Nerol","Ionization mode":"+","Mass":"154.1351","Retention Time":"1.173","Score":"36.77","KEGG ID":"C09871","MS1 Composite Spectrum":"(155.1421, 769.33)(326.3039, 1744.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O","Frequency":"2","HMP ID":"HMDB05812","LMP ID":""},{"Metabolite":"Neurodazine +1.8585","Annotations":"Neurodazine [ C27 H21 Cl N2 O3, overall=51.31, db=51.31, CAS ID=937807-66-4, METLIN ID=64807 ]","CAS Number":"937807-66-4","ChEBI ID":"","Compound Name":"Neurodazine +1.8585","Ionization mode":"+","Mass":"456.1228","Retention Time":"1.8585","Score":"51.31","KEGG ID":"","MS1 Composite Spectrum":"(457.1305, 3614.15)(458.1315, 1314.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H21 Cl N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Neurodazine +6.0594997","Annotations":"Neurodazine [ C27 H21 Cl N2 O3, overall=61.83, db=61.83, CAS ID=937807-66-4, METLIN ID=64807 ]","CAS Number":"937807-66-4","ChEBI ID":"","Compound Name":"Neurodazine +6.0594997","Ionization mode":"+","Mass":"473.1501","Retention Time":"6.0594997","Score":"61.83","KEGG ID":"","MS1 Composite Spectrum":"(474.1574, 4281.32)(475.1617, 823.04)(476.1683, 770.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H21 Cl N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine","Annotations":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine [ C7 H10 N4 O, overall=45.79, db=45.79, KEGG ID=C19872, METLIN ID=73404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine","Ionization mode":"+","Mass":"166.0857","Retention Time":"2.4320002","Score":"45.79","KEGG ID":"C19872","MS1 Composite Spectrum":"(189.0762, 2311.26)(167.0924, 3465.92)(168.0999, 1134.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ngamma-Nitro-L-arginine","Annotations":"Ngamma-Nitro-L-arginine [ C6 H13 N5 O4, overall=56.08, db=56.08, KEGG ID=C03417, METLIN ID=65976 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ngamma-Nitro-L-arginine","Ionization mode":"+","Mass":"241.0782","Retention Time":"1.3199999","Score":"56.08","KEGG ID":"C03417","MS1 Composite Spectrum":"(242.0851, 4092.69)(243.0891, 1003.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NH-DVal(NMe)-Val-OMe","Annotations":"NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=64.74, db=64.74, METLIN ID=65477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NH-DVal(NMe)-Val-OMe","Ionization mode":"+","Mass":"244.1788","Retention Time":"5.7695","Score":"64.74","KEGG ID":"","MS1 Composite Spectrum":"(245.186, 5021.69)(246.1874, 1252.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-heptanoyl-homoserine lactone +1.4219999","Annotations":"N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=80.92, db=80.92, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ]","CAS Number":"177158-20-2","ChEBI ID":"","Compound Name":"N-heptanoyl-homoserine lactone +1.4219999","Ionization mode":"+","Mass":"213.1371","Retention Time":"1.4219999","Score":"80.92","KEGG ID":"C11844","MS1 Composite Spectrum":"(236.129, 589.55)(214.1443, 28697.18)(215.1486, 4415.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=39.34, db=39.34, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine","Ionization mode":"+","Mass":"181.0746","Retention Time":"6.567","Score":"39.34","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0819, 3474.55)(183.0848, 742.43)(184.0712, 1022.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +1.676","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=26.78, db=26.78, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +1.676","Ionization mode":"+","Mass":"181.0749","Retention Time":"1.676","Score":"26.78","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0816, 3820.75)(183.0916, 1625.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +2.5025","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=43.54, db=43.54, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +2.5025","Ionization mode":"+","Mass":"198.1011","Retention Time":"2.5025","Score":"43.54","KEGG ID":"C19712","MS1 Composite Spectrum":"(199.1084, 5932.25)(200.1213, 1118.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxypentobarbital","Annotations":"N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=78.11, db=78.11, CAS ID=62298-51-5, METLIN ID=1765 ]","CAS Number":"62298-51-5","ChEBI ID":"","Compound Name":"N-Hydroxypentobarbital","Ionization mode":"+","Mass":"242.1267","Retention Time":"7.2825","Score":"78.11","KEGG ID":"","MS1 Composite Spectrum":"(243.134, 8120.33)(244.1377, 1521.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nicotinamide riboside","Annotations":"Nicotinamide riboside [ C11 H15 N2 O5, overall=60.28, db=60.28, 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":"254.0909","Retention Time":"1.4165001","Score":"60.28","KEGG ID":"C03150","MS1 Composite Spectrum":"(277.08, 744.76)(255.098, 7532.09)(256.1056, 1530.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N2 O5","Frequency":"2","HMP ID":"HMDB00855","LMP ID":""},{"Metabolite":"Nicotinamide riboside +1.4165001","Annotations":"Nicotinamide riboside [ C11 H15 N2 O5, overall=89.61, db=89.61, 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 +1.4165001","Ionization mode":"+","Mass":"237.064","Retention Time":"1.4165001","Score":"89.61","KEGG ID":"C03150","MS1 Composite Spectrum":"(238.0717, 1468.6)(255.0982, 14454.11)(256.1023, 1346.76)(257.1055, 553.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N2 O5","Frequency":"2","HMP ID":"HMDB00855","LMP ID":""},{"Metabolite":"Niguldipine","Annotations":"Niguldipine [ C36 H39 N3 O6, overall=48.77, db=48.77, CAS ID=102993-22-6, KEGG ID=C11236, METLIN ID=68934 ]","CAS Number":"102993-22-6","ChEBI ID":"","Compound Name":"Niguldipine","Ionization mode":"+","Mass":"609.2813","Retention Time":"1.337","Score":"48.77","KEGG ID":"C11236","MS1 Composite Spectrum":"(610.2886, 1877.88)(611.2895, 926.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H39 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-isovalerylglycine +1.7674999","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=52.99, db=52.99, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine +1.7674999","Ionization mode":"+","Mass":"159.0899","Retention Time":"1.7674999","Score":"52.99","KEGG ID":"","MS1 Composite Spectrum":"(160.0971, 3573.25)(161.1023, 867.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-isovalerylglycine +5.842","Annotations":"N-isovalerylglycine [ C7 H13 N O3, overall=50.70, db=50.70, CAS ID=16284-60-9, METLIN ID=4128 ]","CAS Number":"16284-60-9","ChEBI ID":"","Compound Name":"N-isovalerylglycine +5.842","Ionization mode":"+","Mass":"159.0909","Retention Time":"5.842","Score":"50.7","KEGG ID":"","MS1 Composite Spectrum":"(160.0982, 3348.34)(161.0971, 804.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nitramine","Annotations":"Nitramine [ C10 H19 N O, overall=70.23, db=70.23, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ]","CAS Number":"49620-06-6","ChEBI ID":"","Compound Name":"Nitramine","Ionization mode":"+","Mass":"169.1467","Retention Time":"1.1445","Score":"70.23","KEGG ID":"C10163","MS1 Composite Spectrum":"(170.154, 4733.66)(171.1604, 794.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"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=97.02, db=97.02, 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":"290.1995","Retention Time":"4.407","Score":"97.02","KEGG ID":"","MS1 Composite Spectrum":"(291.2068, 33026.36)(292.2103, 5560.54)(293.2102, 1090.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methyltyramine","Annotations":"N-Methyltyramine [ C9 H13 N O, overall=70.67, db=70.67, CAS ID=370-98-9, KEGG ID=C02442, METLIN ID=58167, HMP ID=HMDB03633 ]","CAS Number":"370-98-9","ChEBI ID":"","Compound Name":"N-Methyltyramine","Ionization mode":"+","Mass":"151.1","Retention Time":"3.0815","Score":"70.67","KEGG ID":"C02442","MS1 Composite Spectrum":"(152.1072, 17387.74)(153.1081, 2898.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O","Frequency":"2","HMP ID":"HMDB03633","LMP ID":""},{"Metabolite":"N-Monomethyl-2-aminoethylphosphonate","Annotations":"N-Monomethyl-2-aminoethylphosphonate [ C3 H10 N O3 P, overall=44.87, db=44.87, CAS ID=, KEGG ID=C05679, METLIN ID=63593 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Monomethyl-2-aminoethylphosphonate","Ionization mode":"+","Mass":"156.0651","Retention Time":"3.1065001","Score":"44.87","KEGG ID":"C05679","MS1 Composite Spectrum":"(157.0724, 3715.04)(158.0835, 1253.44)(313.1398, 627.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H10 N O3 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosodi-n-propylamine","Annotations":"N-Nitrosodi-n-propylamine [ C6 H14 N2 O, overall=86.35, db=86.35, 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":"130.1103","Retention Time":"6.4685","Score":"86.35","KEGG ID":"C19279","MS1 Composite Spectrum":"(153.1004, 1334.65)(131.1176, 75657.18)(132.1207, 6868.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-nonanoyl-L-Homoserine lactone","Annotations":"N-nonanoyl-L-Homoserine lactone [ C13 H23 N O3, overall=86.56, db=86.56, 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":"258.1943","Retention Time":"8.153","Score":"86.56","KEGG ID":"","MS1 Composite Spectrum":"(259.2018, 8175.84)(260.2053, 1241.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nonanoyl-CoA","Annotations":"Nonanoyl-CoA [ C30 H52 N7 O17 P3 S, overall=64.20, db=64.20, KEGG ID=C01942, METLIN ID=65683 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonanoyl-CoA","Ionization mode":"+","Mass":"924.2622","Retention Time":"1.0120001","Score":"64.2","KEGG ID":"C01942","MS1 Composite Spectrum":"(925.2695, 3285.7)(926.269, 2824.18)(927.2686, 1769.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 N7 O17 P3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nonanoyl-CoA +1.014","Annotations":"Nonanoyl-CoA [ C30 H52 N7 O17 P3 S, overall=41.61, db=41.61, KEGG ID=C01942, METLIN ID=65683 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonanoyl-CoA +1.014","Ionization mode":"+","Mass":"907.2401","Retention Time":"1.014","Score":"41.61","KEGG ID":"C01942","MS1 Composite Spectrum":"(908.2474, 7927.59)(909.2447, 6341.91)(910.2372, 6574.15)(911.2332, 3578.31)(912.2287, 2503.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 N7 O17 P3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nonate","Annotations":"Nonate [ C9 H16 O4, overall=46.28, db=46.28, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate","Ionization mode":"+","Mass":"188.1056","Retention Time":"1.1775","Score":"46.28","KEGG ID":"","MS1 Composite Spectrum":"(189.1135, 1118.01)(206.1392, 3681.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"2","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Normeperidinic acid glucuronide","Annotations":"Normeperidinic acid glucuronide [ C18 H23 N O8, overall=64.89, db=64.89, CAS ID=71177-39-4, METLIN ID=1134 ]","CAS Number":"71177-39-4","ChEBI ID":"","Compound Name":"Normeperidinic acid glucuronide","Ionization mode":"+","Mass":"381.1432","Retention Time":"2.7554998","Score":"64.89","KEGG ID":"","MS1 Composite Spectrum":"(382.1505, 2820.06)(383.1508, 834.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Noroxymorphone","Annotations":"Noroxymorphone [ C16 H17 N O4, overall=84.36, db=84.36, CAS ID=33522-95-1, METLIN ID=1424 ]","CAS Number":"33522-95-1","ChEBI ID":"","Compound Name":"Noroxymorphone","Ionization mode":"+","Mass":"304.1426","Retention Time":"2.1595001","Score":"84.36","KEGG ID":"","MS1 Composite Spectrum":"(305.1499, 8632.25)(306.1527, 1758.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Noroxymorphone +2.2745","Annotations":"Noroxymorphone [ C16 H17 N O4, overall=81.40, db=81.40, CAS ID=33522-95-1, METLIN ID=1424 ]","CAS Number":"33522-95-1","ChEBI ID":"","Compound Name":"Noroxymorphone +2.2745","Ionization mode":"+","Mass":"304.1432","Retention Time":"2.2745","Score":"81.4","KEGG ID":"","MS1 Composite Spectrum":"(305.1503, 4814.33)(306.1524, 1017.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-palmitoyl phenylalanine","Annotations":"N-palmitoyl phenylalanine [ C25 H41 N O3, overall=53.00, db=53.00, Lipid ID=LMFA08020091, METLIN ID=75473 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl phenylalanine","Ionization mode":"+","Mass":"403.3165","Retention Time":"1.1535001","Score":"53","KEGG ID":"","MS1 Composite Spectrum":"(404.3194, 2232.43)(405.3134, 1009.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H41 N O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA08020091"},{"Metabolite":"N-undecanoyl-L-Homoserine lactone","Annotations":"N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=99.30, db=99.30, 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":"286.2257","Retention Time":"6.5895","Score":"99.3","KEGG ID":"","MS1 Composite Spectrum":"(287.233, 42263.36)(288.2365, 7912.53)(289.2385, 1015.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-?-D-Xylosylzeatin","Annotations":"O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=79.01, db=79.01, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-?-D-Xylosylzeatin","Ionization mode":"+","Mass":"351.1539","Retention Time":"6.059","Score":"79.01","KEGG ID":"C03300","MS1 Composite Spectrum":"(352.1612, 7074.75)(353.1659, 1542.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylhomoserine","Annotations":"O-Acetylhomoserine [ C6 H11 N O4, overall=63.68, db=63.68, 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":"161.0701","Retention Time":"2.9745","Score":"63.68","KEGG ID":"C01077","MS1 Composite Spectrum":"(184.0611, 1356.19)(162.0768, 1909.23)(163.0766, 286.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylhomoserine +2.481","Annotations":"O-Acetylhomoserine [ C6 H11 N O4, overall=55.05, db=55.05, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ]","CAS Number":"7540-67-2","ChEBI ID":"","Compound Name":"O-Acetylhomoserine +2.481","Ionization mode":"+","Mass":"161.0693","Retention Time":"2.481","Score":"55.05","KEGG ID":"C01077","MS1 Composite Spectrum":"(184.0603, 1407.26)(162.0764, 2982.44)(163.0777, 788.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Obtusilic acid +1.143","Annotations":"Obtusilic acid [ C10 H18 O2, overall=23.83, db=23.83, Lipid ID=LMFA01030031, METLIN ID=34721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Obtusilic acid +1.143","Ionization mode":"+","Mass":"170.1288","Retention Time":"1.143","Score":"23.83","KEGG ID":"","MS1 Composite Spectrum":"(171.1355, 2223.95)(358.2934, 726.18)(341.2677, 1335.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01030031"},{"Metabolite":"Octylamine","Annotations":"Octylamine [ C8 H19 N, overall=99.45, db=99.45, CAS ID=111-86-4, KEGG ID=C01740, METLIN ID=65641 ]","CAS Number":"111-86-4","ChEBI ID":"","Compound Name":"Octylamine","Ionization mode":"+","Mass":"129.1517","Retention Time":"4.1955","Score":"99.45","KEGG ID":"C01740","MS1 Composite Spectrum":"(130.159, 54764.27)(131.1624, 5177.08)(132.1641, 747.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H19 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-Desmethylvenlafaxine","Annotations":"O-Desmethylvenlafaxine [ C16 H25 N O2, overall=93.09, db=93.09, CAS ID=93413-62-8, METLIN ID=3006 ]","CAS Number":"93413-62-8","ChEBI ID":"","Compound Name":"O-Desmethylvenlafaxine","Ionization mode":"+","Mass":"263.1887","Retention Time":"4.612","Score":"93.09","KEGG ID":"","MS1 Composite Spectrum":"(264.1958, 22291.63)(265.1999, 4845.45)(266.1952, 710.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"O-Desmethylverapamil","Annotations":"O-Desmethylverapamil [ C26 H36 N2 O4, overall=96.99, db=96.99, CAS ID=67018-80-8, METLIN ID=3012 ]","CAS Number":"67018-80-8","ChEBI ID":"","Compound Name":"O-Desmethylverapamil","Ionization mode":"+","Mass":"440.2674","Retention Time":"4.016","Score":"96.99","KEGG ID":"","MS1 Composite Spectrum":"(441.2747, 38893.13)(442.2778, 10954.25)(443.2768, 2291.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Okadaic acid","Annotations":"Okadaic acid [ C44 H68 O13, overall=55.42, db=55.42, CAS ID=78111-17-8, KEGG ID=C01945, METLIN ID=65684 ]","CAS Number":"78111-17-8","ChEBI ID":"","Compound Name":"Okadaic acid","Ionization mode":"+","Mass":"826.4512","Retention Time":"1.1035","Score":"55.42","KEGG ID":"C01945","MS1 Composite Spectrum":"(827.4584, 6036.1)(828.4623, 2648.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H68 O13","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine","Annotations":"Olanzapine [ C17 H20 N4 S, overall=69.84, db=69.84, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine","Ionization mode":"+","Mass":"334.1239","Retention Time":"3.552","Score":"69.84","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1311, 7372.46)(336.1349, 1164.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"2","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine +3.5809999","Annotations":"Olanzapine [ C17 H20 N4 S, overall=60.56, db=60.56, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +3.5809999","Ionization mode":"+","Mass":"312.1422","Retention Time":"3.5809999","Score":"60.56","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1318, 6883.29)(336.1357, 928.02)(313.1496, 1258.83)(330.1757, 1720.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"2","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine +4.1235","Annotations":"Olanzapine [ C17 H20 N4 S, overall=68.71, db=68.71, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +4.1235","Ionization mode":"+","Mass":"334.1238","Retention Time":"4.1235","Score":"68.71","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.131, 8578.74)(336.1346, 1191.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"2","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine +4.27","Annotations":"Olanzapine [ C17 H20 N4 S, overall=72.61, db=72.61, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +4.27","Ionization mode":"+","Mass":"312.1419","Retention Time":"4.27","Score":"72.61","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1313, 6256.15)(336.1345, 1194.68)(337.142, 610.41)(313.1498, 1653.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"2","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olomoucine","Annotations":"Olomoucine [ C15 H18 N6 O, overall=79.28, db=79.28, CAS ID=101622-51-9, METLIN ID=45229 ]","CAS Number":"101622-51-9","ChEBI ID":"","Compound Name":"Olomoucine","Ionization mode":"+","Mass":"298.1531","Retention Time":"6.892","Score":"79.28","KEGG ID":"","MS1 Composite Spectrum":"(299.1603, 4725.7)(300.163, 1038.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N6 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Omeprazole sulfide","Annotations":"Omeprazole sulfide [ C17 H19 N3 O2 S, overall=70.31, db=70.31, CAS ID=73590-85-9, METLIN ID=1635 ]","CAS Number":"73590-85-9","ChEBI ID":"","Compound Name":"Omeprazole sulfide","Ionization mode":"+","Mass":"329.1191","Retention Time":"1.4790001","Score":"70.31","KEGG ID":"","MS1 Composite Spectrum":"(330.1264, 5932.7)(331.1338, 1639.4)(332.1257, 1165.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N3 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Omeprazole sulfide +1.5044999","Annotations":"Omeprazole sulfide [ C17 H19 N3 O2 S, overall=87.97, db=87.97, CAS ID=73590-85-9, METLIN ID=1635 ]","CAS Number":"73590-85-9","ChEBI ID":"","Compound Name":"Omeprazole sulfide +1.5044999","Ionization mode":"+","Mass":"351.1012","Retention Time":"1.5044999","Score":"87.97","KEGG ID":"","MS1 Composite Spectrum":"(352.1085, 11900.38)(353.1142, 3100.99)(354.108, 999.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N3 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ornaline","Annotations":"Ornaline [ C10 H18 N2 O6, overall=38.87, db=38.87, KEGG ID=C01683, METLIN ID=65631 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ornaline","Ionization mode":"+","Mass":"131.0577","Retention Time":"6.4445","Score":"38.87","KEGG ID":"C01683","MS1 Composite Spectrum":"(132.0663, 751.79)(263.1222, 1389.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Orthothymotinic Acid","Annotations":"Orthothymotinic Acid [ C11 H14 O3, overall=74.18, db=74.18, CAS ID=548-51-6, METLIN ID=43837 ]","CAS Number":"548-51-6","ChEBI ID":"","Compound Name":"Orthothymotinic Acid","Ionization mode":"+","Mass":"216.0762","Retention Time":"3.5415","Score":"74.18","KEGG ID":"","MS1 Composite Spectrum":"(217.0835, 5569.35)(218.088, 1065.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Oxamflatin","Annotations":"Oxamflatin [ C17 H14 N2 O4 S, overall=69.39, db=69.39, CAS ID=151720-43-3, METLIN ID=64801 ]","CAS Number":"151720-43-3","ChEBI ID":"","Compound Name":"Oxamflatin","Ionization mode":"+","Mass":"359.0936","Retention Time":"4.9535","Score":"69.39","KEGG ID":"","MS1 Composite Spectrum":"(360.1008, 4953.25)(361.1052, 1220.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 N2 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Oxfendazole","Annotations":"Oxfendazole [ C15 H13 N3 O3 S, overall=72.06, db=72.06, CAS ID=53716-50-0, METLIN ID=43289 ]","CAS Number":"53716-50-0","ChEBI ID":"","Compound Name":"Oxfendazole","Ionization mode":"+","Mass":"315.0684","Retention Time":"1.427","Score":"72.06","KEGG ID":"","MS1 Composite Spectrum":"(316.0757, 4418.37)(317.0797, 839.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N3 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Oxidized Latia luciferin","Annotations":"Oxidized Latia luciferin [ C13 H22 O, overall=77.18, db=77.18, KEGG ID=C03527, METLIN ID=65996 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxidized Latia luciferin","Ionization mode":"+","Mass":"216.1478","Retention Time":"5.433","Score":"77.18","KEGG ID":"C03527","MS1 Composite Spectrum":"(217.1551, 3827.64)(218.161, 561.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O","Frequency":"2","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=59.22, db=59.22, Lipid ID=LMGP10010077, METLIN ID=81243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(13:0/18:3(6Z,9Z,12Z))","Ionization mode":"+","Mass":"650.3918","Retention Time":"7.0585003","Score":"59.22","KEGG ID":"","MS1 Composite Spectrum":"(651.399, 9981.79)(652.4021, 1280.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H61 O8 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP10010077"},{"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=69.82, db=69.82, Lipid ID=LMGP10010079, METLIN ID=81245 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(13:0/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"+","Mass":"648.3756","Retention Time":"4.83","Score":"69.82","KEGG ID":"","MS1 Composite Spectrum":"(649.3828, 13148.46)(650.3863, 3700.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H59 O8 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP10010079"},{"Metabolite":"Panaxynol","Annotations":"Panaxynol [ C17 H24 O, overall=75.65, db=75.65, Lipid ID=LMFA05000019, KEGG ID=C17447, METLIN ID=36476 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Panaxynol","Ionization mode":"+","Mass":"266.1634","Retention Time":"4.453","Score":"75.65","KEGG ID":"C17447","MS1 Composite Spectrum":"(267.171, 4338.37)(268.1768, 993.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000019"},{"Metabolite":"Pantetheine","Annotations":"Pantetheine [ C11 H22 N2 O4 S, overall=83.40, db=83.40, 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":"278.1303","Retention Time":"1.821","Score":"83.4","KEGG ID":"C00831","MS1 Composite Spectrum":"(301.1198, 2653.62)(279.1376, 16831.2)(280.1419, 2663.68)(281.1416, 1514.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O4 S","Frequency":"2","HMP ID":"HMDB03426","LMP ID":""},{"Metabolite":"para-Benzoquinone dioxime +1.734","Annotations":"para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=58.58, db=58.58, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ]","CAS Number":"105-11-3","ChEBI ID":"","Compound Name":"para-Benzoquinone dioxime +1.734","Ionization mode":"+","Mass":"138.0437","Retention Time":"1.734","Score":"58.58","KEGG ID":"C19345","MS1 Composite Spectrum":"(139.0509, 9306.1)(140.0489, 1647.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Paravallarine","Annotations":"Paravallarine [ C22 H33 N O2, overall=64.84, db=64.84, CAS ID=510-31-6, KEGG ID=C10814, METLIN ID=68602 ]","CAS Number":"510-31-6","ChEBI ID":"","Compound Name":"Paravallarine","Ionization mode":"+","Mass":"365.2312","Retention Time":"1.859","Score":"64.84","KEGG ID":"C10814","MS1 Composite Spectrum":"(366.2385, 3649.74)(367.24, 1034.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H33 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pargyline +6.3295","Annotations":"Pargyline [ C11 H13 N, overall=76.61, db=76.61, CAS ID=306-07-0, KEGG ID=C07414, METLIN ID=44165 ]","CAS Number":"306-07-0","ChEBI ID":"","Compound Name":"Pargyline +6.3295","Ionization mode":"+","Mass":"181.0856","Retention Time":"6.3295","Score":"76.61","KEGG ID":"C07414","MS1 Composite Spectrum":"(182.0929, 8422.24)(183.1055, 1241.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PE(17:2(9Z,12Z)/0:0)","Annotations":"PE(17:2(9Z,12Z)/0:0) [ C22 H42 N O7 P, overall=65.76, db=65.76, Lipid ID=LMGP02050016, METLIN ID=77682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(17:2(9Z,12Z)/0:0)","Ionization mode":"+","Mass":"485.2524","Retention Time":"1.9265001","Score":"65.76","KEGG ID":"","MS1 Composite Spectrum":"(486.2597, 2449.33)(487.2625, 925.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 N O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02050016"},{"Metabolite":"PE(18:1(9Z)/0:0)","Annotations":"PE(18:1(9Z)/0:0) [ C23 H46 N O7 P, overall=59.33, db=59.33, Lipid ID=LMGP02050004, CAS ID=89576-29-4, METLIN ID=40778 ]","CAS Number":"89576-29-4","ChEBI ID":"","Compound Name":"PE(18:1(9Z)/0:0)","Ionization mode":"+","Mass":"501.2824","Retention Time":"1.8364999","Score":"59.33","KEGG ID":"","MS1 Composite Spectrum":"(502.2908, 2272.23)(503.296, 952.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02050004"},{"Metabolite":"PE(19:0/0:0)","Annotations":"PE(19:0/0:0) [ C24 H50 N O7 P, overall=16.53, db=16.53, Lipid ID=LMGP02050028, METLIN ID=77694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(19:0/0:0)","Ionization mode":"+","Mass":"495.3283","Retention Time":"6.682","Score":"16.53","KEGG ID":"","MS1 Composite Spectrum":"(518.3168, 3187.02)(496.3394, 1524.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H50 N O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02050028"},{"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=46.55, db=46.55, Lipid ID=LMGP02020098, METLIN ID=77577 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(O-16:0/18:3(9Z,12Z,15Z))","Ionization mode":"+","Mass":"721.4971","Retention Time":"2.125","Score":"46.55","KEGG ID":"","MS1 Composite Spectrum":"(722.5044, 2452.28)(723.509, 1094.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H74 N O7 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP02020098"},{"Metabolite":"Pefurazoate","Annotations":"Pefurazoate [ C18 H23 N3 O4, overall=67.04, db=67.04, CAS ID=101903-30-4, KEGG ID=C18480, METLIN ID=72286 ]","CAS Number":"101903-30-4","ChEBI ID":"","Compound Name":"Pefurazoate","Ionization mode":"+","Mass":"345.1681","Retention Time":"1.4530001","Score":"67.04","KEGG ID":"C18480","MS1 Composite Spectrum":"(346.1754, 3016.67)(347.1813, 894.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H23 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pelargonyl acetic acid","Annotations":"Pelargonyl acetic acid [ C11 H20 O3, overall=43.83, db=43.83, Lipid ID=LMFA01060034, METLIN ID=35728 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pelargonyl acetic acid","Ionization mode":"+","Mass":"217.168","Retention Time":"4.6485","Score":"43.83","KEGG ID":"","MS1 Composite Spectrum":"(218.1751, 2956.2)(219.1827, 1102.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060034"},{"Metabolite":"Pentetic acid","Annotations":"Pentetic acid [ C14 H23 N3 O10, overall=60.57, db=60.57, CAS ID=, METLIN ID=43302 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentetic acid","Ionization mode":"+","Mass":"393.1377","Retention Time":"1.394","Score":"60.57","KEGG ID":"","MS1 Composite Spectrum":"(394.1449, 5704.89)(395.1483, 1964.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N3 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pentobarbital","Annotations":"Pentobarbital [ C11 H18 N2 O3, overall=55.21, db=55.21, CAS ID=76-74-4, KEGG ID=C07422, METLIN ID=494 ]","CAS Number":"76-74-4","ChEBI ID":"","Compound Name":"Pentobarbital","Ionization mode":"+","Mass":"226.134","Retention Time":"6.9674997","Score":"55.21","KEGG ID":"C07422","MS1 Composite Spectrum":"(227.1412, 2702.47)(228.1349, 714.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindopril lactam","Annotations":"Perindopril lactam [ C19 H30 N2 O4, overall=73.74, db=73.74, CAS ID=129970-98-5, METLIN ID=1799 ]","CAS Number":"129970-98-5","ChEBI ID":"","Compound Name":"Perindopril lactam","Ionization mode":"+","Mass":"367.2463","Retention Time":"7.4785004","Score":"73.74","KEGG ID":"","MS1 Composite Spectrum":"(368.2539, 11828.42)(369.257, 1637.42)(735.499, 2860.65)(736.5042, 1263.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindopril lactam +7.535","Annotations":"Perindopril lactam [ C19 H30 N2 O4, overall=74.02, db=74.02, CAS ID=129970-98-5, METLIN ID=1799 ]","CAS Number":"129970-98-5","ChEBI ID":"","Compound Name":"Perindopril lactam +7.535","Ionization mode":"+","Mass":"367.2466","Retention Time":"7.535","Score":"74.02","KEGG ID":"","MS1 Composite Spectrum":"(368.2539, 8799.87)(369.2573, 1229.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A +1.62","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=69.96, db=69.96, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A +1.62","Ionization mode":"+","Mass":"322.1886","Retention Time":"1.62","Score":"69.96","KEGG ID":"","MS1 Composite Spectrum":"(345.176, 789.63)(323.1963, 4267.29)(324.201, 1068.06)(325.198, 628.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A +7.4085","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=73.67, db=73.67, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A +7.4085","Ionization mode":"+","Mass":"322.1889","Retention Time":"7.4085","Score":"73.67","KEGG ID":"","MS1 Composite Spectrum":"(323.1961, 4700.81)(324.1998, 1299.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PG(12:0/17:0) +1.023","Annotations":"PG(12:0/17:0) [ C35 H69 O10 P, overall=85.80, db=85.80, Lipid ID=LMGP04010050, METLIN ID=78875 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(12:0/17:0) +1.023","Ionization mode":"+","Mass":"697.4918","Retention Time":"1.023","Score":"85.8","KEGG ID":"","MS1 Composite Spectrum":"(698.4991, 37595.21)(699.5024, 17004.1)(700.5077, 4998.91)(701.5115, 655.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H69 O10 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04010050"},{"Metabolite":"PG(14:0/18:3(9Z,12Z,15Z))","Annotations":"PG(14:0/18:3(9Z,12Z,15Z)) [ C38 H69 O10 P, overall=58.74, db=58.74, Lipid ID=LMGP04010927, METLIN ID=79752 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(14:0/18:3(9Z,12Z,15Z))","Ionization mode":"+","Mass":"738.4448","Retention Time":"7.4545","Score":"58.74","KEGG ID":"","MS1 Composite Spectrum":"(739.4512, 4056.77)(740.455, 529.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H69 O10 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04010927"},{"Metabolite":"PG(19:1(9Z)/0:0)","Annotations":"PG(19:1(9Z)/0:0) [ C25 H49 O9 P, overall=49.08, db=49.08, Lipid ID=LMGP04050022, METLIN ID=80010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(19:1(9Z)/0:0)","Ionization mode":"+","Mass":"541.3407","Retention Time":"1.245","Score":"49.08","KEGG ID":"","MS1 Composite Spectrum":"(542.3481, 3654.52)(543.3496, 2104.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H49 O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04050022"},{"Metabolite":"Phalaenopsine T","Annotations":"Phalaenopsine T [ C20 H27 N O5, overall=68.28, db=68.28, CAS ID=23412-97-7, KEGG ID=C10361, METLIN ID=68276 ]","CAS Number":"23412-97-7","ChEBI ID":"","Compound Name":"Phalaenopsine T","Ionization mode":"+","Mass":"378.2154","Retention Time":"6.863","Score":"68.28","KEGG ID":"C10361","MS1 Composite Spectrum":"(379.223, 3631.02)(380.226, 1252.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H27 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Cys","Annotations":"Phe Cys [ C12 H16 N2 O3 S, overall=92.19, db=92.19, METLIN ID=24017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Cys","Ionization mode":"+","Mass":"285.1149","Retention Time":"4.865","Score":"92.19","KEGG ID":"","MS1 Composite Spectrum":"(286.122, 7408.39)(287.1255, 1026.38)(288.1237, 625.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe Gln","Annotations":"Phe Phe Gln [ C23 H28 N4 O5, overall=99.26, db=99.26, METLIN ID=23045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Gln","Ionization mode":"+","Mass":"440.2055","Retention Time":"5.386","Score":"99.26","KEGG ID":"","MS1 Composite Spectrum":"(441.2128, 21143.26)(442.2159, 5447.0)(443.2194, 830.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe Gln +5.729","Annotations":"Phe Phe Gln [ C23 H28 N4 O5, overall=81.27, db=81.27, METLIN ID=23045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Gln +5.729","Ionization mode":"+","Mass":"440.2056","Retention Time":"5.729","Score":"81.27","KEGG ID":"","MS1 Composite Spectrum":"(441.2131, 4002.25)(442.2168, 924.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Thr","Annotations":"Phe Thr [ C13 H18 N2 O4, overall=70.20, db=70.20, METLIN ID=23662 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Thr","Ionization mode":"+","Mass":"266.1271","Retention Time":"1.4965","Score":"70.2","KEGG ID":"","MS1 Composite Spectrum":"(267.1344, 4028.59)(268.137, 821.42)(269.1385, 1029.58)(284.1633, 831.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Thr Cys","Annotations":"Phe Thr Cys [ C16 H23 N3 O5 S, overall=98.77, db=98.77, METLIN ID=20856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Thr Cys","Ionization mode":"+","Mass":"386.162","Retention Time":"5.789","Score":"98.77","KEGG ID":"","MS1 Composite Spectrum":"(387.1694, 10764.68)(388.1728, 2005.48)(389.169, 736.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phenformin","Annotations":"Phenformin [ C10 H15 N5, overall=51.24, db=51.24, CAS ID=114-86-3, KEGG ID=C07673, METLIN ID=66713 ]","CAS Number":"114-86-3","ChEBI ID":"","Compound Name":"Phenformin","Ionization mode":"+","Mass":"205.1314","Retention Time":"6.4885","Score":"51.24","KEGG ID":"C07673","MS1 Composite Spectrum":"(206.1386, 3226.67)(207.1487, 997.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylbutyrylglutamine","Annotations":"Phenylbutyrylglutamine [ C15 H20 N2 O4, overall=67.31, db=67.31, METLIN ID=62425, HMP ID=HMDB11687 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phenylbutyrylglutamine","Ionization mode":"+","Mass":"292.1429","Retention Time":"1.526","Score":"67.31","KEGG ID":"","MS1 Composite Spectrum":"(315.1297, 675.71)(293.1504, 3000.85)(294.1534, 805.95)(295.153, 772.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O4","Frequency":"2","HMP ID":"HMDB11687","LMP ID":""},{"Metabolite":"Phenyltoloxamine","Annotations":"Phenyltoloxamine [ C17 H21 N O, overall=65.67, db=65.67, CAS ID=, METLIN ID=43309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phenyltoloxamine","Ionization mode":"+","Mass":"255.1637","Retention Time":"4.2060003","Score":"65.67","KEGG ID":"","MS1 Composite Spectrum":"(256.1713, 6249.96)(257.1755, 1554.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxygliquidone","Annotations":"p-Hydroxygliquidone [ C27 H33 N3 O7 S, overall=58.91, db=58.91, CAS ID=57081-86-4, METLIN ID=3124 ]","CAS Number":"57081-86-4","ChEBI ID":"","Compound Name":"p-Hydroxygliquidone","Ionization mode":"+","Mass":"543.2054","Retention Time":"1.181","Score":"58.91","KEGG ID":"","MS1 Composite Spectrum":"(544.2127, 2691.26)(545.2156, 1150.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H33 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxymexiletine","Annotations":"p-Hydroxymexiletine [ C11 H17 N O2, overall=67.73, db=67.73, CAS ID=53566-99-7, METLIN ID=1263 ]","CAS Number":"53566-99-7","ChEBI ID":"","Compound Name":"p-Hydroxymexiletine","Ionization mode":"+","Mass":"217.1074","Retention Time":"7.649","Score":"67.73","KEGG ID":"","MS1 Composite Spectrum":"(218.1147, 5329.08)(219.1166, 1132.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxynorpseudoephedrine +3.6155","Annotations":"p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=53.14, db=53.14, CAS ID=552-85-2, METLIN ID=2017 ]","CAS Number":"552-85-2","ChEBI ID":"","Compound Name":"p-Hydroxynorpseudoephedrine +3.6155","Ionization mode":"+","Mass":"184.1214","Retention Time":"3.6155","Score":"53.14","KEGG ID":"","MS1 Composite Spectrum":"(185.1287, 6266.91)(186.1379, 1259.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin","Annotations":"Phytuberin [ C17 H26 O4, overall=80.15, db=80.15, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin","Ionization mode":"+","Mass":"311.2095","Retention Time":"4.093","Score":"80.15","KEGG ID":"C09709","MS1 Composite Spectrum":"(312.2168, 7733.9)(313.2225, 1498.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/12:0) +7.3865004","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=91.20, db=91.20, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0) +7.3865004","Ionization mode":"+","Mass":"715.4284","Retention Time":"7.3865004","Score":"91.2","KEGG ID":"","MS1 Composite Spectrum":"(716.4356, 23127.62)(717.4385, 7286.35)(718.4408, 911.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"PI(12:0/15:0)","Annotations":"PI(12:0/15:0) [ C36 H69 O13 P, overall=60.88, db=60.88, Lipid ID=LMGP06010015, METLIN ID=80037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/15:0)","Ionization mode":"+","Mass":"762.4284","Retention Time":"1.1099999","Score":"60.88","KEGG ID":"","MS1 Composite Spectrum":"(763.4357, 3060.65)(764.4387, 1625.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H69 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010015"},{"Metabolite":"PI(18:0/16:1(9Z))","Annotations":"PI(18:0/16:1(9Z)) [ C43 H81 O13 P, overall=59.07, db=59.07, Lipid ID=LMGP06010857, METLIN ID=80879 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(18:0/16:1(9Z))","Ionization mode":"+","Mass":"836.5399","Retention Time":"1.517","Score":"59.07","KEGG ID":"","MS1 Composite Spectrum":"(837.5472, 2848.08)(838.5517, 1381.18)(839.5624, 2625.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H81 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010857"},{"Metabolite":"Picrasin A","Annotations":"Picrasin A [ C26 H34 O8, overall=99.38, db=99.38, 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":"474.2252","Retention Time":"1.4905","Score":"99.38","KEGG ID":"C17049","MS1 Composite Spectrum":"(497.2138, 1700.49)(475.2325, 12469.38)(476.2363, 3720.08)(477.239, 747.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pikromycin +1.9025","Annotations":"Pikromycin [ C28 H47 N O8, overall=92.61, db=92.61, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pikromycin +1.9025","Ionization mode":"+","Mass":"525.3303","Retention Time":"1.9025","Score":"92.61","KEGG ID":"C11999","MS1 Composite Spectrum":"(526.3372, 8106.8)(527.3397, 2667.39)(528.3461, 881.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H47 N O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK04000038"},{"Metabolite":"Pikromycin +3.2605","Annotations":"Pikromycin [ C28 H47 N O8, overall=78.19, db=78.19, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pikromycin +3.2605","Ionization mode":"+","Mass":"525.3297","Retention Time":"3.2605","Score":"78.19","KEGG ID":"C11999","MS1 Composite Spectrum":"(526.337, 7991.58)(527.3404, 2468.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H47 N O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK04000038"},{"Metabolite":"Pinnasterol","Annotations":"Pinnasterol [ C27 H42 O5, overall=65.90, db=65.90, Lipid ID=LMST01010283, METLIN ID=83885 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pinnasterol","Ionization mode":"+","Mass":"446.3025","Retention Time":"1.241","Score":"65.9","KEGG ID":"","MS1 Composite Spectrum":"(447.3102, 1676.35)(448.3197, 903.64)(464.3367, 2768.34)(465.3394, 1180.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 O5","Frequency":"2","HMP ID":"","LMP ID":"LMST01010283"},{"Metabolite":"PIP(20:1(11Z)/18:2(9Z,12Z))","Annotations":"PIP(20:1(11Z)/18:2(9Z,12Z)) [ C47 H86 O16 P2, overall=43.07, db=43.07, KEGG ID=C00626, METLIN ID=61382, HMP ID=HMDB10001 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PIP(20:1(11Z)/18:2(9Z,12Z))","Ionization mode":"+","Mass":"990.5253","Retention Time":"1.1005","Score":"43.07","KEGG ID":"C00626","MS1 Composite Spectrum":"(991.5326, 3045.67)(992.5377, 1916.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H86 O16 P2","Frequency":"2","HMP ID":"HMDB10001","LMP ID":""},{"Metabolite":"Piperideine","Annotations":"Piperideine [ C5 H9 N, overall=85.16, db=85.16, CAS ID=, KEGG ID=C06181, METLIN ID=63458 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Piperideine","Ionization mode":"+","Mass":"83.0735","Retention Time":"6.5095","Score":"85.16","KEGG ID":"C06181","MS1 Composite Spectrum":"(84.0806, 15132.5)(85.0838, 1296.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Platydesmine","Annotations":"Platydesmine [ C15 H17 N O3, overall=70.29, db=70.29, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ]","CAS Number":"2824-86-4","ChEBI ID":"","Compound Name":"Platydesmine","Ionization mode":"+","Mass":"276.1475","Retention Time":"5.208","Score":"70.29","KEGG ID":"C16721","MS1 Composite Spectrum":"(277.1547, 5478.04)(278.1581, 1051.11)(279.1642, 804.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pleurostyline","Annotations":"Pleurostyline [ C25 H29 N3 O2, overall=77.01, db=77.01, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ]","CAS Number":"67257-79-8","ChEBI ID":"","Compound Name":"Pleurostyline","Ionization mode":"+","Mass":"411.7386","Retention Time":"5.57","Score":"77.01","KEGG ID":"C10612","MS1 Composite Spectrum":"(412.7469, 2443.53)(824.4839, 9444.0)(825.4873, 3809.2)(826.4891, 1166.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Polygonolide +1.253","Annotations":"Polygonolide [ C12 H12 O4, overall=86.24, db=86.24, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ]","CAS Number":"100560-66-5","ChEBI ID":"","Compound Name":"Polygonolide +1.253","Ionization mode":"+","Mass":"237.1001","Retention Time":"1.253","Score":"86.24","KEGG ID":"C09963","MS1 Composite Spectrum":"(238.1076, 8795.3)(239.1102, 1201.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Populin","Annotations":"Populin [ C20 H22 O8, overall=96.79, db=96.79, 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":"1.3900001","Score":"96.79","KEGG ID":"C10823","MS1 Composite Spectrum":"(413.1209, 2219.61)(391.1383, 848.18)(408.1653, 19803.56)(409.1688, 4258.7)(410.1733, 1267.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Practolol","Annotations":"Practolol [ C14 H22 N2 O3, overall=84.88, db=84.88, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ]","CAS Number":"6673-35-4","ChEBI ID":"","Compound Name":"Practolol","Ionization mode":"+","Mass":"283.19","Retention Time":"3.7045002","Score":"84.88","KEGG ID":"C11696","MS1 Composite Spectrum":"(284.1973, 11002.7)(285.2009, 1919.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"pregnan-21-ol","Annotations":"pregnan-21-ol [ C21 H36 O, overall=40.39, db=40.39, Lipid ID=LMST02030174, KEGG ID=C00892, METLIN ID=57868 ]","CAS Number":"","ChEBI ID":"","Compound Name":"pregnan-21-ol","Ionization mode":"+","Mass":"326.2617","Retention Time":"1.2355","Score":"40.39","KEGG ID":"C00892","MS1 Composite Spectrum":"(327.269, 3042.19)(328.2688, 1432.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H36 O","Frequency":"2","HMP ID":"","LMP ID":"LMST02030174"},{"Metabolite":"Pro Gly Ile","Annotations":"Pro Gly Ile [ C13 H23 N3 O4, overall=47.12, db=47.12, METLIN ID=21068 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gly Ile","Ionization mode":"+","Mass":"285.1689","Retention Time":"3.932","Score":"47.12","KEGG ID":"","MS1 Composite Spectrum":"(308.1576, 1687.02)(286.1765, 2334.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro His Glu","Annotations":"Pro His Glu [ C16 H23 N5 O6, overall=68.30, db=68.30, METLIN ID=22516 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro His Glu","Ionization mode":"+","Mass":"403.1456","Retention Time":"6.0585003","Score":"68.3","KEGG ID":"","MS1 Composite Spectrum":"(404.1529, 4321.67)(405.1562, 1252.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N5 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Phe Tyr","Annotations":"Pro Phe Tyr [ C23 H27 N3 O5, overall=81.79, db=81.79, METLIN ID=18874 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Phe Tyr","Ionization mode":"+","Mass":"442.2212","Retention Time":"5.2714996","Score":"81.79","KEGG ID":"","MS1 Composite Spectrum":"(443.2285, 7935.8)(444.2317, 2176.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Val","Annotations":"Pro Val Val [ C15 H27 N3 O4, overall=64.09, db=64.09, METLIN ID=22872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Val","Ionization mode":"+","Mass":"313.2004","Retention Time":"6.719","Score":"64.09","KEGG ID":"","MS1 Composite Spectrum":"(314.207, 3584.15)(315.2085, 1040.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H27 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Proacacipetalin","Annotations":"Proacacipetalin [ C11 H17 N O6, overall=49.33, db=49.33, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ]","CAS Number":"66871-89-4","ChEBI ID":"","Compound Name":"Proacacipetalin","Ionization mode":"+","Mass":"259.1048","Retention Time":"6.699","Score":"49.33","KEGG ID":"C08338","MS1 Composite Spectrum":"(260.1111, 2688.44)(261.1144, 932.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Prohydrojasmon","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","Ionization mode":"+","Mass":"254.1874","Retention Time":"1.2935","Score":"47.3","KEGG ID":"C18538","MS1 Composite Spectrum":"(255.1935, 1247.61)(272.2223, 1587.76)(509.3805, 711.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propicillan","Annotations":"Propicillan [ C18 H22 N2 O5 S, overall=67.97, db=67.97, CAS ID=1245-44-9, KEGG ID=C13110, METLIN ID=69538 ]","CAS Number":"1245-44-9","ChEBI ID":"","Compound Name":"Propicillan","Ionization mode":"+","Mass":"395.1522","Retention Time":"1.38","Score":"67.97","KEGG ID":"C13110","MS1 Composite Spectrum":"(396.1597, 5762.15)(397.1627, 1754.36)(398.1668, 926.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propiomazine","Annotations":"Propiomazine [ C20 H24 N2 O S, overall=59.48, db=59.48, CAS ID=1240-15-9, KEGG ID=C07405, METLIN ID=44141 ]","CAS Number":"1240-15-9","ChEBI ID":"","Compound Name":"Propiomazine","Ionization mode":"+","Mass":"362.1431","Retention Time":"4.9665003","Score":"59.48","KEGG ID":"C07405","MS1 Composite Spectrum":"(363.1504, 2689.7)(364.154, 1192.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +1.4725001","Annotations":"Propoxur [ C11 H15 N O3, overall=52.04, db=52.04, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +1.4725001","Ionization mode":"+","Mass":"209.1054","Retention Time":"1.4725001","Score":"52.04","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1126, 9351.28)(211.1216, 2208.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +1.7019999","Annotations":"Propoxur [ C11 H15 N O3, overall=54.72, db=54.72, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +1.7019999","Ionization mode":"+","Mass":"209.1077","Retention Time":"1.7019999","Score":"54.72","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.115, 5196.32)(211.1107, 1172.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Prosafrinine","Annotations":"Prosafrinine [ C17 H33 N O2, overall=84.22, db=84.22, Lipid ID=LMSP01080051, METLIN ID=53951 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prosafrinine","Ionization mode":"+","Mass":"300.2777","Retention Time":"5.303","Score":"84.22","KEGG ID":"","MS1 Composite Spectrum":"(301.2851, 9692.8)(302.2871, 1982.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H33 N O2","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080051"},{"Metabolite":"Prosopinine +1.1194999","Annotations":"Prosopinine [ C16 H33 N O3, overall=47.10, db=47.10, Lipid ID=LMSP01080049, METLIN ID=53949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prosopinine +1.1194999","Ionization mode":"+","Mass":"287.2465","Retention Time":"1.1194999","Score":"47.1","KEGG ID":"","MS1 Composite Spectrum":"(310.2358, 842.96)(288.2537, 79069.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 N O3","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080049"},{"Metabolite":"Prostaglandin D2-biotin","Annotations":"Prostaglandin D2-biotin [ C36 H60 N4 O6 S, overall=57.41, db=57.41, METLIN ID=44944 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prostaglandin D2-biotin","Ionization mode":"+","Mass":"693.4524","Retention Time":"3.9984999","Score":"57.41","KEGG ID":"","MS1 Composite Spectrum":"(694.4596, 1619.62)(695.4606, 722.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H60 N4 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Prostaglandin E2-biotin","Annotations":"Prostaglandin E2-biotin [ C35 H58 N4 O6 S, overall=61.51, db=61.51, METLIN ID=44962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prostaglandin E2-biotin","Ionization mode":"+","Mass":"679.4344","Retention Time":"4.3295","Score":"61.51","KEGG ID":"","MS1 Composite Spectrum":"(680.4417, 2657.16)(681.4458, 1287.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H58 N4 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Prothiocarb","Annotations":"Prothiocarb [ C8 H18 N2 O S, overall=30.73, db=30.73, CAS ID=19622-08-3, KEGG ID=C18943, METLIN ID=72703 ]","CAS Number":"19622-08-3","ChEBI ID":"","Compound Name":"Prothiocarb","Ionization mode":"+","Mass":"212.0974","Retention Time":"1.9575","Score":"30.73","KEGG ID":"C18943","MS1 Composite Spectrum":"(213.1047, 4071.94)(214.1107, 1314.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"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=95.52, db=95.52, 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":"813.4927","Retention Time":"5.9230003","Score":"95.52","KEGG ID":"","MS1 Composite Spectrum":"(814.5, 24942.11)(815.5036, 10419.19)(816.5054, 2881.07)(817.5097, 321.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H74 N O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03030092"},{"Metabolite":"PtdIns-(1,2-dihexanoyl)","Annotations":"PtdIns-(1,2-dihexanoyl) [ C21 H39 O13 P, overall=48.01, db=48.01, METLIN ID=64898 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PtdIns-(1,2-dihexanoyl)","Ionization mode":"+","Mass":"547.2363","Retention Time":"1.3375","Score":"48.01","KEGG ID":"","MS1 Composite Spectrum":"(548.2435, 1325.07)(549.2512, 813.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 O13 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pyridostigmine","Annotations":"Pyridostigmine [ C9 H13 N2 O2, overall=47.00, db=47.00, CAS ID=155-97-5, KEGG ID=C07410, METLIN ID=2199 ]","CAS Number":"155-97-5","ChEBI ID":"","Compound Name":"Pyridostigmine","Ionization mode":"+","Mass":"180.0902","Retention Time":"1.6925","Score":"47","KEGG ID":"C07410","MS1 Composite Spectrum":"(181.0975, 2405.57)(378.2144, 1339.64)(361.1859, 1025.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Quinamide Isopropylidene","Annotations":"Quinamide Isopropylidene [ C10 H17 N O5, overall=72.61, db=72.61, CAS ID=, METLIN ID=43826 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quinamide Isopropylidene","Ionization mode":"+","Mass":"231.1112","Retention Time":"1.3045","Score":"72.61","KEGG ID":"","MS1 Composite Spectrum":"(232.1185, 7799.57)(233.1245, 1169.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"QX-314","Annotations":"QX-314 [ C16 H26 N2 O, overall=28.87, db=28.87, CAS ID=24003-58-5, METLIN ID=64712 ]","CAS Number":"24003-58-5","ChEBI ID":"","Compound Name":"QX-314","Ionization mode":"+","Mass":"261.1936","Retention Time":"1.281","Score":"28.87","KEGG ID":"","MS1 Composite Spectrum":"(284.1803, 849.47)(262.2013, 1723.84)(263.2025, 679.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Reduced 2,6-Dichlorophenolindophenol","Annotations":"Reduced 2,6-Dichlorophenolindophenol [ C12 H9 Cl2 N O2, overall=58.97, db=58.97, KEGG ID=C05720, METLIN ID=66334 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Reduced 2,6-Dichlorophenolindophenol","Ionization mode":"+","Mass":"290.9827","Retention Time":"2.7800002","Score":"58.97","KEGG ID":"C05720","MS1 Composite Spectrum":"(291.99, 2952.16)(292.9929, 916.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 Cl2 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Remikiren +4.8105","Annotations":"Remikiren [ C33 H50 N4 O6 S, overall=64.79, db=64.79, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ]","CAS Number":"126222-34-2","ChEBI ID":"","Compound Name":"Remikiren +4.8105","Ionization mode":"+","Mass":"647.3725","Retention Time":"4.8105","Score":"64.79","KEGG ID":"C07465","MS1 Composite Spectrum":"(648.3802, 10673.43)(649.3828, 3458.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 N4 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Retinyl glucuronide","Annotations":"Retinyl glucuronide [ C26 H38 O7, overall=96.86, db=96.86, CAS ID=16639-19-3, METLIN ID=2273 ]","CAS Number":"16639-19-3","ChEBI ID":"","Compound Name":"Retinyl glucuronide","Ionization mode":"+","Mass":"462.2615","Retention Time":"1.9035","Score":"96.86","KEGG ID":"","MS1 Composite Spectrum":"(463.2686, 18788.69)(464.2723, 4942.76)(465.2761, 1369.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Retinyl glucuronide +2.5349998","Annotations":"Retinyl glucuronide [ C26 H38 O7, overall=80.31, db=80.31, CAS ID=16639-19-3, METLIN ID=2273 ]","CAS Number":"16639-19-3","ChEBI ID":"","Compound Name":"Retinyl glucuronide +2.5349998","Ionization mode":"+","Mass":"462.2615","Retention Time":"2.5349998","Score":"80.31","KEGG ID":"","MS1 Composite Spectrum":"(463.2688, 8076.94)(464.2719, 2288.75)(925.53, 2165.65)(926.5341, 1381.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Retinyl glucuronide +3.2575002","Annotations":"Retinyl glucuronide [ C26 H38 O7, overall=74.04, db=74.04, CAS ID=16639-19-3, METLIN ID=2273 ]","CAS Number":"16639-19-3","ChEBI ID":"","Compound Name":"Retinyl glucuronide +3.2575002","Ionization mode":"+","Mass":"462.2616","Retention Time":"3.2575002","Score":"74.04","KEGG ID":"","MS1 Composite Spectrum":"(463.2689, 3122.11)(464.2721, 1092.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rifamycin","Annotations":"Rifamycin [ C37 H47 N O12, overall=94.11, db=94.11, Lipid ID=LMPK05000005, KEGG ID=C12044, METLIN ID=41003 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Rifamycin","Ionization mode":"+","Mass":"697.3118","Retention Time":"1.1015","Score":"94.11","KEGG ID":"C12044","MS1 Composite Spectrum":"(698.3191, 13640.46)(699.3223, 5443.25)(700.3242, 1474.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H47 N O12","Frequency":"2","HMP ID":"","LMP ID":"LMPK05000005"},{"Metabolite":"Rilmenidine","Annotations":"Rilmenidine [ C10 H16 N2 O, overall=62.92, db=62.92, CAS ID=54187-04-1, KEGG ID=C11120, METLIN ID=68861 ]","CAS Number":"54187-04-1","ChEBI ID":"","Compound Name":"Rilmenidine","Ionization mode":"+","Mass":"202.1069","Retention Time":"7.418","Score":"62.92","KEGG ID":"C11120","MS1 Composite Spectrum":"(203.1141, 5842.6)(204.1222, 1164.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin","Annotations":"Rishitin [ C14 H22 O2, overall=44.51, db=44.51, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin","Ionization mode":"+","Mass":"222.163","Retention Time":"1.2509999","Score":"44.51","KEGG ID":"C09715","MS1 Composite Spectrum":"(223.1701, 2891.79)(240.1974, 929.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rivastigmine","Annotations":"Rivastigmine [ C14 H22 N2 O2, overall=86.17, db=86.17, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ]","CAS Number":"123441-03-2","ChEBI ID":"","Compound Name":"Rivastigmine","Ionization mode":"+","Mass":"250.1684","Retention Time":"9.106","Score":"86.17","KEGG ID":"C11766","MS1 Composite Spectrum":"(251.1757, 24059.46)(252.179, 4156.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rosmarinine","Annotations":"Rosmarinine [ C18 H27 N O6, overall=78.52, db=78.52, CAS ID=520-65-0, KEGG ID=C10380, METLIN ID=68291 ]","CAS Number":"520-65-0","ChEBI ID":"","Compound Name":"Rosmarinine","Ionization mode":"+","Mass":"353.1838","Retention Time":"2.1985","Score":"78.52","KEGG ID":"C10380","MS1 Composite Spectrum":"(354.1911, 2449.78)(355.1949, 625.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Samandarine","Annotations":"Samandarine [ C19 H31 N O2, overall=81.91, db=81.91, CAS ID=467-51-6, KEGG ID=C19950, METLIN ID=73446 ]","CAS Number":"467-51-6","ChEBI ID":"","Compound Name":"Samandarine","Ionization mode":"+","Mass":"305.2355","Retention Time":"4.5614996","Score":"81.91","KEGG ID":"C19950","MS1 Composite Spectrum":"(306.2427, 7643.82)(307.2466, 1916.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H31 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"SB 200646","Annotations":"SB 200646 [ C15 H14 N4 O, overall=46.77, db=46.77, 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":"266.1194","Retention Time":"1.479","Score":"46.77","KEGG ID":"C11739","MS1 Composite Spectrum":"(267.1267, 2501.86)(268.1272, 767.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Scarlet Red","Annotations":"Scarlet Red [ C24 H20 N4 O, overall=61.84, db=61.84, 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":"402.1452","Retention Time":"2.791","Score":"61.84","KEGG ID":"C19520","MS1 Composite Spectrum":"(403.1533, 2051.64)(404.1551, 929.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H20 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Scopolamine","Annotations":"Scopolamine [ C17 H21 N O4, overall=62.09, db=62.09, CAS ID=51-34-3, KEGG ID=C01851, METLIN ID=3433, HMP ID=HMDB03573 ]","CAS Number":"51-34-3","ChEBI ID":"","Compound Name":"Scopolamine","Ionization mode":"+","Mass":"320.1713","Retention Time":"1.4705","Score":"62.09","KEGG ID":"C01851","MS1 Composite Spectrum":"(321.179, 6100.2)(322.1803, 1479.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O4","Frequency":"2","HMP ID":"HMDB03573","LMP ID":""},{"Metabolite":"Scopolamine N-oxide","Annotations":"Scopolamine N-oxide [ C17 H21 N O5, overall=69.20, db=69.20, CAS ID=6106-81-6, METLIN ID=4082 ]","CAS Number":"6106-81-6","ChEBI ID":"","Compound Name":"Scopolamine N-oxide","Ionization mode":"+","Mass":"336.1686","Retention Time":"2.2085","Score":"69.2","KEGG ID":"","MS1 Composite Spectrum":"(337.1753, 3627.64)(338.1818, 951.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Scorpioidin","Annotations":"Scorpioidin [ C16 H20 O4, overall=62.35, db=62.35, CAS ID=76045-40-4, KEGG ID=C09548, METLIN ID=67795 ]","CAS Number":"76045-40-4","ChEBI ID":"","Compound Name":"Scorpioidin","Ionization mode":"+","Mass":"293.1632","Retention Time":"4.7105","Score":"62.35","KEGG ID":"C09548","MS1 Composite Spectrum":"(294.1694, 3295.7)(295.1723, 1089.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Secnidazole +3.6115","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=62.94, db=62.94, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole +3.6115","Ionization mode":"+","Mass":"185.0802","Retention Time":"3.6115","Score":"62.94","KEGG ID":"","MS1 Composite Spectrum":"(186.0875, 6007.94)(187.091, 1294.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=94.63, db=94.63, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol","Ionization mode":"+","Mass":"438.1524","Retention Time":"1.668","Score":"94.63","KEGG ID":"C17484","MS1 Composite Spectrum":"(461.1414, 1627.19)(439.1597, 6816.14)(440.1634, 1898.9)(441.1653, 560.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser His His","Annotations":"Ser His His [ C15 H21 N7 O5, overall=46.09, db=46.09, METLIN ID=22669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser His His","Ionization mode":"+","Mass":"379.1636","Retention Time":"1.276","Score":"46.09","KEGG ID":"","MS1 Composite Spectrum":"(402.1539, 1372.8)(380.1707, 6517.58)(381.176, 1681.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N7 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Ser Ser","Annotations":"Ser Ser Ser [ C9 H17 N3 O7, overall=76.99, db=76.99, METLIN ID=23622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Ser Ser","Ionization mode":"+","Mass":"301.089","Retention Time":"3.2325","Score":"76.99","KEGG ID":"","MS1 Composite Spectrum":"(302.0964, 5887.47)(303.0999, 974.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Gly-OH","Annotations":"Ser-Gly-OH [ C11 H12 N2 O7, overall=78.11, db=78.11, METLIN ID=65063 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Gly-OH","Ionization mode":"+","Mass":"301.0918","Retention Time":"4.413","Score":"78.11","KEGG ID":"","MS1 Composite Spectrum":"(302.0993, 23488.63)(303.1025, 3493.26)(304.0972, 2183.54)(305.1022, 260.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Serratanidine","Annotations":"Serratanidine [ C16 H25 N O4, overall=61.03, db=61.03, CAS ID=19637-58-2, KEGG ID=C09899, METLIN ID=67995 ]","CAS Number":"19637-58-2","ChEBI ID":"","Compound Name":"Serratanidine","Ionization mode":"+","Mass":"295.1801","Retention Time":"1.7195001","Score":"61.03","KEGG ID":"C09899","MS1 Composite Spectrum":"(296.1875, 6040.56)(297.192, 1515.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Serratine","Annotations":"Serratine [ C16 H25 N O3, overall=70.38, db=70.38, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ]","CAS Number":"15252-93-4","ChEBI ID":"","Compound Name":"Serratine","Ionization mode":"+","Mass":"279.1842","Retention Time":"5.6595","Score":"70.38","KEGG ID":"C09901","MS1 Composite Spectrum":"(280.1915, 5673.86)(281.1959, 1449.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Simvastatin-6'-carboxylic acid","Annotations":"Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=64.64, db=64.64, CAS ID=114883-30-6, METLIN ID=2452 ]","CAS Number":"114883-30-6","ChEBI ID":"","Compound Name":"Simvastatin-6'-carboxylic acid","Ionization mode":"+","Mass":"448.2461","Retention Time":"1.859","Score":"64.64","KEGG ID":"","MS1 Composite Spectrum":"(449.2562, 5326.15)(450.2598, 1528.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Slaframine","Annotations":"Slaframine [ C10 H18 N2 O2, overall=81.89, db=81.89, CAS ID=20084-93-9, KEGG ID=C06185, METLIN ID=64439 ]","CAS Number":"20084-93-9","ChEBI ID":"","Compound Name":"Slaframine","Ionization mode":"+","Mass":"198.1373","Retention Time":"1.8529999","Score":"81.89","KEGG ID":"C06185","MS1 Composite Spectrum":"(199.1445, 14843.55)(200.1477, 2365.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Songorine","Annotations":"Songorine [ C22 H31 N O3, overall=63.42, db=63.42, CAS ID=509-24-0, KEGG ID=C08707, METLIN ID=67141 ]","CAS Number":"509-24-0","ChEBI ID":"","Compound Name":"Songorine","Ionization mode":"+","Mass":"374.2545","Retention Time":"7.6175003","Score":"63.42","KEGG ID":"C08707","MS1 Composite Spectrum":"(375.2617, 175883.92)(376.2648, 22201.56)(377.2678, 965.24)(749.5147, 10901.13)(750.5188, 4843.67)(751.5204, 1354.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sotalol","Annotations":"Sotalol [ C12 H20 N2 O3 S, overall=96.52, db=96.52, CAS ID=3930-20-9, KEGG ID=C07309, METLIN ID=2474 ]","CAS Number":"3930-20-9","ChEBI ID":"","Compound Name":"Sotalol","Ionization mode":"+","Mass":"272.1199","Retention Time":"5.3315","Score":"96.52","KEGG ID":"C07309","MS1 Composite Spectrum":"(273.1271, 10169.86)(274.1302, 1781.64)(275.1245, 818.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sphaerodiene","Annotations":"Sphaerodiene [ C20 H36, overall=78.69, db=78.69, METLIN ID=53663 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sphaerodiene","Ionization mode":"+","Mass":"298.2622","Retention Time":"5.7285004","Score":"78.69","KEGG ID":"","MS1 Composite Spectrum":"(299.2695, 12638.17)(300.2729, 2509.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Spiperone","Annotations":"Spiperone [ C23 H26 F N3 O2, overall=80.60, db=80.60, CAS ID=749-02-0, METLIN ID=43483 ]","CAS Number":"749-02-0","ChEBI ID":"","Compound Name":"Spiperone","Ionization mode":"+","Mass":"417.184","Retention Time":"5.5985003","Score":"80.6","KEGG ID":"","MS1 Composite Spectrum":"(418.1913, 2795.71)(419.1933, 705.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 F N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Spisulosine","Annotations":"Spisulosine [ C18 H39 N O, overall=99.22, db=99.22, Lipid ID=LMSP01080032, METLIN ID=53932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Spisulosine","Ionization mode":"+","Mass":"285.303","Retention Time":"4.0544996","Score":"99.22","KEGG ID":"","MS1 Composite Spectrum":"(286.3103, 42627.29)(287.3138, 8041.25)(288.3163, 1147.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 N O","Frequency":"2","HMP ID":"","LMP ID":"LMSP01080032"},{"Metabolite":"Spongipregnoloside D","Annotations":"Spongipregnoloside D [ C40 H64 O16, overall=99.45, db=99.45, Lipid ID=LMST02030220, METLIN ID=84310 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Spongipregnoloside D","Ionization mode":"+","Mass":"817.4459","Retention Time":"1.088","Score":"99.45","KEGG ID":"","MS1 Composite Spectrum":"(818.4532, 18287.34)(819.4569, 8308.2)(820.4581, 2567.38)(821.4627, 494.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H64 O16","Frequency":"2","HMP ID":"","LMP ID":"LMST02030220"},{"Metabolite":"stigmast-25-en-3?-ol +1.4","Annotations":"stigmast-25-en-3?-ol [ C29 H50 O, overall=62.56, db=62.56, METLIN ID=41780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"stigmast-25-en-3?-ol +1.4","Ionization mode":"+","Mass":"436.3659","Retention Time":"1.4","Score":"62.56","KEGG ID":"","MS1 Composite Spectrum":"(437.3737, 3386.63)(438.3759, 1342.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H50 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Strophanthidin Semicarbazide","Annotations":"Strophanthidin Semicarbazide [ C24 H35 N3 O6, overall=61.57, db=61.57, CAS ID=, METLIN ID=44254 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Strophanthidin Semicarbazide","Ionization mode":"+","Mass":"483.2363","Retention Time":"1.894","Score":"61.57","KEGG ID":"","MS1 Composite Spectrum":"(484.2436, 2326.62)(485.2469, 898.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"SU 5416","Annotations":"SU 5416 [ C15 H14 N2 O, overall=66.31, db=66.31, CAS ID=204005-46-9, METLIN ID=45544 ]","CAS Number":"204005-46-9","ChEBI ID":"","Compound Name":"SU 5416","Ionization mode":"+","Mass":"238.1108","Retention Time":"4.796","Score":"66.31","KEGG ID":"","MS1 Composite Spectrum":"(239.1181, 3344.1)(240.1221, 969.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Suxibuzone","Annotations":"Suxibuzone [ C24 H26 N2 O6, overall=67.90, db=67.90, CAS ID=27470-51-5, METLIN ID=43488 ]","CAS Number":"27470-51-5","ChEBI ID":"","Compound Name":"Suxibuzone","Ionization mode":"+","Mass":"455.2053","Retention Time":"2.4194999","Score":"67.9","KEGG ID":"","MS1 Composite Spectrum":"(456.2126, 2344.0)(457.2174, 875.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H26 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tecomine","Annotations":"Tecomine [ C11 H17 N O, overall=55.33, db=55.33, CAS ID=6878-83-7, KEGG ID=C09988, METLIN ID=68067 ]","CAS Number":"6878-83-7","ChEBI ID":"","Compound Name":"Tecomine","Ionization mode":"+","Mass":"179.1312","Retention Time":"4.7415","Score":"55.33","KEGG ID":"C09988","MS1 Composite Spectrum":"(180.1385, 4984.72)(181.1402, 2220.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tecostanine","Annotations":"Tecostanine [ C11 H21 N O, overall=64.55, db=64.55, CAS ID=708-18-9, KEGG ID=C09989, METLIN ID=68068 ]","CAS Number":"708-18-9","ChEBI ID":"","Compound Name":"Tecostanine","Ionization mode":"+","Mass":"200.1889","Retention Time":"5.1870003","Score":"64.55","KEGG ID":"C09989","MS1 Composite Spectrum":"(201.1962, 6373.78)(202.1964, 1369.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Telithromycin","Annotations":"Telithromycin [ C43 H65 N5 O10, overall=40.61, db=40.61, CAS ID=191114-48-4, KEGG ID=C12009, METLIN ID=43887 ]","CAS Number":"191114-48-4","ChEBI ID":"","Compound Name":"Telithromycin","Ionization mode":"+","Mass":"833.4494","Retention Time":"1.047","Score":"40.61","KEGG ID":"C12009","MS1 Composite Spectrum":"(834.4567, 2752.72)(835.4607, 1471.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H65 N5 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tenuazonic acid","Annotations":"Tenuazonic acid [ C10 H15 N O3, overall=40.94, db=40.94, 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":"197.1053","Retention Time":"1.5935","Score":"40.94","KEGG ID":"C08511","MS1 Composite Spectrum":"(220.0961, 646.52)(198.1126, 3209.58)(199.1067, 836.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Terbucarb","Annotations":"Terbucarb [ C17 H27 N O2, overall=98.83, db=98.83, CAS ID=1918-11-2, KEGG ID=C19129, METLIN ID=72871 ]","CAS Number":"11/2/1918","ChEBI ID":"","Compound Name":"Terbucarb","Ionization mode":"+","Mass":"277.2046","Retention Time":"4.4575","Score":"98.83","KEGG ID":"C19129","MS1 Composite Spectrum":"(278.2119, 3451321.2)(279.2153, 619190.8)(280.2179, 63287.37)(281.2211, 6425.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Testosterone phenylpropionate","Annotations":"Testosterone phenylpropionate [ C28 H36 O3, overall=73.91, db=73.91, 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":"442.2468","Retention Time":"4.355","Score":"73.91","KEGG ID":"C14667","MS1 Composite Spectrum":"(443.254, 7877.37)(444.257, 2408.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradecylamine +4.2875004","Annotations":"Tetradecylamine [ C14 H31 N, overall=60.91, db=60.91, CAS ID=2016-42-4, METLIN ID=3313 ]","CAS Number":"2016-42-4","ChEBI ID":"","Compound Name":"Tetradecylamine +4.2875004","Ionization mode":"+","Mass":"213.2454","Retention Time":"4.2875004","Score":"60.91","KEGG ID":"","MS1 Composite Spectrum":"(214.2531, 3478.92)(215.2567, 1214.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor-PGEM-d6","Annotations":"Tetranor-PGEM-d6 [ C16 H16 D6 O7, overall=62.43, db=62.43, Lipid ID=LMFA03010175, METLIN ID=36222 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGEM-d6","Ionization mode":"+","Mass":"332.1742","Retention Time":"1.269","Score":"62.43","KEGG ID":"","MS1 Composite Spectrum":"(333.1814, 3664.85)(334.187, 878.92)(335.1838, 1041.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 D6 O7","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010175"},{"Metabolite":"Tetranor-PGF1alpha +4.7539997","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=73.47, db=73.47, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha +4.7539997","Ionization mode":"+","Mass":"317.2206","Retention Time":"4.7539997","Score":"73.47","KEGG ID":"","MS1 Composite Spectrum":"(318.2279, 4764.56)(319.2311, 1255.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010213"},{"Metabolite":"TG(10:0/10:0/10:0)","Annotations":"TG(10:0/10:0/10:0) [ C33 H62 O6, overall=65.14, db=65.14, Lipid ID=LMGL03012617, CAS ID=621-71-6, METLIN ID=5532, HMP ID=HMDB00548 ]","CAS Number":"621-71-6","ChEBI ID":"","Compound Name":"TG(10:0/10:0/10:0)","Ionization mode":"+","Mass":"571.4795","Retention Time":"1.0174999","Score":"65.14","KEGG ID":"","MS1 Composite Spectrum":"(572.4868, 4568.22)(573.4896, 1946.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H62 O6","Frequency":"2","HMP ID":"HMDB00548","LMP ID":"LMGL03012617"},{"Metabolite":"Thapsigargin","Annotations":"Thapsigargin [ C34 H50 O12, overall=59.01, db=59.01, KEGG ID=C09561, METLIN ID=41196 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thapsigargin","Ionization mode":"+","Mass":"650.3312","Retention Time":"3.619","Score":"59.01","KEGG ID":"C09561","MS1 Composite Spectrum":"(651.3384, 1525.32)(652.3411, 1003.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H50 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thiothixene","Annotations":"Thiothixene [ C23 H29 N3 O2 S2, overall=88.90, db=88.90, CAS ID=5591-45-7, KEGG ID=D00374, METLIN ID=43349 ]","CAS Number":"5591-45-7","ChEBI ID":"","Compound Name":"Thiothixene","Ionization mode":"+","Mass":"465.1529","Retention Time":"6.8815002","Score":"88.9","KEGG ID":"D00374","MS1 Composite Spectrum":"(466.1604, 7165.47)(467.1644, 1724.75)(468.1573, 1134.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N3 O2 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Gly Ser","Annotations":"Thr Gly Ser [ C9 H17 N3 O6, overall=57.82, db=57.82, METLIN ID=21596 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Gly Ser","Ionization mode":"+","Mass":"280.1359","Retention Time":"4.5395","Score":"57.82","KEGG ID":"","MS1 Composite Spectrum":"(281.1432, 14650.79)(282.1463, 2238.65)(283.1411, 1186.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Gly Ser +7.7","Annotations":"Thr Gly Ser [ C9 H17 N3 O6, overall=61.68, db=61.68, METLIN ID=21596 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Gly Ser +7.7","Ionization mode":"+","Mass":"280.1358","Retention Time":"7.7","Score":"61.68","KEGG ID":"","MS1 Composite Spectrum":"(281.1431, 9871.78)(282.147, 1618.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Ile","Annotations":"Thr Ile [ C10 H20 N2 O4, overall=67.06, db=67.06, METLIN ID=23987 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ile","Ionization mode":"+","Mass":"232.1432","Retention Time":"7.8190002","Score":"67.06","KEGG ID":"","MS1 Composite Spectrum":"(233.1501, 3676.77)(234.1476, 678.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tolnaftate","Annotations":"Tolnaftate [ C19 H17 N O S, overall=89.05, db=89.05, CAS ID=2398-96-1, METLIN ID=43356 ]","CAS Number":"2398-96-1","ChEBI ID":"","Compound Name":"Tolnaftate","Ionization mode":"+","Mass":"329.0836","Retention Time":"1.3050001","Score":"89.05","KEGG ID":"","MS1 Composite Spectrum":"(330.0909, 12622.57)(331.0961, 2714.44)(332.0932, 1088.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H17 N O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Toluene +1.144","Annotations":"Toluene [ C7 H8, overall=47.61, db=47.61, CAS ID=108-88-3, KEGG ID=C01455, METLIN ID=65600 ]","CAS Number":"108-88-3","ChEBI ID":"","Compound Name":"Toluene +1.144","Ionization mode":"+","Mass":"70.08","Retention Time":"1.144","Score":"47.61","KEGG ID":"C01455","MS1 Composite Spectrum":"(93.0699, 5816.5)(163.147, 3607.24)(71.0858, 1394.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Totarol-19-Carboxylic Acid +1.8885","Annotations":"Totarol-19-Carboxylic Acid [ C20 H28 O3, overall=54.80, db=54.80, CAS ID=, METLIN ID=44467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Totarol-19-Carboxylic Acid +1.8885","Ionization mode":"+","Mass":"338.1844","Retention Time":"1.8885","Score":"54.8","KEGG ID":"","MS1 Composite Spectrum":"(339.1916, 4663.39)(340.1948, 1910.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Toxoflavine","Annotations":"Toxoflavine [ C7 H7 N5 O2, overall=47.66, db=47.66, CAS ID=84-82-2, KEGG ID=C16789, METLIN ID=71343 ]","CAS Number":"84-82-2","ChEBI ID":"","Compound Name":"Toxoflavine","Ionization mode":"+","Mass":"193.0608","Retention Time":"2.4134998","Score":"47.66","KEGG ID":"C16789","MS1 Composite Spectrum":"(194.0681, 6193.55)(195.074, 1308.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolaprilat","Annotations":"Trandolaprilat [ C22 H30 N2 O5, overall=74.13, db=74.13, CAS ID=87679-71-8, METLIN ID=2888 ]","CAS Number":"87679-71-8","ChEBI ID":"","Compound Name":"Trandolaprilat","Ionization mode":"+","Mass":"419.2413","Retention Time":"6.4715","Score":"74.13","KEGG ID":"","MS1 Composite Spectrum":"(420.2486, 4758.81)(421.2529, 1516.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Triazamate","Annotations":"Triazamate [ C13 H22 N4 O3 S, overall=97.63, db=97.63, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ]","CAS Number":"112143-82-5","ChEBI ID":"","Compound Name":"Triazamate","Ionization mode":"+","Mass":"314.1412","Retention Time":"5.4755","Score":"97.63","KEGG ID":"C18770","MS1 Composite Spectrum":"(315.1484, 14831.16)(316.1518, 2367.12)(317.1491, 1008.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Triazamate +8.6145","Annotations":"Triazamate [ C13 H22 N4 O3 S, overall=99.48, db=99.48, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ]","CAS Number":"112143-82-5","ChEBI ID":"","Compound Name":"Triazamate +8.6145","Ionization mode":"+","Mass":"314.1411","Retention Time":"8.6145","Score":"99.48","KEGG ID":"C18770","MS1 Composite Spectrum":"(315.1484, 36806.41)(316.1513, 6461.28)(317.1479, 2456.96)(318.1598, 273.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tricaine +7.3739996","Annotations":"Tricaine [ C9 H11 N O2, overall=85.95, db=85.95, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ]","CAS Number":"582-33-2","ChEBI ID":"","Compound Name":"Tricaine +7.3739996","Ionization mode":"+","Mass":"165.0792","Retention Time":"7.3739996","Score":"85.95","KEGG ID":"C18090","MS1 Composite Spectrum":"(166.0865, 7523.38)(167.0903, 857.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A +6.1394997","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=63.30, db=63.30, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +6.1394997","Ionization mode":"+","Mass":"319.1889","Retention Time":"6.1394997","Score":"63.3","KEGG ID":"","MS1 Composite Spectrum":"(320.1971, 2809.23)(321.1988, 954.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichothecin","Annotations":"Trichothecin [ C19 H24 O5, overall=72.77, db=72.77, CAS ID=6379-69-7, KEGG ID=C09742, METLIN ID=67917 ]","CAS Number":"6379-69-7","ChEBI ID":"","Compound Name":"Trichothecin","Ionization mode":"+","Mass":"332.1634","Retention Time":"1.856","Score":"72.77","KEGG ID":"C09742","MS1 Composite Spectrum":"(333.1707, 4843.0)(334.1766, 1032.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tridesacetoxykhivorin","Annotations":"Tridesacetoxykhivorin [ C26 H36 O7, overall=66.07, db=66.07, CAS ID=, METLIN ID=43773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tridesacetoxykhivorin","Ionization mode":"+","Mass":"460.246","Retention Time":"1.3635","Score":"66.07","KEGG ID":"","MS1 Composite Spectrum":"(461.2533, 3266.49)(462.256, 1343.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trillenogenin","Annotations":"Trillenogenin [ C26 H36 O8, overall=42.93, db=42.93, Lipid ID=LMST01080047, METLIN ID=84204 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trillenogenin","Ionization mode":"+","Mass":"476.2409","Retention Time":"2.0809999","Score":"42.93","KEGG ID":"","MS1 Composite Spectrum":"(477.2479, 6099.17)(478.2526, 1640.92)(479.2627, 1032.99)(494.275, 8266.29)(495.2653, 4241.92)(496.2828, 1656.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O8","Frequency":"2","HMP ID":"","LMP ID":"LMST01080047"},{"Metabolite":"Trimedlure","Annotations":"Trimedlure [ C12 H21 Cl O2, overall=48.63, db=48.63, CAS ID=12002-53-8, METLIN ID=43901 ]","CAS Number":"12002-53-8","ChEBI ID":"","Compound Name":"Trimedlure","Ionization mode":"+","Mass":"254.103","Retention Time":"1.7075","Score":"48.63","KEGG ID":"","MS1 Composite Spectrum":"(255.1103, 2946.75)(256.1189, 1033.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 Cl O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Triprolidine","Annotations":"Triprolidine [ C19 H22 N2, overall=41.15, db=41.15, CAS ID=486-12-4, METLIN ID=2969 ]","CAS Number":"486-12-4","ChEBI ID":"","Compound Name":"Triprolidine","Ionization mode":"+","Mass":"295.2076","Retention Time":"7.7345","Score":"41.15","KEGG ID":"","MS1 Composite Spectrum":"(296.215, 77516.95)(297.2173, 6310.89)(591.4209, 7256.75)(592.4244, 2583.7)(593.4267, 953.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Troglitazone sulfate +1.0325","Annotations":"Troglitazone sulfate [ C24 H27 N O8 S2, overall=24.34, db=24.34, CAS ID=107187-86-0, METLIN ID=2972 ]","CAS Number":"107187-86-0","ChEBI ID":"","Compound Name":"Troglitazone sulfate +1.0325","Ionization mode":"+","Mass":"521.1167","Retention Time":"1.0325","Score":"24.34","KEGG ID":"","MS1 Composite Spectrum":"(522.1215, 7133.13)(539.1486, 14569.35)(540.1456, 9278.92)(541.1445, 3709.29)(542.1416, 1149.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 N O8 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tromethamine +6.3055","Annotations":"Tromethamine [ C4 H11 N O3, overall=74.98, db=74.98, CAS ID=, KEGG ID=C07182, METLIN ID=43366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tromethamine +6.3055","Ionization mode":"+","Mass":"121.0734","Retention Time":"6.3055","Score":"74.98","KEGG ID":"C07182","MS1 Composite Spectrum":"(122.0807, 12394.6)(123.0897, 982.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Trp","Annotations":"Trp Trp [ C22 H22 N4 O3, overall=57.10, db=57.10, METLIN ID=23891 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Trp","Ionization mode":"+","Mass":"390.1694","Retention Time":"2.865","Score":"57.1","KEGG ID":"","MS1 Composite Spectrum":"(391.1766, 2475.88)(392.1759, 960.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Val Pro","Annotations":"Trp Val Pro [ C21 H28 N4 O4, overall=96.32, db=96.32, METLIN ID=20272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Val Pro","Ionization mode":"+","Mass":"400.21","Retention Time":"1.109","Score":"96.32","KEGG ID":"","MS1 Composite Spectrum":"(423.203, 854.24)(401.2172, 6591.41)(402.2225, 1796.02)(403.2296, 694.39)(418.2438, 130187.01)(419.2472, 30266.31)(420.2503, 5463.38)(421.2523, 1425.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide A","Annotations":"Tuliposide A [ C11 H18 O8, overall=81.01, db=81.01, 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":"295.1269","Retention Time":"7.008","Score":"81.01","KEGG ID":"C08561","MS1 Composite Spectrum":"(296.1342, 6687.79)(297.1388, 1022.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tumonoic Acid D","Annotations":"Tumonoic Acid D [ C16 H29 N O3, overall=99.78, db=99.78, METLIN ID=65438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tumonoic Acid D","Ionization mode":"+","Mass":"300.2415","Retention Time":"6.3765","Score":"99.78","KEGG ID":"","MS1 Composite Spectrum":"(301.2488, 236897.64)(302.2519, 44424.56)(303.2546, 5679.79)(304.2583, 959.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tussilagine","Annotations":"Tussilagine [ C10 H17 N O3, overall=53.91, db=53.91, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ]","CAS Number":"80151-77-5","ChEBI ID":"","Compound Name":"Tussilagine","Ionization mode":"+","Mass":"199.121","Retention Time":"1.3225","Score":"53.91","KEGG ID":"C10411","MS1 Composite Spectrum":"(222.1139, 855.81)(200.1283, 6113.44)(201.1288, 1692.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Leu Val","Annotations":"Tyr Leu Val [ C20 H31 N3 O5, overall=80.51, db=80.51, METLIN ID=15886 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu Val","Ionization mode":"+","Mass":"415.2075","Retention Time":"1.1345","Score":"80.51","KEGG ID":"","MS1 Composite Spectrum":"(416.2148, 42921.1)(417.2179, 8216.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N3 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Met Glu +6.5425","Annotations":"Tyr Met Glu [ C19 H27 N3 O7 S, overall=61.95, db=61.95, METLIN ID=17013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Met Glu +6.5425","Ionization mode":"+","Mass":"458.183","Retention Time":"6.5425","Score":"61.95","KEGG ID":"","MS1 Composite Spectrum":"(459.1903, 3031.93)(460.1937, 1106.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H27 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr","Annotations":"Tyr Tyr [ C18 H20 N2 O5, overall=63.90, db=63.90, METLIN ID=23766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr","Ionization mode":"+","Mass":"344.1346","Retention Time":"2.942","Score":"63.9","KEGG ID":"","MS1 Composite Spectrum":"(345.1418, 4920.85)(346.1465, 1206.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Lys","Annotations":"Tyr Tyr Lys [ C24 H32 N4 O6, overall=75.96, db=75.96, METLIN ID=23500 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Lys","Ionization mode":"+","Mass":"472.2319","Retention Time":"5.467","Score":"75.96","KEGG ID":"","MS1 Composite Spectrum":"(473.2387, 4923.73)(474.2422, 1603.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyramine-O-sulfate","Annotations":"Tyramine-O-sulfate [ C8 H11 N O4 S, overall=70.27, db=70.27, 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":"217.0412","Retention Time":"1.503","Score":"70.27","KEGG ID":"","MS1 Composite Spectrum":"(218.0485, 7114.15)(219.0497, 984.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O4 S","Frequency":"2","HMP ID":"HMDB06409","LMP ID":""},{"Metabolite":"Ubisemiquinone","Annotations":"Ubisemiquinone [ C59 H90 O4, overall=91.25, db=91.25, CAS ID=27696-12-4, METLIN ID=6506, HMP ID=HMDB02139 ]","CAS Number":"27696-12-4","ChEBI ID":"","Compound Name":"Ubisemiquinone","Ionization mode":"+","Mass":"879.7095","Retention Time":"1.051","Score":"91.25","KEGG ID":"","MS1 Composite Spectrum":"(880.7167, 3498.73)(881.72, 2226.51)(882.7253, 967.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C59 H90 O4","Frequency":"2","HMP ID":"HMDB02139","LMP ID":""},{"Metabolite":"Val Arg Cys","Annotations":"Val Arg Cys [ C14 H28 N6 O4 S, overall=69.05, db=69.05, METLIN ID=18924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg Cys","Ionization mode":"+","Mass":"376.1897","Retention Time":"5.6844997","Score":"69.05","KEGG ID":"","MS1 Composite Spectrum":"(377.197, 9218.82)(378.1998, 967.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N6 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Arg Val","Annotations":"Val Arg Val [ C16 H32 N6 O4, overall=53.82, db=53.82, METLIN ID=20255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg Val","Ionization mode":"+","Mass":"372.2503","Retention Time":"1.402","Score":"53.82","KEGG ID":"","MS1 Composite Spectrum":"(395.2424, 987.0)(373.258, 1201.14)(390.284, 4747.47)(391.2845, 2009.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Gly Val","Annotations":"Val Gly Val [ C12 H23 N3 O4, overall=47.11, db=47.11, METLIN ID=23531 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Gly Val","Ionization mode":"+","Mass":"273.1696","Retention Time":"6.6665","Score":"47.11","KEGG ID":"","MS1 Composite Spectrum":"(296.1577, 1522.16)(274.1765, 1771.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val His Lys","Annotations":"Val His Lys [ C17 H30 N6 O4, overall=65.45, db=65.45, METLIN ID=23511 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val His Lys","Ionization mode":"+","Mass":"404.2139","Retention Time":"5.7905","Score":"65.45","KEGG ID":"","MS1 Composite Spectrum":"(405.2204, 4214.43)(406.2197, 914.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Phe Val","Annotations":"Val Phe Val [ C19 H29 N3 O4, overall=81.67, db=81.67, METLIN ID=20337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Phe Val","Ionization mode":"+","Mass":"363.2159","Retention Time":"1.9990001","Score":"81.67","KEGG ID":"","MS1 Composite Spectrum":"(364.2232, 12835.19)(365.226, 3286.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H29 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Phe Val +2.0945","Annotations":"Val Phe Val [ C19 H29 N3 O4, overall=75.66, db=75.66, METLIN ID=20337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Phe Val +2.0945","Ionization mode":"+","Mass":"363.216","Retention Time":"2.0945","Score":"75.66","KEGG ID":"","MS1 Composite Spectrum":"(364.2233, 12688.71)(365.2263, 3715.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H29 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Verapamil","Annotations":"Verapamil [ C27 H38 N2 O4, overall=98.88, db=98.88, 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":"454.2835","Retention Time":"3.9984999","Score":"98.88","KEGG ID":"C07188","MS1 Composite Spectrum":"(477.2732, 2099.7)(478.2753, 761.96)(455.2911, 464035.2)(456.2938, 143027.84)(457.2958, 26958.83)(458.2961, 4108.69)(459.3032, 330.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 N2 O4","Frequency":"2","HMP ID":"HMDB01850","LMP ID":""},{"Metabolite":"VPGPR Enterostatin +8.0585","Annotations":"VPGPR Enterostatin [ C23 H40 N8 O6, overall=37.45, db=37.45, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ]","CAS Number":"144964-56-7","ChEBI ID":"","Compound Name":"VPGPR Enterostatin +8.0585","Ionization mode":"+","Mass":"541.3294","Retention Time":"8.0585","Score":"37.45","KEGG ID":"","MS1 Composite Spectrum":"(542.3367, 4896.0)(543.3388, 612.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N8 O6","Frequency":"2","HMP ID":"HMDB03577","LMP ID":""},{"Metabolite":"W123 +4.6785","Annotations":"W123 [ C17 H26 N2 O3, overall=79.88, db=79.88, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +4.6785","Ionization mode":"+","Mass":"306.1942","Retention Time":"4.6785","Score":"79.88","KEGG ID":"","MS1 Composite Spectrum":"(307.2015, 7249.15)(308.2055, 1760.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"W123 +7.462","Annotations":"W123 [ C17 H26 N2 O3, overall=83.48, db=83.48, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +7.462","Ionization mode":"+","Mass":"306.1943","Retention Time":"7.462","Score":"83.48","KEGG ID":"","MS1 Composite Spectrum":"(307.2016, 10469.62)(308.2047, 2364.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"W123 +7.5655003","Annotations":"W123 [ C17 H26 N2 O3, overall=70.27, db=70.27, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 +7.5655003","Ionization mode":"+","Mass":"306.1937","Retention Time":"7.5655003","Score":"70.27","KEGG ID":"","MS1 Composite Spectrum":"(307.201, 3644.59)(308.2057, 1032.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Westiellamide","Annotations":"Westiellamide [ C27 H42 N6 O6, overall=45.12, db=45.12, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ]","CAS Number":"131998-54-4","ChEBI ID":"","Compound Name":"Westiellamide","Ionization mode":"+","Mass":"546.3201","Retention Time":"4.4455004","Score":"45.12","KEGG ID":"C15739","MS1 Composite Spectrum":"(547.3274, 2693.69)(548.3301, 1329.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 N6 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zalcitabine","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=84.99, db=84.99, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine","Ionization mode":"+","Mass":"211.096","Retention Time":"7.8085003","Score":"84.99","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1032, 7080.51)(213.105, 889.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zaprinast +6.545","Annotations":"Zaprinast [ C13 H13 N5 O2, overall=79.65, db=79.65, CAS ID=37762-06-4, METLIN ID=44292 ]","CAS Number":"37762-06-4","ChEBI ID":"","Compound Name":"Zaprinast +6.545","Ionization mode":"+","Mass":"271.106","Retention Time":"6.545","Score":"79.65","KEGG ID":"","MS1 Composite Spectrum":"(272.1133, 4226.41)(273.1181, 762.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Z-Arg-Arg-NHMec","Annotations":"Z-Arg-Arg-NHMec [ C30 H39 N9 O6, overall=59.90, db=59.90, CAS ID=88937-61-5, KEGG ID=C02334, METLIN ID=65750 ]","CAS Number":"88937-61-5","ChEBI ID":"","Compound Name":"Z-Arg-Arg-NHMec","Ionization mode":"+","Mass":"638.3302","Retention Time":"1.5239999","Score":"59.9","KEGG ID":"C02334","MS1 Composite Spectrum":"(639.3372, 2347.26)(640.3417, 1269.62)(641.3257, 725.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H39 N9 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zinnolide +6.583","Annotations":"Zinnolide [ C15 H18 O5, overall=72.36, db=72.36, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ]","CAS Number":"99257-12-2","ChEBI ID":"","Compound Name":"Zinnolide +6.583","Ionization mode":"+","Mass":"295.1419","Retention Time":"6.583","Score":"72.36","KEGG ID":"C09983","MS1 Composite Spectrum":"(296.1492, 14741.2)(297.153, 2843.55)(298.1511, 2100.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Zolpidem Metabolite II","Annotations":"Zolpidem Metabolite II [ C19 H19 N3 O3, overall=99.42, db=99.42, CAS ID=109461-15-6, METLIN ID=3073 ]","CAS Number":"109461-15-6","ChEBI ID":"","Compound Name":"Zolpidem Metabolite II","Ionization mode":"+","Mass":"337.1426","Retention Time":"3.834","Score":"99.42","KEGG ID":"","MS1 Composite Spectrum":"(338.1499, 32481.42)(339.1532, 7545.05)(340.1556, 1233.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Fusicoplagin A","Annotations":"(-)-Fusicoplagin A [ C24 H38 O7, overall=49.57, db=49.57, METLIN ID=53690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Fusicoplagin A","Ionization mode":"+","Mass":"455.2891","Retention Time":"1.384","Score":"49.57","KEGG ID":"","MS1 Composite Spectrum":"(456.2964, 2374.81)(457.2954, 1584.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Hygroline +5.039","Annotations":"(-)-Hygroline [ C8 H17 N O, overall=48.96, db=48.96, CAS ID=496-47-9, KEGG ID=C10152, METLIN ID=68157 ]","CAS Number":"496-47-9","ChEBI ID":"","Compound Name":"(-)-Hygroline +5.039","Ionization mode":"+","Mass":"165.1156","Retention Time":"5.039","Score":"48.96","KEGG ID":"C10152","MS1 Composite Spectrum":"(166.1228, 3998.43)(167.1182, 1520.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Sedamine","Annotations":"(-)-Sedamine [ C14 H21 N O, overall=77.25, db=77.25, CAS ID=497-88-1, KEGG ID=C10171, METLIN ID=64453 ]","CAS Number":"497-88-1","ChEBI ID":"","Compound Name":"(-)-Sedamine","Ionization mode":"+","Mass":"241.1431","Retention Time":"4.537","Score":"77.25","KEGG ID":"C10171","MS1 Composite Spectrum":"(242.1504, 5733.22)(243.1541, 1156.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Atherospermoline","Annotations":"(+)-Atherospermoline [ C36 H38 N2 O6, overall=60.10, db=60.10, CAS ID=21008-67-3, KEGG ID=C11141, METLIN ID=68871 ]","CAS Number":"21008-67-3","ChEBI ID":"","Compound Name":"(+)-Atherospermoline","Ionization mode":"+","Mass":"616.2524","Retention Time":"1.246","Score":"60.1","KEGG ID":"C11141","MS1 Composite Spectrum":"(617.2597, 1893.26)(618.2654, 899.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H38 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Serradiol","Annotations":"(+)-Serradiol [ C20 H32 O2, overall=20.01, db=20.01, METLIN ID=53642 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+)-Serradiol","Ionization mode":"+","Mass":"304.2425","Retention Time":"1.077","Score":"20.01","KEGG ID":"","MS1 Composite Spectrum":"(327.2329, 1736.26)(305.2476, 1479.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +4.696","Annotations":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=74.33, db=74.33, KEGG ID=C04875, METLIN ID=66272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +4.696","Ionization mode":"+","Mass":"293.1987","Retention Time":"4.696","Score":"74.33","KEGG ID":"C04875","MS1 Composite Spectrum":"(294.2059, 3514.98)(295.2105, 920.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(±)8-gingerol +1.158","Annotations":"(±)8-gingerol [ C19 H30 O4, overall=47.30, db=47.30, CAS ID=77398-92-6, METLIN ID=84966 ]","CAS Number":"77398-92-6","ChEBI ID":"","Compound Name":"(±)8-gingerol +1.158","Ionization mode":"+","Mass":"322.2156","Retention Time":"1.158","Score":"47.3","KEGG ID":"","MS1 Composite Spectrum":"(345.2086, 1147.91)(323.222, 1414.24)(340.2476, 1085.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(±)-Ibuprofen +1.336","Annotations":"(±)-Ibuprofen [ C13 H18 O2, overall=47.01, db=47.01, CAS ID=15687-27-1, KEGG ID=C01588, METLIN ID=572, HMP ID=HMDB01925 ]","CAS Number":"15687-27-1","ChEBI ID":"","Compound Name":"(±)-Ibuprofen +1.336","Ionization mode":"+","Mass":"206.1306","Retention Time":"1.336","Score":"47.01","KEGG ID":"C01588","MS1 Composite Spectrum":"(207.1376, 2196.13)(413.269, 1445.08)(414.2774, 667.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O2","Frequency":"1","HMP ID":"HMDB01925","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III acid diol +1.689","Annotations":"(10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=58.36, db=58.36, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III acid diol +1.689","Ionization mode":"+","Mass":"270.1826","Retention Time":"1.689","Score":"58.36","KEGG ID":"C16506","MS1 Composite Spectrum":"(271.1899, 2216.75)(272.1943, 927.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"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=62.26, db=62.26, 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":"231.1116","Retention Time":"2.75","Score":"62.26","KEGG ID":"","MS1 Composite Spectrum":"(232.1188, 2765.89)(233.1235, 631.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.657","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=69.19, db=69.19, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.657","Ionization mode":"+","Mass":"240.1734","Retention Time":"1.657","Score":"69.19","KEGG ID":"","MS1 Composite Spectrum":"(241.1807, 5361.2)(242.1808, 1179.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +4.813","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=49.87, db=49.87, Lipid ID=LMFA02010016, METLIN ID=74961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +4.813","Ionization mode":"+","Mass":"257.1992","Retention Time":"4.813","Score":"49.87","KEGG ID":"","MS1 Composite Spectrum":"(258.2065, 2755.07)(259.2049, 864.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010016"},{"Metabolite":"(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid","Annotations":"(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=42.88, db=42.88, Lipid ID=LMFA02010015, METLIN ID=74960 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid","Ionization mode":"+","Mass":"273.1587","Retention Time":"1.124","Score":"42.88","KEGG ID":"","MS1 Composite Spectrum":"(274.1637, 1099.21)(291.1942, 1220.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA02010015"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.34","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=15.09, db=15.09, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.34","Ionization mode":"+","Mass":"408.2842","Retention Time":"1.34","Score":"15.09","KEGG ID":"","MS1 Composite Spectrum":"(431.2722, 1343.77)(409.2933, 1312.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"1","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=63.51, db=63.51, 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":"557.3384","Retention Time":"3.649","Score":"63.51","KEGG ID":"","MS1 Composite Spectrum":"(580.3273, 1365.14)(558.3457, 1239.41)(575.3723, 2557.03)(576.3774, 960.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H51 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040007"},{"Metabolite":"(3Z)-Phytochromobilin +1.17","Annotations":"(3Z)-Phytochromobilin [ C33 H36 N4 O6, overall=46.69, db=46.69, CAS ID=, KEGG ID=C05913, METLIN ID=63938 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3Z)-Phytochromobilin +1.17","Ionization mode":"+","Mass":"292.1318","Retention Time":"1.17","Score":"46.69","KEGG ID":"C05913","MS1 Composite Spectrum":"(293.1386, 834.82)(585.2715, 1095.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(4OH,8Z,t18:1) sphingosine +1.29","Annotations":"(4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=75.58, db=75.58, Lipid ID=LMSP01080009, METLIN ID=53909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4OH,8Z,t18:1) sphingosine +1.29","Ionization mode":"+","Mass":"315.2774","Retention Time":"1.29","Score":"75.58","KEGG ID":"","MS1 Composite Spectrum":"(316.2847, 3416.58)(317.2839, 718.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080009"},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid","Annotations":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=47.53, db=47.53, 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":"129.0427","Retention Time":"7.082","Score":"47.53","KEGG ID":"C02237","MS1 Composite Spectrum":"(130.051, 3039.03)(147.0763, 11596.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O3","Frequency":"1","HMP ID":"HMDB00805","LMP ID":""},{"Metabolite":"(R,S)-Nicotine","Annotations":"(R,S)-Nicotine [ C10 H14 N2, overall=57.13, db=57.13, CAS ID=22083-74-5, KEGG ID=C16150, METLIN ID=63872 ]","CAS Number":"22083-74-5","ChEBI ID":"","Compound Name":"(R,S)-Nicotine","Ionization mode":"+","Mass":"184.0964","Retention Time":"7.368","Score":"57.13","KEGG ID":"C16150","MS1 Composite Spectrum":"(185.1037, 3290.8)(186.1115, 799.5)(187.1083, 1117.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-(-)-1,1'-Bi-2-naphthol","Annotations":"(S)-(-)-1,1'-Bi-2-naphthol [ C20 H14 O2, overall=80.13, db=80.13, CAS ID=18531-99-2, METLIN ID=63041 ]","CAS Number":"18531-99-2","ChEBI ID":"","Compound Name":"(S)-(-)-1,1'-Bi-2-naphthol","Ionization mode":"+","Mass":"286.0986","Retention Time":"6.4","Score":"80.13","KEGG ID":"","MS1 Composite Spectrum":"(287.1059, 3926.0)(288.1092, 1004.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-Piperidine-2-carboxamide +9.334","Annotations":"(S)-Piperidine-2-carboxamide [ C6 H12 N2 O, overall=68.48, db=68.48, KEGG ID=C19809, METLIN ID=73373 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-Piperidine-2-carboxamide +9.334","Ionization mode":"+","Mass":"128.0947","Retention Time":"9.334","Score":"68.48","KEGG ID":"C19809","MS1 Composite Spectrum":"(129.102, 6352.21)(130.1042, 1064.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-3 Arachidonic Acid ethyl ester","Annotations":"?-3 Arachidonic Acid ethyl ester [ C22 H36 O2, overall=58.37, db=58.37, CAS ID=123940-93-2, METLIN ID=45179 ]","CAS Number":"123940-93-2","ChEBI ID":"","Compound Name":"?-3 Arachidonic Acid ethyl ester","Ionization mode":"+","Mass":"332.2736","Retention Time":"1.244","Score":"58.37","KEGG ID":"","MS1 Composite Spectrum":"(355.2627, 5690.94)(356.2662, 2033.53)(333.2813, 1344.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-Alanyl-L-arginine","Annotations":"?-Alanyl-L-arginine [ C9 H19 N5 O3, overall=58.32, db=58.32, CAS ID=, KEGG ID=C05340, METLIN ID=63571 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Alanyl-L-arginine","Ionization mode":"+","Mass":"245.1458","Retention Time":"7.778","Score":"58.32","KEGG ID":"C05340","MS1 Composite Spectrum":"(246.1531, 8128.27)(247.1557, 1249.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-aminobutyraldehyde","Annotations":"?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=75.86, db=75.86, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminobutyraldehyde","Ionization mode":"+","Mass":"216.111","Retention Time":"6.748","Score":"75.86","KEGG ID":"C15700","MS1 Composite Spectrum":"(217.1183, 5094.47)(218.1174, 659.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glutamyl-?-aminobutyraldehyde +3.302","Annotations":"?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=47.25, db=47.25, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-Glutamyl-?-aminobutyraldehyde +3.302","Ionization mode":"+","Mass":"216.1106","Retention Time":"3.302","Score":"47.25","KEGG ID":"C15700","MS1 Composite Spectrum":"(239.0992, 599.37)(217.118, 4184.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-PHENYL-gamma-Aminobutyric Acid +1.473","Annotations":"?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=86.00, db=86.00, CAS ID=1078-21-3, METLIN ID=73557 ]","CAS Number":"1078-21-3","ChEBI ID":"","Compound Name":"?-PHENYL-gamma-Aminobutyric Acid +1.473","Ionization mode":"+","Mass":"179.0951","Retention Time":"1.473","Score":"86","KEGG ID":"","MS1 Composite Spectrum":"(180.1024, 51332.79)(181.1059, 6013.08)","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=20.43, db=20.43, Lipid ID=LMFA01030099, METLIN ID=34777 ]","CAS Number":"","ChEBI ID":"","Compound Name":"?-vinyl acrylic acid","Ionization mode":"+","Mass":"98.0385","Retention Time":"1.305","Score":"20.43","KEGG ID":"","MS1 Composite Spectrum":"(99.0464, 2656.31)(197.0823, 2114.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030099"},{"Metabolite":"1-(3-Aminopropyl)-4-aminobutanal +2.719","Annotations":"1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=79.22, db=79.22, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(3-Aminopropyl)-4-aminobutanal +2.719","Ionization mode":"+","Mass":"144.1262","Retention Time":"2.719","Score":"79.22","KEGG ID":"","MS1 Composite Spectrum":"(145.1334, 5108.88)(146.1353, 668.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 N2 O","Frequency":"1","HMP ID":"HMDB12135","LMP ID":""},{"Metabolite":"1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.067","Annotations":"1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=56.63, db=56.63, CAS ID=55745-85-2, METLIN ID=1453 ]","CAS Number":"55745-85-2","ChEBI ID":"","Compound Name":"1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.067","Ionization mode":"+","Mass":"202.0826","Retention Time":"2.067","Score":"56.63","KEGG ID":"","MS1 Composite Spectrum":"(203.0899, 3418.78)(204.098, 731.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +2.863","Annotations":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=62.89, db=62.89, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +2.863","Ionization mode":"+","Mass":"256.1063","Retention Time":"2.863","Score":"62.89","KEGG ID":"C15497","MS1 Composite Spectrum":"(257.1136, 2494.8)(258.1167, 690.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O5","Frequency":"1","HMP ID":"HMDB11648","LMP ID":""},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +3.215","Annotations":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=52.73, db=52.73, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +3.215","Ionization mode":"+","Mass":"256.1065","Retention Time":"3.215","Score":"52.73","KEGG ID":"C15497","MS1 Composite Spectrum":"(257.1138, 3098.91)(258.1131, 937.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O5","Frequency":"1","HMP ID":"HMDB11648","LMP ID":""},{"Metabolite":"1,1,2-Triphenylpropane +1.262","Annotations":"1,1,2-Triphenylpropane [ C21 H20, overall=67.30, db=67.30, CAS ID=94871-36-0, KEGG ID=C14278, METLIN ID=69935 ]","CAS Number":"94871-36-0","ChEBI ID":"","Compound Name":"1,1,2-Triphenylpropane +1.262","Ionization mode":"+","Mass":"272.1561","Retention Time":"1.262","Score":"67.3","KEGG ID":"C14278","MS1 Composite Spectrum":"(295.1464, 2752.56)(296.149, 960.91)(273.1619, 1571.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,1-Bis(4-hydroxyphenyl)ethane","Annotations":"1,1-Bis(4-hydroxyphenyl)ethane [ C14 H14 O2, overall=23.89, db=23.89, KEGG ID=C14349, METLIN ID=69984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,1-Bis(4-hydroxyphenyl)ethane","Ionization mode":"+","Mass":"214.0974","Retention Time":"3.772","Score":"23.89","KEGG ID":"C14349","MS1 Composite Spectrum":"(237.0883, 1001.64)(215.104, 1771.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.267","Annotations":"1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=71.18, db=71.18, KEGG ID=C15179, METLIN ID=70669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.267","Ionization mode":"+","Mass":"322.1352","Retention Time":"6.267","Score":"71.18","KEGG ID":"C15179","MS1 Composite Spectrum":"(323.1425, 4164.27)(324.1411, 1132.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinecarboxylic acid","Annotations":"1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinecarboxylic acid [ C14 H19 N3 O4, overall=50.53, db=50.53, CAS ID=36596-24-4, METLIN ID=1674 ]","CAS Number":"36596-24-4","ChEBI ID":"","Compound Name":"1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinecarboxylic acid","Ionization mode":"+","Mass":"315.1165","Retention Time":"2.294","Score":"50.53","KEGG ID":"","MS1 Composite Spectrum":"(316.1238, 2142.9)(317.1365, 841.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Epoxybutane","Annotations":"1,2-Epoxybutane [ C4 H8 O, overall=34.72, db=34.72, CAS ID=106-88-7, KEGG ID=C19237, METLIN ID=72960 ]","CAS Number":"106-88-7","ChEBI ID":"","Compound Name":"1,2-Epoxybutane","Ionization mode":"+","Mass":"72.057","Retention Time":"1.112","Score":"34.72","KEGG ID":"C19237","MS1 Composite Spectrum":"(167.1029, 2118.1)(73.0648, 866.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Epoxybutane +1.281","Annotations":"1,2-Epoxybutane [ C4 H8 O, overall=14.11, db=14.11, CAS ID=106-88-7, KEGG ID=C19237, METLIN ID=72960 ]","CAS Number":"106-88-7","ChEBI ID":"","Compound Name":"1,2-Epoxybutane +1.281","Ionization mode":"+","Mass":"72.0565","Retention Time":"1.281","Score":"14.11","KEGG ID":"C19237","MS1 Composite Spectrum":"(167.1016, 1817.34)(73.0647, 976.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=57.36, db=57.36, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene","Ionization mode":"+","Mass":"168.079","Retention Time":"1.123","Score":"57.36","KEGG ID":"","MS1 Composite Spectrum":"(169.0863, 3401.02)(170.0885, 1047.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,7-Dihydroxytacrine","Annotations":"1,7-Dihydroxytacrine [ C13 H14 N2 O2, overall=52.56, db=52.56, CAS ID=150566-12-4, METLIN ID=2625 ]","CAS Number":"150566-12-4","ChEBI ID":"","Compound Name":"1,7-Dihydroxytacrine","Ionization mode":"+","Mass":"230.1041","Retention Time":"1.454","Score":"52.56","KEGG ID":"","MS1 Composite Spectrum":"(231.1114, 2033.21)(232.1196, 657.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 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4088.35)(115.1297, 956.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1132.2731@1.008","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1132.2731@1.008","Ionization mode":"+","Mass":"1132.2731","Retention Time":"1.008","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1133.2804, 2173.46)(1134.2794, 2366.44)(1135.2771, 1285.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1133.2693@1.007","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1133.2693@1.007","Ionization mode":"+","Mass":"1133.2693","Retention Time":"1.007","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1134.2766, 1879.98)(1135.2786, 1247.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1146.3192@1.007","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1146.3192@1.007","Ionization 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ID":"","LMP ID":""},{"Metabolite":"1150.3134@1.006","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1150.3134@1.006","Ionization mode":"+","Mass":"1150.3134","Retention Time":"1.006","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1151.3207, 2546.8)(1152.3193, 1273.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one","Annotations":"11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one [ C30 H48 O5, overall=38.74, db=38.74, Lipid ID=LMST01031103, METLIN ID=84053 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one","Ionization mode":"+","Mass":"488.3471","Retention Time":"1.333","Score":"38.74","KEGG ID":"","MS1 Composite Spectrum":"(511.3358, 1289.16)(489.3553, 1524.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST01031103"},{"Metabolite":"11E,13-Tetradecadienyl acetate","Annotations":"11E,13-Tetradecadienyl acetate [ C16 H28 O2, overall=48.96, db=48.96, Lipid ID=LMFA05000332, METLIN ID=46283 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11E,13-Tetradecadienyl acetate","Ionization mode":"+","Mass":"252.2085","Retention Time":"1.073","Score":"48.96","KEGG ID":"","MS1 Composite Spectrum":"(253.2157, 3418.44)(254.2165, 1277.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000332"},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=56.30, db=56.30, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid","Ionization mode":"+","Mass":"345.2528","Retention Time":"1.177","Score":"56.3","KEGG ID":"","MS1 Composite Spectrum":"(346.2601, 1967.05)(347.2622, 826.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"11-Ketoetiocholanolone +1.17","Annotations":"11-Ketoetiocholanolone [ C19 H28 O3, overall=50.00, db=50.00, Lipid ID=LMST02020087, KEGG ID=C14671, METLIN ID=57821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Ketoetiocholanolone +1.17","Ionization mode":"+","Mass":"304.2026","Retention Time":"1.17","Score":"50","KEGG ID":"C14671","MS1 Composite Spectrum":"(305.2099, 2060.59)(306.2182, 1015.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST02020087"},{"Metabolite":"11-Ketoetiocholanolone +1.264","Annotations":"11-Ketoetiocholanolone [ C19 H28 O3, overall=36.12, db=36.12, Lipid ID=LMST02020087, KEGG ID=C14671, METLIN ID=57821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-Ketoetiocholanolone +1.264","Ionization mode":"+","Mass":"321.2314","Retention Time":"1.264","Score":"36.12","KEGG ID":"C14671","MS1 Composite Spectrum":"(322.2387, 2171.3)(323.2407, 894.39)(324.2387, 4264.24)(325.2398, 1055.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST02020087"},{"Metabolite":"11-lauroleic acid +1.42","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=48.22, db=48.22, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid +1.42","Ionization mode":"+","Mass":"198.1621","Retention Time":"1.42","Score":"48.22","KEGG ID":"","MS1 Composite Spectrum":"(199.1693, 2047.54)(200.1692, 698.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"12?-Hydroxy-3,6-dioxo-5?-cholan-24-oic Acid","Annotations":"12?-Hydroxy-3,6-dioxo-5?-cholan-24-oic Acid [ C24 H36 O5, overall=54.22, db=54.22, METLIN ID=43005 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12?-Hydroxy-3,6-dioxo-5?-cholan-24-oic Acid","Ionization mode":"+","Mass":"202.1283","Retention Time":"1.247","Score":"54.22","KEGG ID":"","MS1 Composite Spectrum":"(203.1363, 906.97)(405.2634, 2050.81)(406.2691, 1195.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1210.8988@1.105","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1210.8988@1.105","Ionization mode":"+","Mass":"1210.8988","Retention Time":"1.105","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1211.906, 1051.57)(1212.9054, 1641.93)(1213.9052, 1163.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1211.8973@1.105","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1211.8973@1.105","Ionization mode":"+","Mass":"1211.8973","Retention Time":"1.105","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1212.9045, 1893.59)(1213.9073, 929.38)(1214.9052, 722.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"123.0174@7.352","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"123.0174@7.352","Ionization mode":"+","Mass":"123.0174","Retention Time":"7.352","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(124.0246, 4479.82)(125.0259, 1223.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1241.7944@1.001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1241.7944@1.001","Ionization mode":"+","Mass":"1241.7944","Retention Time":"1.001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1242.8016, 1360.01)(1243.8062, 1361.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1245.7539@5.673","Annotations":"","CAS Number":"","ChEBI ID":"","Compound 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643.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1295.353@1.013","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1295.353@1.013","Ionization mode":"+","Mass":"1295.353","Retention Time":"1.013","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1296.3604, 3266.68)(1297.3589, 2369.72)(1298.3589, 1564.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1297.3525@1.012","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1297.3525@1.012","Ionization mode":"+","Mass":"1297.3525","Retention Time":"1.012","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1298.3597, 1610.61)(1299.3569, 1057.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"12-methyl-10-oxo-tridecanoic acid","Annotations":"12-methyl-10-oxo-tridecanoic acid [ C14 H26 O3, overall=64.24, db=64.24, METLIN 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3136.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"155.1383@5.681","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"155.1383@5.681","Ionization mode":"+","Mass":"155.1383","Retention Time":"5.681","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(178.126, 1494.33)(156.1466, 1884.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"15-epi-15-A2c-IsoP","Annotations":"15-epi-15-A2c-IsoP [ C20 H30 O4, overall=70.99, db=70.99, Lipid ID=LMFA03110139, METLIN ID=75181 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-epi-15-A2c-IsoP","Ionization mode":"+","Mass":"334.2153","Retention Time":"5.223","Score":"70.99","KEGG ID":"","MS1 Composite Spectrum":"(335.2225, 7319.49)(336.2262, 973.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O4","Frequency":"1","HMP ID":"","LMP 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826.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H44 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060148"},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid +1.051","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=81.31, db=81.31, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid +1.051","Ionization mode":"+","Mass":"374.2818","Retention Time":"1.051","Score":"81.31","KEGG ID":"","MS1 Composite Spectrum":"(375.2887, 1504.02)(392.3156, 28306.28)(393.3183, 6527.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"15R-PGE2 methyl ester, 15-acetate","Annotations":"15R-PGE2 methyl ester, 15-acetate [ C23 H36 O6, overall=47.55, db=47.55, Lipid ID=LMFA03010201, METLIN ID=45956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15R-PGE2 methyl ester, 15-acetate","Ionization mode":"+","Mass":"408.2526","Retention Time":"1.357","Score":"47.55","KEGG ID":"","MS1 Composite Spectrum":"(409.2583, 1537.89)(426.2891, 1328.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010201"},{"Metabolite":"16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester","Annotations":"16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester [ C37 H48 N2 O7, overall=61.66, db=61.66, CAS ID=62873-55-6, METLIN ID=45607 ]","CAS Number":"62873-55-6","ChEBI ID":"","Compound Name":"16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester","Ionization mode":"+","Mass":"654.328","Retention Time":"1.096","Score":"61.66","KEGG ID":"","MS1 Composite Spectrum":"(655.3353, 3831.49)(656.3363, 948.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H48 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"161.1611@9.131","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"161.1611@9.131","Ionization mode":"+","Mass":"161.1611","Retention Time":"9.131","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(162.1684, 4562.53)(163.1721, 553.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","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=73.92, db=73.92, 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":"362.1877","Retention Time":"1.568","Score":"73.92","KEGG ID":"C15309","MS1 Composite Spectrum":"(385.1778, 710.31)(363.195, 3023.49)(364.1985, 818.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 F O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"178.1038@6.612","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"178.1038@6.612","Ionization mode":"+","Mass":"178.1038","Retention 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Name":"17beta-Methylestra-1,3,5(10)-trien-3-ol +7.948","Ionization mode":"+","Mass":"292.1795","Retention Time":"7.948","Score":"55.75","KEGG ID":"C15020","MS1 Composite Spectrum":"(293.1868, 2084.35)(294.1959, 712.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O","Frequency":"1","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=60.83, db=60.83, KEGG ID=C15197, METLIN ID=70685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17beta-Pyrazol-3-ylandrost-5-en-3beta-ol","Ionization mode":"+","Mass":"357.2749","Retention Time":"1.053","Score":"60.83","KEGG ID":"C15197","MS1 Composite Spectrum":"(358.2822, 4355.4)(359.2858, 905.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=66.20, db=66.20, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide","Ionization mode":"+","Mass":"506.2489","Retention Time":"1.701","Score":"66.2","KEGG ID":"","MS1 Composite Spectrum":"(507.2561, 2688.84)(508.2573, 963.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"1","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-oxo-20Z-hexacosenoic acid","Annotations":"17-oxo-20Z-hexacosenoic acid [ C26 H48 O3, overall=75.20, db=75.20, Lipid ID=LMFA01060149, METLIN ID=74787 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-oxo-20Z-hexacosenoic acid","Ionization mode":"+","Mass":"408.3601","Retention Time":"1.051","Score":"75.2","KEGG ID":"","MS1 Composite Spectrum":"(409.3669, 2355.88)(410.3621, 1400.62)(426.3942, 4772.66)(427.3967, 1677.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H48 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060149"},{"Metabolite":"181.1029@2.787","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"181.1029@2.787","Ionization mode":"+","Mass":"181.1029","Retention Time":"2.787","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(182.1102, 2671.84)(183.108, 995.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"185.9734@7.173","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"185.9734@7.173","Ionization mode":"+","Mass":"185.9734","Retention Time":"7.173","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(186.9807, 2730.87)(187.9831, 1092.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"185.9737@7.53","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"185.9737@7.53","Ionization mode":"+","Mass":"185.9737","Retention Time":"7.53","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(186.981, 629.42)(187.9823, 630.95)(188.978, 537.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"187.0798@3.261","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"187.0798@3.261","Ionization mode":"+","Mass":"187.0798","Retention Time":"3.261","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(188.0871, 2189.83)(189.0939, 832.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"19(R)-hydroxy-PGB2","Annotations":"19(R)-hydroxy-PGB2 [ C20 H30 O5, overall=59.71, db=59.71, Lipid ID=LMFA03010167, METLIN ID=36214 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19(R)-hydroxy-PGB2","Ionization mode":"+","Mass":"350.2091","Retention Time":"1.584","Score":"59.71","KEGG ID":"","MS1 Composite Spectrum":"(351.2164, 1771.76)(352.2197, 873.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010167"},{"Metabolite":"19-oxo-22Z-octacosenoic acid","Annotations":"19-oxo-22Z-octacosenoic acid [ C28 H52 O3, overall=68.44, db=68.44, Lipid ID=LMFA01060150, METLIN ID=74788 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-oxo-22Z-octacosenoic acid","Ionization mode":"+","Mass":"436.3905","Retention Time":"1.049","Score":"68.44","KEGG ID":"","MS1 Composite Spectrum":"(437.3968, 1755.38)(438.3963, 1034.26)(439.408, 1143.2)(454.4247, 3474.77)(455.4274, 1407.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H52 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060150"},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +6.065","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=62.03, db=62.03, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +6.065","Ionization mode":"+","Mass":"143.0949","Retention Time":"6.065","Score":"62.03","KEGG ID":"","MS1 Composite Spectrum":"(144.1022, 7599.3)(145.1059, 1653.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"1","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Aminocyclohexanecarboxylic acid +7.973","Annotations":"1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=67.08, db=67.08, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ]","CAS Number":"2756-85-6","ChEBI ID":"","Compound Name":"1-Aminocyclohexanecarboxylic acid +7.973","Ionization mode":"+","Mass":"143.0948","Retention Time":"7.973","Score":"67.08","KEGG ID":"","MS1 Composite Spectrum":"(144.1021, 7058.15)(145.1052, 1347.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O2","Frequency":"1","HMP ID":"HMDB02279","LMP ID":""},{"Metabolite":"1-Benzyl-1,2,3,4-tetrahydroisoquinoline","Annotations":"1-Benzyl-1,2,3,4-tetrahydroisoquinoline [ C16 H17 N, overall=32.89, db=32.89, CAS ID=19716-56-4, KEGG ID=C05201, METLIN ID=58208, HMP ID=HMDB04087 ]","CAS Number":"19716-56-4","ChEBI ID":"","Compound Name":"1-Benzyl-1,2,3,4-tetrahydroisoquinoline","Ionization mode":"+","Mass":"223.1332","Retention Time":"1.341","Score":"32.89","KEGG ID":"C05201","MS1 Composite Spectrum":"(224.1414, 1268.37)(447.2722, 1138.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N","Frequency":"1","HMP ID":"HMDB04087","LMP ID":""},{"Metabolite":"1-Hexen-1-ol","Annotations":"1-Hexen-1-ol [ C6 H12 O, overall=43.55, db=43.55, Lipid ID=LMFA05000116, METLIN ID=46069 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Hexen-1-ol","Ionization mode":"+","Mass":"122.0733","Retention Time":"1.265","Score":"43.55","KEGG ID":"","MS1 Composite Spectrum":"(123.0805, 4574.67)(124.0772, 1261.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000116"},{"Metabolite":"1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]- glucuronide","Annotations":"1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]- glucuronide [ C18 H22 N2 O10 S, overall=49.42, db=49.42, CAS ID=151751-50-7, METLIN ID=2614 ]","CAS Number":"151751-50-7","ChEBI ID":"","Compound Name":"1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]- glucuronide","Ionization mode":"+","Mass":"458.102","Retention Time":"2.941","Score":"49.42","KEGG ID":"","MS1 Composite Spectrum":"(459.1093, 1776.07)(460.111, 960.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O10 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +6.515","Annotations":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide [ C12 H15 N O, overall=35.16, db=35.16, KEGG ID=C04731, METLIN ID=66251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +6.515","Ionization mode":"+","Mass":"189.1138","Retention Time":"6.515","Score":"35.16","KEGG ID":"C04731","MS1 Composite Spectrum":"(212.1029, 3981.94)(190.1212, 1657.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylhypoxanthine +2.587","Annotations":"1-Methylhypoxanthine [ C6 H6 N4 O, overall=42.67, db=42.67, CAS ID=1125-39-9, METLIN ID=3779 ]","CAS Number":"1125-39-9","ChEBI ID":"","Compound Name":"1-Methylhypoxanthine +2.587","Ionization mode":"+","Mass":"150.0543","Retention Time":"2.587","Score":"42.67","KEGG ID":"","MS1 Composite Spectrum":"(151.0616, 3800.21)(152.0716, 809.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylhypoxanthine +2.74","Annotations":"1-Methylhypoxanthine [ C6 H6 N4 O, overall=25.41, db=25.41, CAS ID=1125-39-9, METLIN ID=3779 ]","CAS Number":"1125-39-9","ChEBI ID":"","Compound Name":"1-Methylhypoxanthine +2.74","Ionization mode":"+","Mass":"150.0551","Retention Time":"2.74","Score":"25.41","KEGG ID":"","MS1 Composite Spectrum":"(151.0624, 4852.72)(152.0704, 1656.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Naphthylamine +1.528","Annotations":"1-Naphthylamine [ C10 H9 N, overall=41.66, db=41.66, CAS ID=134-32-7, KEGG ID=C14790, METLIN ID=70324 ]","CAS Number":"134-32-7","ChEBI ID":"","Compound Name":"1-Naphthylamine +1.528","Ionization mode":"+","Mass":"143.0737","Retention Time":"1.528","Score":"41.66","KEGG ID":"C14790","MS1 Composite Spectrum":"(144.0818, 2616.73)(161.1057, 952.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.287","Annotations":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol [ C29 H46 N4 O8, overall=66.88, db=66.88, METLIN ID=62997 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.287","Ionization mode":"+","Mass":"600.3153","Retention Time":"3.287","Score":"66.88","KEGG ID":"","MS1 Composite Spectrum":"(601.3226, 8642.26)(602.3269, 3137.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=62.21, db=62.21, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene","Ionization mode":"+","Mass":"207.0536","Retention Time":"2.419","Score":"62.21","KEGG ID":"C14801","MS1 Composite Spectrum":"(208.0608, 5020.05)(209.0672, 966.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +2.098","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=80.89, db=80.89, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene +2.098","Ionization mode":"+","Mass":"207.0536","Retention Time":"2.098","Score":"80.89","KEGG ID":"C14801","MS1 Composite Spectrum":"(208.0609, 4201.67)(209.0652, 599.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","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=65.42, db=65.42, 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":"405.1244","Retention Time":"6.055","Score":"65.42","KEGG ID":"C19784","MS1 Composite Spectrum":"(406.1317, 4273.8)(407.1377, 1071.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-O-alpha-D-glucopyranosyl-1,2-eicosandiol","Annotations":"1-O-alpha-D-glucopyranosyl-1,2-eicosandiol [ C26 H52 O7, overall=57.27, db=57.27, Lipid ID=LMFA13010005, METLIN ID=46579 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-O-alpha-D-glucopyranosyl-1,2-eicosandiol","Ionization mode":"+","Mass":"249.1769","Retention Time":"1.413","Score":"57.27","KEGG ID":"","MS1 Composite Spectrum":"(250.1833, 810.93)(499.3617, 1049.34)(500.3637, 786.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H52 O7","Frequency":"1","HMP ID":"","LMP ID":"LMFA13010005"},{"Metabolite":"1-Phenylbiguanide +6.426","Annotations":"1-Phenylbiguanide [ C8 H11 N5, overall=13.08, db=13.08, CAS ID=102-02-3, METLIN ID=44226 ]","CAS Number":"102-02-3","ChEBI ID":"","Compound Name":"1-Phenylbiguanide +6.426","Ionization mode":"+","Mass":"177.103","Retention Time":"6.426","Score":"13.08","KEGG ID":"","MS1 Composite Spectrum":"(200.0926, 4376.78)(201.1028, 1328.07)(178.1093, 1290.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Pyrroline +5.592","Annotations":"1-Pyrroline [ C4 H7 N, overall=24.93, db=24.93, CAS ID=5724-81-2, KEGG ID=C15668, METLIN ID=71009 ]","CAS Number":"5724-81-2","ChEBI ID":"","Compound Name":"1-Pyrroline +5.592","Ionization mode":"+","Mass":"69.0576","Retention Time":"5.592","Score":"24.93","KEGG ID":"C15668","MS1 Composite Spectrum":"(70.0649, 3796.81)(71.0612, 1457.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(1-Aziridinyl)ethanol +5.599","Annotations":"2-(1-Aziridinyl)ethanol [ C4 H9 N O, overall=82.25, db=82.25, CAS ID=1072-52-2, KEGG ID=C19332, METLIN ID=73039 ]","CAS Number":"1072-52-2","ChEBI ID":"","Compound Name":"2-(1-Aziridinyl)ethanol +5.599","Ionization mode":"+","Mass":"87.0685","Retention Time":"5.599","Score":"82.25","KEGG ID":"C19332","MS1 Composite Spectrum":"(88.0757, 90096.52)(89.0789, 7974.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(beta-D-Glucosyl)-sn-glycerol +3.324","Annotations":"2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=47.62, db=47.62, KEGG ID=C11546, METLIN ID=69092 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(beta-D-Glucosyl)-sn-glycerol +3.324","Ionization mode":"+","Mass":"254.1002","Retention Time":"3.324","Score":"47.62","KEGG ID":"C11546","MS1 Composite Spectrum":"(277.0894, 3484.04)(255.1078, 941.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(diethylamino)-4'-hydroxy-Propiophenone","Annotations":"2-(diethylamino)-4'-hydroxy-Propiophenone [ C13 H19 N O2, overall=71.07, db=71.07, CAS ID=18259-39-7, METLIN ID=2020 ]","CAS Number":"18259-39-7","ChEBI ID":"","Compound Name":"2-(diethylamino)-4'-hydroxy-Propiophenone","Ionization mode":"+","Mass":"243.1221","Retention Time":"6.281","Score":"71.07","KEGG ID":"","MS1 Composite Spectrum":"(244.1294, 3198.73)(245.1351, 619.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,5-Trimethacarb +6.914","Annotations":"2,3,5-Trimethacarb [ C11 H15 N O2, overall=84.13, db=84.13, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ]","CAS Number":"2655-15-4","ChEBI ID":"","Compound Name":"2,3,5-Trimethacarb +6.914","Ionization mode":"+","Mass":"193.1106","Retention Time":"6.914","Score":"84.13","KEGG ID":"C18957","MS1 Composite Spectrum":"(194.1179, 89735.14)(195.1212, 13949.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dihydroxynaphthalene +1.494","Annotations":"2,3-Dihydroxynaphthalene [ C10 H8 O2, overall=44.07, db=44.07, CAS ID=92-44-4, KEGG ID=C16213, METLIN ID=71154 ]","CAS Number":"92-44-4","ChEBI ID":"","Compound Name":"2,3-Dihydroxynaphthalene +1.494","Ionization mode":"+","Mass":"177.0794","Retention Time":"1.494","Score":"44.07","KEGG ID":"C16213","MS1 Composite Spectrum":"(178.0867, 3200.04)(179.093, 1048.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Diketo-13,14-dihydro-PGF1a","Annotations":"2,3-Diketo-13,14-dihydro-PGF1a [ C20 H30 O6, overall=72.63, db=72.63, CAS ID=, METLIN ID=2559 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Diketo-13,14-dihydro-PGF1a","Ionization mode":"+","Mass":"366.204","Retention Time":"1.413","Score":"72.63","KEGG ID":"","MS1 Composite Spectrum":"(367.2113, 2871.63)(368.2122, 767.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 +1.07","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=84.19, db=84.19, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 +1.07","Ionization mode":"+","Mass":"344.2204","Retention Time":"1.07","Score":"84.19","KEGG ID":"","MS1 Composite Spectrum":"(345.2283, 2146.78)(362.2541, 9386.45)(363.2574, 2590.91)(364.2547, 725.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4,7-tridecatrienal +1.107","Annotations":"2,4,7-tridecatrienal [ C13 H20 O, overall=16.75, db=16.75, Lipid ID=LMFA06000076, METLIN ID=75353 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,7-tridecatrienal +1.107","Ionization mode":"+","Mass":"192.1523","Retention Time":"1.107","Score":"16.75","KEGG ID":"","MS1 Composite Spectrum":"(193.1583, 884.26)(402.3398, 1509.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000076"},{"Metabolite":"2,4,7-tridecatrienal +1.464","Annotations":"2,4,7-tridecatrienal [ C13 H20 O, overall=43.59, db=43.59, Lipid ID=LMFA06000076, METLIN ID=75353 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,7-tridecatrienal +1.464","Ionization mode":"+","Mass":"209.1777","Retention Time":"1.464","Score":"43.59","KEGG ID":"","MS1 Composite Spectrum":"(210.185, 4120.39)(211.1815, 1151.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000076"},{"Metabolite":"2,4-heptadienal","Annotations":"2,4-heptadienal [ C7 H10 O, overall=47.54, db=47.54, Lipid ID=LMFA06000024, METLIN ID=75306 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-heptadienal","Ionization mode":"+","Mass":"110.073","Retention Time":"1.128","Score":"47.54","KEGG ID":"","MS1 Composite Spectrum":"(111.0797, 1622.69)(128.1071, 2030.01)(221.1532, 1212.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000024"},{"Metabolite":"2,4-octadienal","Annotations":"2,4-octadienal [ C8 H12 O, overall=44.59, db=44.59, Lipid ID=LMFA06000034, METLIN ID=36554 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-octadienal","Ionization mode":"+","Mass":"124.0884","Retention Time":"1.185","Score":"44.59","KEGG ID":"","MS1 Composite Spectrum":"(125.0954, 1547.03)(249.1846, 1122.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000034"},{"Metabolite":"2,5-undecadienal","Annotations":"2,5-undecadienal [ C11 H18 O, overall=52.56, db=52.56, METLIN ID=36588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,5-undecadienal","Ionization mode":"+","Mass":"188.1176","Retention Time":"7.075","Score":"52.56","KEGG ID":"","MS1 Composite Spectrum":"(189.1249, 2043.07)(190.1302, 1096.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,5-undecadienal +6.441","Annotations":"2,5-undecadienal [ C11 H18 O, overall=50.74, db=50.74, METLIN ID=36588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,5-undecadienal +6.441","Ionization mode":"+","Mass":"188.1168","Retention Time":"6.441","Score":"50.74","KEGG ID":"","MS1 Composite Spectrum":"(189.124, 2326.21)(190.134, 684.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Diamino-4-nitrotoluene +4.256","Annotations":"2,6-Diamino-4-nitrotoluene [ C7 H9 N3 O2, overall=67.64, db=67.64, 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 +4.256","Ionization mode":"+","Mass":"184.0962","Retention Time":"4.256","Score":"67.64","KEGG ID":"C16397","MS1 Composite Spectrum":"(185.1034, 4683.12)(186.1069, 878.99)","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=54.69, db=54.69, 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":"2.294","Score":"54.69","KEGG ID":"C10787","MS1 Composite Spectrum":"(155.0711, 3065.36)(156.075, 905.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"208.1105@1.113","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"208.1105@1.113","Ionization mode":"+","Mass":"208.1105","Retention Time":"1.113","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(209.1177, 2155.08)(210.125, 1107.13)(211.1108, 6781.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"20-HETE-d6","Annotations":"20-HETE-d6 [ C20 H26 D6 O3, overall=34.35, db=34.35, Lipid ID=LMFA03060082, METLIN ID=36334 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20-HETE-d6","Ionization mode":"+","Mass":"326.2721","Retention Time":"1.115","Score":"34.35","KEGG ID":"","MS1 Composite Spectrum":"(327.2807, 872.75)(653.5507, 2334.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 D6 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA03060082"},{"Metabolite":"215.0997@2.766","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"215.0997@2.766","Ionization mode":"+","Mass":"215.0997","Retention Time":"2.766","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(216.107, 4629.06)(217.1072, 1073.4)(218.1035, 1532.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"231.1485@6.602","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"231.1485@6.602","Ionization mode":"+","Mass":"231.1485","Retention Time":"6.602","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(232.1557, 2421.99)(233.166, 888.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"235.1428@6.762","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"235.1428@6.762","Ionization mode":"+","Mass":"235.1428","Retention Time":"6.762","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(236.1501, 2249.5)(237.1636, 908.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"238.1474@1.508","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"238.1474@1.508","Ionization mode":"+","Mass":"238.1474","Retention Time":"1.508","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(239.1547, 2424.25)(240.1562, 973.44)(241.1432, 1210.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol","Annotations":"24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol [ C27 H42 F2 O3, overall=75.75, db=75.75, Lipid ID=LMST03020145, METLIN ID=42084 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol","Ionization mode":"+","Mass":"474.2915","Retention Time":"6.403","Score":"75.75","KEGG ID":"","MS1 Composite Spectrum":"(475.2987, 7511.18)(476.3036, 1724.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 F2 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST03020145"},{"Metabolite":"244.2129@1.273","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"244.2129@1.273","Ionization mode":"+","Mass":"244.2129","Retention Time":"1.273","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(245.2202, 2708.01)(246.2171, 1043.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"247.1517@1.14","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"247.1517@1.14","Ionization mode":"+","Mass":"247.1517","Retention Time":"1.14","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(248.159, 1997.18)(249.1543, 965.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide +1.102","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=72.11, db=72.11, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide +1.102","Ionization mode":"+","Mass":"513.3668","Retention Time":"1.102","Score":"72.11","KEGG ID":"C19874","MS1 Composite Spectrum":"(514.3741, 2740.55)(515.3784, 1022.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide +1.263","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=59.39, db=59.39, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide +1.263","Ionization mode":"+","Mass":"518.3217","Retention Time":"1.263","Score":"59.39","KEGG ID":"C19874","MS1 Composite Spectrum":"(519.329, 1589.71)(520.3323, 1130.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"271.2262@6.196","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"271.2262@6.196","Ionization mode":"+","Mass":"271.2262","Retention Time":"6.196","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(272.2335, 1892.68)(273.2344, 700.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +1.2","Annotations":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, overall=43.46, db=43.46, Lipid ID=LMST01010213, METLIN ID=57654 ]","CAS Number":"","ChEBI ID":"","Compound Name":"27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +1.2","Ionization mode":"+","Mass":"230.1577","Retention Time":"1.2","Score":"43.46","KEGG ID":"","MS1 Composite Spectrum":"(231.1653, 1015.78)(461.3224, 1214.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H46 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST01010213"},{"Metabolite":"27-Norcholestanehexol +1.256","Annotations":"27-Norcholestanehexol [ C26 H46 O6, overall=38.15, db=38.15, Lipid ID=LMST04020029, METLIN ID=57911 ]","CAS Number":"","ChEBI ID":"","Compound Name":"27-Norcholestanehexol +1.256","Ionization mode":"+","Mass":"454.3309","Retention Time":"1.256","Score":"38.15","KEGG ID":"","MS1 Composite Spectrum":"(477.3208, 2389.48)(455.3364, 1394.07)(456.3304, 1187.24)(457.3456, 938.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H46 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST04020029"},{"Metabolite":"283.324@4.275","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"283.324@4.275","Ionization mode":"+","Mass":"283.324","Retention Time":"4.275","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(284.3313, 2067.88)(285.3352, 978.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"289.1706@1.564","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"289.1706@1.564","Ionization mode":"+","Mass":"289.1706","Retention Time":"1.564","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(290.1779, 2858.5)(291.1892, 1213.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"289.1889@1.64","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"289.1889@1.64","Ionization mode":"+","Mass":"289.1889","Retention Time":"1.64","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(290.1961, 2457.41)(291.1987, 1073.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol","Annotations":"2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol [ C35 H54 O9, overall=49.51, db=49.51, Lipid ID=LMST01010312, METLIN ID=83913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol","Ionization mode":"+","Mass":"635.4077","Retention Time":"4.396","Score":"49.51","KEGG ID":"","MS1 Composite Spectrum":"(636.4149, 1883.75)(637.419, 705.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H54 O9","Frequency":"1","HMP ID":"","LMP ID":"LMST01010312"},{"Metabolite":"2alpha-Methylpregn-4-ene-3,20-dione","Annotations":"2alpha-Methylpregn-4-ene-3,20-dione [ C22 H32 O2, overall=46.03, db=46.03, CAS ID=2636-91-1, KEGG ID=C15116, METLIN ID=70608 ]","CAS Number":"2636-91-1","ChEBI ID":"","Compound Name":"2alpha-Methylpregn-4-ene-3,20-dione","Ionization mode":"+","Mass":"164.1196","Retention Time":"1.111","Score":"46.03","KEGG ID":"C15116","MS1 Composite Spectrum":"(165.1264, 601.7)(329.2468, 1285.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 O2","Frequency":"1","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=55.98, db=55.98, 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":"191.0801","Retention Time":"6.06","Score":"55.98","KEGG ID":"C16850","MS1 Composite Spectrum":"(214.0706, 968.53)(192.0872, 4031.98)(193.0926, 786.43)(194.0836, 774.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3-methyl-1-butanol +5.621","Annotations":"2-Amino-3-methyl-1-butanol [ C5 H13 N O, overall=74.69, db=74.69, CAS ID=473-75-6, METLIN ID=44703 ]","CAS Number":"473-75-6","ChEBI ID":"","Compound Name":"2-Amino-3-methyl-1-butanol +5.621","Ionization mode":"+","Mass":"103.0993","Retention Time":"5.621","Score":"74.69","KEGG ID":"","MS1 Composite Spectrum":"(104.1066, 6876.01)(105.1103, 849.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4-cyano-butanoic acid","Annotations":"2-amino-4-cyano-butanoic acid [ C5 H8 N2 O2, overall=39.38, db=39.38, KEGG ID=C05717, METLIN ID=35948 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-4-cyano-butanoic acid","Ionization mode":"+","Mass":"128.0591","Retention Time":"2.709","Score":"39.38","KEGG ID":"C05717","MS1 Composite Spectrum":"(129.0664, 5254.72)(130.0613, 1714.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=57.99, db=57.99, 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":"182.1061","Retention Time":"6.659","Score":"57.99","KEGG ID":"","MS1 Composite Spectrum":"(183.1134, 3746.02)(184.1148, 989.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone +2.133","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=64.56, db=64.56, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone +2.133","Ionization mode":"+","Mass":"182.106","Retention Time":"2.133","Score":"64.56","KEGG ID":"","MS1 Composite Spectrum":"(183.1132, 6180.55)(184.116, 1451.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +7.869","Annotations":"2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate [ C9 H16 N5 O15 P3, overall=24.89, db=24.89, 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 +7.869","Ionization mode":"+","Mass":"526.9889","Retention Time":"7.869","Score":"24.89","KEGG ID":"","MS1 Composite Spectrum":"(527.9962, 2203.77)(529.0028, 962.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N5 O15 P3","Frequency":"1","HMP ID":"HMDB01073","LMP ID":""},{"Metabolite":"2-amino-tetradecanoic acid","Annotations":"2-amino-tetradecanoic acid [ C14 H29 N O2, overall=42.89, db=42.89, Lipid ID=LMFA01100007, METLIN ID=74860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-tetradecanoic acid","Ionization mode":"+","Mass":"243.219","Retention Time":"1.094","Score":"42.89","KEGG ID":"","MS1 Composite Spectrum":"(244.2263, 2280.76)(245.2264, 817.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01100007"},{"Metabolite":"2-amino-tetradecanoic acid +4.135","Annotations":"2-amino-tetradecanoic acid [ C14 H29 N O2, overall=46.10, db=46.10, Lipid ID=LMFA01100007, METLIN ID=74860 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-amino-tetradecanoic acid +4.135","Ionization mode":"+","Mass":"243.2209","Retention Time":"4.135","Score":"46.1","KEGG ID":"","MS1 Composite Spectrum":"(266.212, 1449.89)(244.2265, 1762.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01100007"},{"Metabolite":"2-Benzimidazolylguanidine +7.707","Annotations":"2-Benzimidazolylguanidine [ C8 H9 N5, overall=34.02, db=34.02, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ]","CAS Number":"5418-95-1","ChEBI ID":"","Compound Name":"2-Benzimidazolylguanidine +7.707","Ionization mode":"+","Mass":"175.0878","Retention Time":"7.707","Score":"34.02","KEGG ID":"C10898","MS1 Composite Spectrum":"(198.0792, 771.93)(176.0948, 6611.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Chloro-1,4-naphthoquinone","Annotations":"2-Chloro-1,4-naphthoquinone [ C10 H5 Cl O2, overall=57.08, db=57.08, CAS ID=1010-60-2, KEGG ID=C03753, METLIN ID=66036 ]","CAS Number":"1010-60-2","ChEBI ID":"","Compound Name":"2-Chloro-1,4-naphthoquinone","Ionization mode":"+","Mass":"213.9801","Retention Time":"13.421","Score":"57.08","KEGG ID":"C03753","MS1 Composite Spectrum":"(214.9873, 3973.22)(215.9915, 1515.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H5 Cl O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=40.20, db=40.20, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate","Ionization mode":"+","Mass":"162.0549","Retention Time":"6.165","Score":"40.2","KEGG ID":"C03979","MS1 Composite Spectrum":"(163.0622, 3065.27)(164.0658, 814.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"1","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=50.67, db=50.67, KEGG ID=C12067, METLIN ID=69286 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Deoxy-2-dimethylamino-alpha-D-Glucose","Ionization mode":"+","Mass":"207.1112","Retention Time":"6.314","Score":"50.67","KEGG ID":"C12067","MS1 Composite Spectrum":"(208.1185, 3066.0)(209.1242, 752.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Ethyl-2-methyl-3-hydroxysuccinimide +2.755","Annotations":"2-Ethyl-2-methyl-3-hydroxysuccinimide [ C7 H11 N O3, overall=52.88, db=52.88, CAS ID=51822-59-4, METLIN ID=2596 ]","CAS Number":"51822-59-4","ChEBI ID":"","Compound Name":"2-Ethyl-2-methyl-3-hydroxysuccinimide +2.755","Ionization mode":"+","Mass":"157.0744","Retention Time":"2.755","Score":"52.88","KEGG ID":"","MS1 Composite Spectrum":"(158.0817, 2882.1)(159.0819, 721.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","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=58.89, db=58.89, 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":"326.1182","Retention Time":"5.571","Score":"58.89","KEGG ID":"","MS1 Composite Spectrum":"(327.1254, 2563.28)(328.1289, 793.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.398","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=73.64, db=73.64, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.398","Ionization mode":"+","Mass":"388.1156","Retention Time":"2.398","Score":"73.64","KEGG ID":"","MS1 Composite Spectrum":"(389.1224, 840.43)(406.1495, 2324.94)(407.152, 686.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-hydroxy-4- (methylthio) butyric acid +3.388","Annotations":"2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=77.14, db=77.14, CAS ID=4857-44-7, METLIN ID=44706 ]","CAS Number":"4857-44-7","ChEBI ID":"","Compound Name":"2-hydroxy-4- (methylthio) butyric acid +3.388","Ionization mode":"+","Mass":"150.0355","Retention Time":"3.388","Score":"77.14","KEGG ID":"","MS1 Composite Spectrum":"(151.0428, 12355.83)(152.0451, 853.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Imino-4-methylpiperidine +4.792","Annotations":"2-Imino-4-methylpiperidine [ C6 H12 N2, overall=47.41, db=47.41, CAS ID=165383-72-2, METLIN ID=64866 ]","CAS Number":"165383-72-2","ChEBI ID":"","Compound Name":"2-Imino-4-methylpiperidine +4.792","Ionization mode":"+","Mass":"112.1005","Retention Time":"4.792","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(135.0904, 1106.55)(113.1075, 2977.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid","Annotations":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid [ C8 H10 N2 O2, overall=55.11, db=55.11, METLIN ID=45030 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-3-Pyrimidin-2-yl-Propionic Acid","Ionization mode":"+","Mass":"166.0746","Retention Time":"6.64","Score":"55.11","KEGG ID":"","MS1 Composite Spectrum":"(167.0821, 4919.92)(168.0801, 1097.21)(184.1062, 980.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methylbutanal oxime","Annotations":"2-methylbutanal oxime [ C5 H11 N O, overall=47.44, db=47.44, KEGG ID=C19491, METLIN ID=73185 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylbutanal oxime","Ionization mode":"+","Mass":"101.0841","Retention Time":"9.06","Score":"47.44","KEGG ID":"C19491","MS1 Composite Spectrum":"(102.0915, 1638.29)(203.1752, 1279.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-tridecanedioic acid +1.652","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=60.00, db=60.00, Lipid ID=LMFA01170015, METLIN ID=74906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid +1.652","Ionization mode":"+","Mass":"258.1836","Retention Time":"1.652","Score":"60","KEGG ID":"","MS1 Composite Spectrum":"(259.1909, 3056.95)(260.1951, 970.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170015"},{"Metabolite":"2-Oxo-6-methylthiohexanoic acid","Annotations":"2-Oxo-6-methylthiohexanoic acid [ C7 H12 O3 S, overall=86.71, db=86.71, CAS ID=, KEGG ID=C17216, METLIN ID=64495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxo-6-methylthiohexanoic acid","Ionization mode":"+","Mass":"176.0496","Retention Time":"8.613","Score":"86.71","KEGG ID":"C17216","MS1 Composite Spectrum":"(177.0569, 8762.53)(178.0604, 749.36)(179.0526, 785.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-docosanoic acid +4.595","Annotations":"2-oxo-docosanoic acid [ C22 H42 O3, overall=81.63, db=81.63, METLIN ID=35830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-docosanoic acid +4.595","Ionization mode":"+","Mass":"371.3394","Retention Time":"4.595","Score":"81.63","KEGG ID":"","MS1 Composite Spectrum":"(372.3467, 2480.82)(373.3499, 673.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-dodecanoic acid +1.218","Annotations":"2-oxo-dodecanoic acid [ C12 H22 O3, overall=47.54, db=47.54, METLIN ID=35780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-dodecanoic acid +1.218","Ionization mode":"+","Mass":"214.1573","Retention Time":"1.218","Score":"47.54","KEGG ID":"","MS1 Composite Spectrum":"(451.3049, 912.5)(215.1643, 1800.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2R-aminoheptanoic acid +1.449","Annotations":"2R-aminoheptanoic acid [ C7 H15 N O2, overall=83.49, db=83.49, METLIN ID=35932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2R-aminoheptanoic acid +1.449","Ionization mode":"+","Mass":"145.1102","Retention Time":"1.449","Score":"83.49","KEGG ID":"","MS1 Composite Spectrum":"(146.1175, 6832.09)(147.1195, 698.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Succinylbenzoate","Annotations":"2-Succinylbenzoate [ C11 H10 O5, overall=51.49, db=51.49, CAS ID=, KEGG ID=C02730, METLIN ID=63982 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Succinylbenzoate","Ionization mode":"+","Mass":"239.0799","Retention Time":"1.561","Score":"51.49","KEGG ID":"C02730","MS1 Composite Spectrum":"(240.0872, 4833.64)(241.098, 988.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(6'-Methylthio)hexylmalic acid +1.595","Annotations":"3-(6'-Methylthio)hexylmalic acid [ C11 H20 O5 S, overall=56.60, db=56.60, CAS ID=, KEGG ID=C17227, METLIN ID=64506 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(6'-Methylthio)hexylmalic acid +1.595","Ionization mode":"+","Mass":"281.1278","Retention Time":"1.595","Score":"56.6","KEGG ID":"C17227","MS1 Composite Spectrum":"(282.1351, 3286.62)(283.1475, 747.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,3-Difluoro-5alpha-androstan-17beta-yl acetate","Annotations":"3,3-Difluoro-5alpha-androstan-17beta-yl acetate [ C21 H32 F2 O2, overall=54.25, db=54.25, CAS ID=1827-75-4, KEGG ID=C14477, METLIN ID=70090 ]","CAS Number":"1827-75-4","ChEBI ID":"","Compound Name":"3,3-Difluoro-5alpha-androstan-17beta-yl acetate","Ionization mode":"+","Mass":"354.2373","Retention Time":"1.337","Score":"54.25","KEGG ID":"C14477","MS1 Composite Spectrum":"(355.2453, 1521.34)(356.2495, 861.41)(372.2691, 804.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 F2 O2","Frequency":"1","HMP ID":"","LMP 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1547.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.527","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=77.58, db=77.58, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.527","Ionization mode":"+","Mass":"390.2767","Retention Time":"1.527","Score":"77.58","KEGG ID":"C11637","MS1 Composite Spectrum":"(391.284, 6308.92)(392.289, 1926.98)(393.2956, 776.46)(781.5607, 2008.24)(782.5637, 1470.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +1.326","Annotations":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=72.61, db=72.61, METLIN ID=43065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +1.326","Ionization mode":"+","Mass":"448.3176","Retention Time":"1.326","Score":"72.61","KEGG ID":"","MS1 Composite Spectrum":"(449.3205, 1343.53)(466.3519, 8165.76)(467.3548, 2956.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +1.187","Annotations":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=44.09, db=44.09, METLIN ID=42711 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +1.187","Ionization mode":"+","Mass":"424.2828","Retention Time":"1.187","Score":"44.09","KEGG ID":"","MS1 Composite Spectrum":"(425.2901, 2117.9)(426.2982, 1045.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid 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1844.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.518","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=39.22, db=39.22, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.518","Ionization mode":"+","Mass":"428.2548","Retention Time":"1.518","Score":"39.22","KEGG ID":"","MS1 Composite Spectrum":"(429.2621, 1966.34)(430.2703, 922.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.239","Annotations":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=36.49, db=36.49, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.239","Ionization mode":"+","Mass":"388.2608","Retention Time":"1.239","Score":"36.49","KEGG ID":"","MS1 Composite Spectrum":"(389.2681, 3170.99)(390.282, 1426.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"1","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=75.93, db=75.93, METLIN ID=42791 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chol-7-en-24-oic Acid","Ionization mode":"+","Mass":"396.2648","Retention Time":"1.049","Score":"75.93","KEGG ID":"","MS1 Composite Spectrum":"(397.2721, 3536.78)(398.2761, 1108.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.246","Annotations":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=64.96, db=64.96, METLIN ID=42909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.246","Ionization mode":"+","Mass":"186.1334","Retention Time":"1.246","Score":"64.96","KEGG ID":"","MS1 Composite Spectrum":"(187.1401, 990.64)(373.2746, 4497.98)(374.2804, 1501.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"302.1273@1.577","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"302.1273@1.577","Ionization mode":"+","Mass":"302.1273","Retention Time":"1.577","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(303.1346, 2914.87)(304.1279, 994.46)(305.1198, 2867.37)(306.1255, 436.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"311.3548@4.219","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"311.3548@4.219","Ionization mode":"+","Mass":"311.3548","Retention Time":"4.219","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(312.3621, 2001.63)(313.3655, 1042.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"329.2542@1.082","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"329.2542@1.082","Ionization mode":"+","Mass":"329.2542","Retention Time":"1.082","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(330.2615, 2629.05)(331.2588, 939.28)(332.2468, 866.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"331.1064@1.439","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"331.1064@1.439","Ionization mode":"+","Mass":"331.1064","Retention Time":"1.439","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(332.1137, 2084.79)(333.1292, 1135.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"331.9547@1.22","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"331.9547@1.22","Ionization mode":"+","Mass":"331.9547","Retention 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Name":"336.877@2.163","Ionization mode":"+","Mass":"336.877","Retention Time":"2.163","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(337.8843, 1579.04)(338.8844, 503.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"343.2212@1.071","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"343.2212@1.071","Ionization mode":"+","Mass":"343.2212","Retention Time":"1.071","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(344.2285, 1488.13)(345.2351, 781.78)(346.225, 1233.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"360.2317@1.232","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"360.2317@1.232","Ionization mode":"+","Mass":"360.2317","Retention Time":"1.232","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(361.239, 2173.44)(362.2529, 1214.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"363.1699@1.264","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"363.1699@1.264","Ionization mode":"+","Mass":"363.1699","Retention Time":"1.264","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(364.1772, 2017.94)(365.1888, 968.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"384.3714@5.067","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"384.3714@5.067","Ionization mode":"+","Mass":"384.3714","Retention Time":"5.067","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(385.3787, 2174.84)(386.382, 1443.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"385.3271@1.091","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"385.3271@1.091","Ionization mode":"+","Mass":"385.3271","Retention Time":"1.091","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(386.3344, 1980.29)(387.3318, 1771.1)(388.3398, 1481.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide +6.516","Annotations":"3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide [ C27 H44 O8, overall=67.57, db=67.57, 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 +6.516","Ionization mode":"+","Mass":"496.3043","Retention Time":"6.516","Score":"67.57","KEGG ID":"C03033","MS1 Composite Spectrum":"(497.3115, 9514.8)(498.3163, 1818.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O8","Frequency":"1","HMP ID":"HMDB10352","LMP ID":""},{"Metabolite":"3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid +1.339","Annotations":"3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid [ C26 H42 O5, overall=42.00, db=42.00, Lipid ID=LMST04030199, METLIN ID=84887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid +1.339","Ionization mode":"+","Mass":"434.3024","Retention Time":"1.339","Score":"42","KEGG ID":"","MS1 Composite Spectrum":"(435.3097, 1834.8)(436.3212, 980.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST04030199"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.199","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=73.78, db=73.78, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.199","Ionization mode":"+","Mass":"466.2565","Retention Time":"2.199","Score":"73.78","KEGG ID":"","MS1 Composite Spectrum":"(467.2638, 3208.2)(468.2657, 1038.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3-Amino-4-hydroxybenzoic acid","Annotations":"3-Amino-4-hydroxybenzoic acid [ C7 H7 N O3, overall=60.90, db=60.90, CAS ID=1571-72-8, KEGG ID=C12115, METLIN ID=69314 ]","CAS Number":"1571-72-8","ChEBI ID":"","Compound Name":"3-Amino-4-hydroxybenzoic acid","Ionization mode":"+","Mass":"153.0425","Retention Time":"7.066","Score":"60.9","KEGG ID":"C12115","MS1 Composite Spectrum":"(154.0497, 4629.78)(155.0535, 1100.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Aminoquinoline","Annotations":"3-Aminoquinoline [ C9 H8 N2, overall=54.60, db=54.60, CAS ID=580-17-6, METLIN ID=4108 ]","CAS Number":"580-17-6","ChEBI ID":"","Compound Name":"3-Aminoquinoline","Ionization mode":"+","Mass":"166.0502","Retention Time":"1.985","Score":"54.6","KEGG ID":"","MS1 Composite Spectrum":"(167.0575, 2627.89)(168.0661, 599.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3beta-Acetoxy-4-oplopanone","Annotations":"3beta-Acetoxy-4-oplopanone [ C17 H28 O4, overall=67.56, db=67.56, METLIN ID=53436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3beta-Acetoxy-4-oplopanone","Ionization mode":"+","Mass":"296.1989","Retention Time":"1.181","Score":"67.56","KEGG ID":"","MS1 Composite Spectrum":"(319.1881, 4103.5)(320.1911, 1267.67)(297.2065, 1193.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Buten-1-amine +5.163","Annotations":"3-Buten-1-amine [ C4 H9 N, overall=71.75, db=71.75, KEGG ID=C12244, METLIN ID=69390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Buten-1-amine +5.163","Ionization mode":"+","Mass":"71.0732","Retention Time":"5.163","Score":"71.75","KEGG ID":"C12244","MS1 Composite Spectrum":"(72.0805, 7134.56)(73.0839, 893.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Epimacronine","Annotations":"3-Epimacronine [ C18 H19 N O5, overall=71.43, db=71.43, KEGG ID=C12178, METLIN ID=69345 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Epimacronine","Ionization mode":"+","Mass":"329.1266","Retention Time":"4.153","Score":"71.43","KEGG ID":"C12178","MS1 Composite Spectrum":"(330.1339, 2686.65)(331.1359, 770.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxy-1-indanone +1.078","Annotations":"3-Hydroxy-1-indanone [ C9 H8 O2, overall=71.68, db=71.68, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ]","CAS Number":"26976-59-0","ChEBI ID":"","Compound Name":"3-Hydroxy-1-indanone +1.078","Ionization mode":"+","Mass":"148.0526","Retention Time":"1.078","Score":"71.68","KEGG ID":"C07720","MS1 Composite Spectrum":"(149.06, 6891.44)(150.0624, 1226.75)(166.0854, 1222.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-dodecanedioic acid +1.497","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=43.20, db=43.20, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid +1.497","Ionization mode":"+","Mass":"246.1488","Retention Time":"1.497","Score":"43.2","KEGG ID":"","MS1 Composite Spectrum":"(269.137, 1246.93)(247.1578, 1105.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-Hydroxyisovalerylcarnitine +1.212","Annotations":"3-Hydroxyisovalerylcarnitine [ C12 H24 N O5, overall=28.31, db=28.31, CAS ID=, METLIN ID=6505, HMP ID=HMDB02138 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxyisovalerylcarnitine +1.212","Ionization mode":"+","Mass":"244.1337","Retention Time":"1.212","Score":"28.31","KEGG ID":"","MS1 Composite Spectrum":"(245.1412, 1311.31)(262.1674, 1332.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N O5","Frequency":"1","HMP ID":"HMDB02138","LMP ID":""},{"Metabolite":"3-Methoxyestra-1,3,5(10),16-tetraene +1.501","Annotations":"3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=79.55, db=79.55, KEGG ID=C15107, METLIN ID=70600 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Methoxyestra-1,3,5(10),16-tetraene +1.501","Ionization mode":"+","Mass":"290.1636","Retention Time":"1.501","Score":"79.55","KEGG ID":"C15107","MS1 Composite Spectrum":"(291.1709, 7726.5)(292.1739, 1817.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol","Annotations":"3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol [ C21 H30 O, overall=63.40, db=63.40, KEGG ID=C15117, METLIN ID=70609 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol","Ionization mode":"+","Mass":"320.2108","Retention Time":"1.337","Score":"63.4","KEGG ID":"C15117","MS1 Composite Spectrum":"(321.2181, 2327.47)(322.2289, 712.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methylbutanamine +4.68","Annotations":"3-Methylbutanamine [ C5 H13 N, overall=59.49, db=59.49, CAS ID=107-85-7, KEGG ID=C02640, METLIN ID=65805 ]","CAS Number":"107-85-7","ChEBI ID":"","Compound Name":"3-Methylbutanamine +4.68","Ionization mode":"+","Mass":"87.1047","Retention Time":"4.68","Score":"59.49","KEGG ID":"C02640","MS1 Composite Spectrum":"(88.1119, 4486.61)(89.1153, 1189.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methyluridine","Annotations":"3-Methyluridine [ C10 H14 N2 O6, overall=52.94, db=52.94, 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":"258.0864","Retention Time":"3.147","Score":"52.94","KEGG ID":"","MS1 Composite Spectrum":"(259.0937, 1548.94)(260.0946, 537.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O6","Frequency":"1","HMP ID":"HMDB04813","LMP ID":""},{"Metabolite":"3-O-Methylisoetharine","Annotations":"3-O-Methylisoetharine [ C14 H23 N O3, overall=50.01, db=50.01, CAS ID=32459-44-2, METLIN ID=845 ]","CAS Number":"32459-44-2","ChEBI ID":"","Compound Name":"3-O-Methylisoetharine","Ionization mode":"+","Mass":"275.1478","Retention Time":"6.066","Score":"50.01","KEGG ID":"","MS1 Composite Spectrum":"(276.1551, 2289.27)(277.1674, 843.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-O-Methylrimiterol +6.508","Annotations":"3-O-Methylrimiterol [ C13 H19 N O3, overall=71.49, db=71.49, CAS ID=32459-45-3, METLIN ID=2336 ]","CAS Number":"32459-45-3","ChEBI ID":"","Compound Name":"3-O-Methylrimiterol +6.508","Ionization mode":"+","Mass":"259.1176","Retention Time":"6.508","Score":"71.49","KEGG ID":"","MS1 Composite Spectrum":"(260.1249, 5380.37)(261.1289, 1229.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxohexacosanoic acid","Annotations":"3-oxohexacosanoic acid [ C26 H50 O3, overall=58.11, db=58.11, Lipid ID=LMFA01060181, METLIN ID=45864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxohexacosanoic acid","Ionization mode":"+","Mass":"410.3753","Retention Time":"1.118","Score":"58.11","KEGG ID":"","MS1 Composite Spectrum":"(411.3826, 2086.39)(412.3858, 1343.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H50 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060181"},{"Metabolite":"3-oxo-nonanoic acid +6.269","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=71.90, db=71.90, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid +6.269","Ionization mode":"+","Mass":"189.1369","Retention Time":"6.269","Score":"71.9","KEGG ID":"","MS1 Composite Spectrum":"(190.1442, 8975.27)(191.1478, 1661.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3R-hydroxy-tetradecanoic acid +1.247","Annotations":"3R-hydroxy-tetradecanoic acid [ C14 H28 O3, overall=58.13, db=58.13, METLIN ID=35675 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3R-hydroxy-tetradecanoic acid +1.247","Ionization mode":"+","Mass":"244.2045","Retention Time":"1.247","Score":"58.13","KEGG ID":"","MS1 Composite Spectrum":"(245.2118, 2819.85)(246.2131, 874.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(dimethylamino)cinnamaldehyde","Annotations":"4-(dimethylamino)cinnamaldehyde [ C11 H13 N O, overall=52.98, db=52.98, CAS ID=6203-18-5, METLIN ID=85013 ]","CAS Number":"6203-18-5","ChEBI ID":"","Compound Name":"4-(dimethylamino)cinnamaldehyde","Ionization mode":"+","Mass":"175.1004","Retention Time":"5.083","Score":"52.98","KEGG ID":"","MS1 Composite Spectrum":"(176.1077, 2814.88)(177.1081, 886.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(dimethylamino)cinnamaldehyde +4.675","Annotations":"4-(dimethylamino)cinnamaldehyde [ C11 H13 N O, overall=44.84, db=44.84, CAS ID=6203-18-5, METLIN ID=85013 ]","CAS Number":"6203-18-5","ChEBI ID":"","Compound Name":"4-(dimethylamino)cinnamaldehyde +4.675","Ionization mode":"+","Mass":"175.1008","Retention Time":"4.675","Score":"44.84","KEGG ID":"","MS1 Composite Spectrum":"(176.108, 3665.37)(177.1136, 1030.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(Hydroxylamino)-N,N-dimethylaniline","Annotations":"4-(Hydroxylamino)-N,N-dimethylaniline [ C8 H12 N2 O, overall=58.75, db=58.75, KEGG ID=C19681, METLIN ID=73291 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(Hydroxylamino)-N,N-dimethylaniline","Ionization mode":"+","Mass":"169.1213","Retention Time":"3.439","Score":"58.75","KEGG ID":"C19681","MS1 Composite Spectrum":"(170.1285, 4147.86)(171.1346, 862.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]","Annotations":"4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] [ C30 H30 N2, overall=66.72, db=66.72, KEGG ID=C15021, METLIN ID=70516 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]","Ionization mode":"+","Mass":"435.2665","Retention Time":"1.244","Score":"66.72","KEGG ID":"C15021","MS1 Composite Spectrum":"(436.2738, 2178.06)(437.2771, 1171.51)(438.2841, 862.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H30 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,4'-Sulfonyldiphenol","Annotations":"4,4'-Sulfonyldiphenol [ C12 H10 O4 S, overall=44.00, db=44.00, CAS ID=80-09-1, KEGG ID=C14216, METLIN ID=69883 ]","CAS Number":"80-09-1","ChEBI ID":"","Compound Name":"4,4'-Sulfonyldiphenol","Ionization mode":"+","Mass":"250.0292","Retention Time":"5.412","Score":"44","KEGG ID":"C14216","MS1 Composite Spectrum":"(523.049, 1373.18)(251.0363, 1957.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5'-Dimethylangelicin","Annotations":"4,5'-Dimethylangelicin [ C13 H10 O3, overall=49.61, db=49.61, CAS ID=4063-41-6, KEGG ID=C19405, METLIN ID=73108 ]","CAS Number":"4063-41-6","ChEBI ID":"","Compound Name":"4,5'-Dimethylangelicin","Ionization mode":"+","Mass":"231.0902","Retention Time":"3.577","Score":"49.61","KEGG ID":"C19405","MS1 Composite Spectrum":"(232.0975, 2382.4)(233.0927, 686.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5'-Dimethylangelicin +3.153","Annotations":"4,5'-Dimethylangelicin [ C13 H10 O3, overall=46.38, db=46.38, CAS ID=4063-41-6, KEGG ID=C19405, METLIN ID=73108 ]","CAS Number":"4063-41-6","ChEBI ID":"","Compound Name":"4,5'-Dimethylangelicin +3.153","Ionization mode":"+","Mass":"231.0915","Retention Time":"3.153","Score":"46.38","KEGG ID":"C19405","MS1 Composite Spectrum":"(232.0988, 2818.17)(233.0997, 1149.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,7,10,13,16,19-Docosahexaynoic acid","Annotations":"4,7,10,13,16,19-Docosahexaynoic acid [ C22 H20 O2, overall=63.71, db=63.71, Lipid ID=LMFA01030677, METLIN ID=74278 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7,10,13,16,19-Docosahexaynoic acid","Ionization mode":"+","Mass":"316.146","Retention Time":"1.244","Score":"63.71","KEGG ID":"","MS1 Composite Spectrum":"(317.1533, 2143.55)(318.1677, 545.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030677"},{"Metabolite":"428.2357@1.239","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"428.2357@1.239","Ionization mode":"+","Mass":"428.2357","Retention Time":"1.239","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(429.243, 1511.3)(430.2575, 900.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"428.3081@1.249","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"428.3081@1.249","Ionization mode":"+","Mass":"428.3081","Retention Time":"1.249","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(429.3154, 1171.14)(430.3145, 644.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"432.7326@5.796","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"432.7326@5.796","Ionization mode":"+","Mass":"432.7326","Retention Time":"5.796","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(433.7399, 4140.57)(434.7414, 1067.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"435.2141@1.434","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"435.2141@1.434","Ionization mode":"+","Mass":"435.2141","Retention Time":"1.434","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(436.2213, 1771.02)(437.2352, 996.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"442.7669@5.706","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"442.7669@5.706","Ionization mode":"+","Mass":"442.7669","Retention Time":"5.706","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(443.7742, 4805.8)(444.7792, 827.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"449.3015@1.175","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"449.3015@1.175","Ionization mode":"+","Mass":"449.3015","Retention Time":"1.175","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(450.3088, 1517.17)(451.3088, 907.19)(452.3024, 1149.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"451.3874@1.205","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"451.3874@1.205","Ionization mode":"+","Mass":"451.3874","Retention Time":"1.205","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(452.3946, 1981.78)(453.3942, 1091.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"464.7769@6.265","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"464.7769@6.265","Ionization mode":"+","Mass":"464.7769","Retention Time":"6.265","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(465.7842, 1658.08)(466.7937, 959.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"473.3193@2.757","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"473.3193@2.757","Ionization mode":"+","Mass":"473.3193","Retention Time":"2.757","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(474.3266, 1524.61)(475.3303, 974.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"473.7853@6.099","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"473.7853@6.099","Ionization mode":"+","Mass":"473.7853","Retention Time":"6.099","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(474.7926, 6467.91)(475.7983, 594.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"480.1931@1.396","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"480.1931@1.396","Ionization mode":"+","Mass":"480.1931","Retention Time":"1.396","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(481.2004, 1516.05)(482.2003, 841.57)(483.2113, 1014.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"488.8091@6.25","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"488.8091@6.25","Ionization mode":"+","Mass":"488.8091","Retention Time":"6.25","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(489.8164, 5375.16)(490.8161, 774.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"495.7987@6.232","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"495.7987@6.232","Ionization mode":"+","Mass":"495.7987","Retention Time":"6.232","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(496.8059, 9648.11)(497.8097, 1173.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"495.7988@6.314","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"495.7988@6.314","Ionization mode":"+","Mass":"495.7988","Retention Time":"6.314","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(496.8061, 7787.72)(497.8086, 1155.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"495.7988@6.359","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"495.7988@6.359","Ionization mode":"+","Mass":"495.7988","Retention Time":"6.359","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(496.8061, 5880.41)(497.8099, 1151.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"496.8064@6.499","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"496.8064@6.499","Ionization mode":"+","Mass":"496.8064","Retention Time":"6.499","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(497.8137, 4579.85)(498.8156, 1351.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"497.3777@1.086","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"497.3777@1.086","Ionization mode":"+","Mass":"497.3777","Retention Time":"1.086","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(498.3849, 1617.21)(499.3812, 958.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-2-hydroxylamino-6-nitrotoluene","Annotations":"4-Amino-2-hydroxylamino-6-nitrotoluene [ C7 H9 N3 O3, overall=47.53, db=47.53, KEGG ID=C16403, METLIN ID=71191 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Amino-2-hydroxylamino-6-nitrotoluene","Ionization mode":"+","Mass":"183.0644","Retention 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Number":"3468-18-6","ChEBI ID":"","Compound Name":"4-Aminomethylindole +2.752","Ionization mode":"+","Mass":"167.0592","Retention Time":"2.752","Score":"57.1","KEGG ID":"","MS1 Composite Spectrum":"(168.0665, 3881.09)(169.0707, 914.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Aminomethylindole +6.156","Annotations":"4-Aminomethylindole [ C9 H9 N2, overall=43.87, db=43.87, CAS ID=3468-18-6, METLIN ID=44973 ]","CAS Number":"3468-18-6","ChEBI ID":"","Compound Name":"4-Aminomethylindole +6.156","Ionization mode":"+","Mass":"167.0598","Retention Time":"6.156","Score":"43.87","KEGG ID":"","MS1 Composite Spectrum":"(168.0666, 4043.53)(335.1312, 1273.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-benzenedisulfonamide","Annotations":"4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-benzenedisulfonamide [ C13 H19 Cl N2 O7 S2, overall=51.59, db=51.59, CAS ID=14886-91-0, METLIN ID=1110 ]","CAS Number":"14886-91-0","ChEBI ID":"","Compound Name":"4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-benzenedisulfonamide","Ionization mode":"+","Mass":"414.0317","Retention Time":"1.103","Score":"51.59","KEGG ID":"","MS1 Composite Spectrum":"(415.039, 2815.23)(416.0394, 1253.55)(417.0319, 1410.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2 O7 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4E-Tridecenyl acetate","Annotations":"4E-Tridecenyl acetate [ C15 H28 O2, overall=47.22, db=47.22, Lipid ID=LMFA05000313, METLIN ID=46264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4E-Tridecenyl acetate","Ionization mode":"+","Mass":"240.2089","Retention Time":"1.226","Score":"47.22","KEGG ID":"","MS1 Composite Spectrum":"(241.2159, 2758.55)(258.2447, 1156.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000313"},{"Metabolite":"4-Heptyloxyphenol +1.33","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=46.69, db=46.69, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol +1.33","Ionization mode":"+","Mass":"208.1466","Retention Time":"1.33","Score":"46.69","KEGG ID":"C14236","MS1 Composite Spectrum":"(209.153, 1920.65)(226.1806, 7822.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Heptyloxyphenol +8.057","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=54.98, db=54.98, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol 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ID":"","Compound Name":"4-Hydroxy-2-quinolone +2.329","Ionization mode":"+","Mass":"161.0478","Retention Time":"2.329","Score":"70.64","KEGG ID":"C16716","MS1 Composite Spectrum":"(162.0551, 6151.31)(163.0602, 1029.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone +2.372","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=80.13, db=80.13, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone +2.372","Ionization mode":"+","Mass":"161.0478","Retention Time":"2.372","Score":"80.13","KEGG ID":"C16716","MS1 Composite Spectrum":"(162.0551, 9683.27)(163.0578, 1482.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyfurano[2'',3'':6,7]aurone","Annotations":"4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=82.00, db=82.00, Lipid 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ID":""},{"Metabolite":"4-Naphthalimidobutyric Acid","Annotations":"4-Naphthalimidobutyric Acid [ C16 H13 N O4, overall=84.35, db=84.35, CAS ID=88909-96-0, METLIN ID=43845 ]","CAS Number":"88909-96-0","ChEBI ID":"","Compound Name":"4-Naphthalimidobutyric Acid","Ionization mode":"+","Mass":"283.0853","Retention Time":"1.451","Score":"84.35","KEGG ID":"","MS1 Composite Spectrum":"(284.0965, 1001.03)(301.1188, 10446.35)(302.1212, 2012.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Nitroestrone","Annotations":"4-Nitroestrone [ C18 H21 N O4, overall=70.70, db=70.70, KEGG ID=C15362, METLIN ID=70834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Nitroestrone","Ionization mode":"+","Mass":"315.148","Retention Time":"6.215","Score":"70.7","KEGG ID":"C15362","MS1 Composite Spectrum":"(316.1552, 2806.65)(317.1574, 807.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Nitrotoluene +1.788","Annotations":"4-Nitrotoluene [ C7 H7 N O2, overall=84.90, db=84.90, CAS ID=99-99-0, KEGG ID=C14394, METLIN ID=70025 ]","CAS Number":"99-99-0","ChEBI ID":"","Compound Name":"4-Nitrotoluene +1.788","Ionization mode":"+","Mass":"154.0743","Retention Time":"1.788","Score":"84.9","KEGG ID":"C14394","MS1 Composite Spectrum":"(155.0816, 13899.82)(156.0855, 1356.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-octenal +1.145","Annotations":"4-octenal [ C8 H14 O, overall=47.49, db=47.49, Lipid ID=LMFA06000031, METLIN ID=36551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-octenal +1.145","Ionization mode":"+","Mass":"126.1043","Retention Time":"1.145","Score":"47.49","KEGG ID":"","MS1 Composite Spectrum":"(127.1116, 1497.6)(270.2425, 974.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000031"},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone +2.414","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=57.31, db=57.31, 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 +2.414","Ionization mode":"+","Mass":"163.0639","Retention Time":"2.414","Score":"57.31","KEGG ID":"C19567","MS1 Composite Spectrum":"(164.0712, 3664.21)(165.0735, 1415.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone +3.581","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=54.19, db=54.19, 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 +3.581","Ionization mode":"+","Mass":"163.0637","Retention Time":"3.581","Score":"54.19","KEGG ID":"C19567","MS1 Composite Spectrum":"(164.071, 3994.05)(165.0717, 1085.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-PIOL +7.914","Annotations":"4-PIOL [ C8 H12 N2 O2, overall=71.37, db=71.37, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ]","CAS Number":"132033-91-1","ChEBI ID":"","Compound Name":"4-PIOL +7.914","Ionization mode":"+","Mass":"168.0899","Retention Time":"7.914","Score":"71.37","KEGG ID":"C13710","MS1 Composite Spectrum":"(169.0971, 5535.89)(170.0988, 952.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4S,5S-antillatoxin A","Annotations":"4S,5S-antillatoxin A [ C28 H45 N3 O5, overall=59.96, db=59.96, METLIN ID=65432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4S,5S-antillatoxin A","Ionization mode":"+","Mass":"503.336","Retention Time":"4.187","Score":"59.96","KEGG ID":"","MS1 Composite Spectrum":"(504.3432, 1510.67)(505.3455, 833.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H45 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzyl alcohol","Annotations":"4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=46.68, db=46.68, KEGG ID=C06678, METLIN ID=66489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzyl alcohol","Ionization mode":"+","Mass":"205.0386","Retention Time":"1.604","Score":"46.68","KEGG ID":"C06678","MS1 Composite Spectrum":"(206.0459, 3307.47)(207.0543, 1129.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Vinylcyclohexene +1.104","Annotations":"4-Vinylcyclohexene [ C8 H12, overall=46.64, db=46.64, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ]","CAS Number":"100-40-3","ChEBI ID":"","Compound Name":"4-Vinylcyclohexene +1.104","Ionization mode":"+","Mass":"108.0932","Retention Time":"1.104","Score":"46.64","KEGG ID":"C19310","MS1 Composite Spectrum":"(131.0822, 1169.33)(109.1008, 2618.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5?-Cholane-3?,6?,24-triol","Annotations":"5?-Cholane-3?,6?,24-triol [ C24 H42 O3, overall=36.90, db=36.90, METLIN ID=42890 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cholane-3?,6?,24-triol","Ionization mode":"+","Mass":"378.3153","Retention Time":"1.062","Score":"36.9","KEGG ID":"","MS1 Composite Spectrum":"(401.3064, 718.46)(379.321, 1344.39)(396.3493, 1754.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H42 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5?-Cholestane-3?,7?,25,26-tetrol","Annotations":"5?-Cholestane-3?,7?,25,26-tetrol [ C27 H48 O4, overall=34.86, db=34.86, METLIN ID=43039 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cholestane-3?,7?,25,26-tetrol","Ionization mode":"+","Mass":"453.3801","Retention Time":"1.057","Score":"34.86","KEGG ID":"","MS1 Composite Spectrum":"(454.3874, 1914.46)(455.3857, 895.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5?-Cyprinolsulfate +1.353","Annotations":"5?-Cyprinolsulfate [ C27 H48 O8 S, overall=43.33, db=43.33, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cyprinolsulfate +1.353","Ionization mode":"+","Mass":"532.3069","Retention Time":"1.353","Score":"43.33","KEGG ID":"C05468","MS1 Composite Spectrum":"(533.3142, 1077.78)(534.3119, 884.59)(535.3254, 1419.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O8 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020004"},{"Metabolite":"510.8217@6.364","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"510.8217@6.364","Ionization mode":"+","Mass":"510.8217","Retention Time":"6.364","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(511.8289, 1654.82)(512.8334, 765.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"517.8113@6.493","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"517.8113@6.493","Ionization mode":"+","Mass":"517.8113","Retention Time":"6.493","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(518.8186, 6679.12)(519.8247, 823.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"518.8195@6.624","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"518.8195@6.624","Ionization mode":"+","Mass":"518.8195","Retention Time":"6.624","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(519.8268, 6676.06)(520.8299, 914.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"520.8222@3.571","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"520.8222@3.571","Ionization mode":"+","Mass":"520.8222","Retention 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+4.328","Annotations":"6-bromo-5,9-hexacosadienoic acid [ C26 H47 Br O2, overall=58.19, db=58.19, Lipid ID=LMFA01090016, METLIN ID=74834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-bromo-5,9-hexacosadienoic acid +4.328","Ionization mode":"+","Mass":"470.2776","Retention Time":"4.328","Score":"58.19","KEGG ID":"","MS1 Composite Spectrum":"(471.2849, 1406.65)(472.2894, 880.94)(473.267, 548.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H47 Br O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01090016"},{"Metabolite":"6-Dimethylaminopurine","Annotations":"6-Dimethylaminopurine [ C7 H9 N5, overall=44.51, db=44.51, CAS ID=938-55-6, KEGG ID=, METLIN ID=5460, HMP ID=HMDB00473 ]","CAS Number":"938-55-6","ChEBI ID":"","Compound Name":"6-Dimethylaminopurine","Ionization mode":"+","Mass":"163.0857","Retention Time":"6.073","Score":"44.51","KEGG ID":"","MS1 Composite Spectrum":"(164.093, 2721.99)(165.1006, 773.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 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ID":""},{"Metabolite":"6-Oxocineole +1.415","Annotations":"6-Oxocineole [ C10 H16 O2, overall=43.42, db=43.42, KEGG ID=C00848, METLIN ID=41067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Oxocineole +1.415","Ionization mode":"+","Mass":"168.1151","Retention Time":"1.415","Score":"43.42","KEGG ID":"C00848","MS1 Composite Spectrum":"(169.1232, 1283.44)(337.235, 926.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-piperazin-1-yl-Isoquinoline +8.097","Annotations":"6-piperazin-1-yl-Isoquinoline [ C13 H15 N3, overall=85.78, db=85.78, CAS ID=936643-77-5, METLIN ID=45047 ]","CAS Number":"936643-77-5","ChEBI ID":"","Compound Name":"6-piperazin-1-yl-Isoquinoline +8.097","Ionization mode":"+","Mass":"230.1529","Retention Time":"8.097","Score":"85.78","KEGG ID":"","MS1 Composite Spectrum":"(231.1601, 4748.02)(232.1628, 842.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N3","Frequency":"1","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=55.11, db=55.11, KEGG ID=C19767, METLIN ID=73344 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-(3-Methylbut-2-enyl)-L-tryptophan","Ionization mode":"+","Mass":"294.1336","Retention Time":"2.097","Score":"55.11","KEGG ID":"C19767","MS1 Composite Spectrum":"(295.1409, 3983.27)(296.1419, 1268.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-(3-Methylbut-2-enyl)-L-tryptophan +2.097","Annotations":"7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=40.16, db=40.16, KEGG ID=C19767, METLIN ID=73344 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-(3-Methylbut-2-enyl)-L-tryptophan +2.097","Ionization mode":"+","Mass":"272.1515","Retention Time":"2.097","Score":"40.16","KEGG ID":"C19767","MS1 Composite Spectrum":"(295.1407, 3287.58)(296.1398, 1168.89)(273.1594, 1051.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7,8-Diaminononanoate +6.031","Annotations":"7,8-Diaminononanoate [ C9 H20 N2 O2, overall=82.37, db=82.37, CAS ID=21738-21-6, KEGG ID=C01037, METLIN ID=3324 ]","CAS Number":"21738-21-6","ChEBI ID":"","Compound Name":"7,8-Diaminononanoate +6.031","Ionization mode":"+","Mass":"188.1525","Retention Time":"6.031","Score":"82.37","KEGG ID":"C01037","MS1 Composite Spectrum":"(189.1597, 6688.32)(190.1622, 988.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"702.2072@1.026","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"702.2072@1.026","Ionization mode":"+","Mass":"702.2072","Retention Time":"1.026","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(703.2145, 68262.63)(704.2127, 55803.84)(705.2124, 25620.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"723.7718@9.054","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"723.7718@9.054","Ionization mode":"+","Mass":"723.7718","Retention Time":"9.054","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(724.779, 4420.84)(725.7819, 856.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"726.1389@1.026","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"726.1389@1.026","Ionization mode":"+","Mass":"726.1389","Retention Time":"1.026","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(727.1462, 1552.1)(728.1476, 1076.52)(729.1399, 1262.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"751.6322@1.019","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"751.6322@1.019","Ionization mode":"+","Mass":"751.6322","Retention Time":"1.019","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(752.6395, 1399.39)(753.6409, 875.4)(754.6544, 1523.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"765.6733@1.035","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"765.6733@1.035","Ionization mode":"+","Mass":"765.6733","Retention Time":"1.035","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(766.6805, 1876.77)(767.6851, 816.94)(768.6713, 1369.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"794.6806@1.023","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"794.6806@1.023","Ionization mode":"+","Mass":"794.6806","Retention Time":"1.023","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(795.6879, 1873.75)(796.6969, 1440.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7alpha-Hydroxytestololactone +1.532","Annotations":"7alpha-Hydroxytestololactone [ C19 H26 O4, overall=61.48, db=61.48, KEGG ID=C15351, METLIN ID=70824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7alpha-Hydroxytestololactone +1.532","Ionization mode":"+","Mass":"318.1824","Retention Time":"1.532","Score":"61.48","KEGG ID":"C15351","MS1 Composite Spectrum":"(319.1897, 2397.38)(320.1946, 870.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7alpha-Hydroxytestololactone +6.308","Annotations":"7alpha-Hydroxytestololactone [ C19 H26 O4, overall=63.91, db=63.91, KEGG ID=C15351, METLIN ID=70824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7alpha-Hydroxytestololactone +6.308","Ionization mode":"+","Mass":"340.1637","Retention Time":"6.308","Score":"63.91","KEGG ID":"C15351","MS1 Composite Spectrum":"(341.1709, 1979.43)(342.1763, 616.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7H-Dibenzo[c,g]carbazole","Annotations":"7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=86.08, db=86.08, 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":"267.1047","Retention Time":"4.186","Score":"86.08","KEGG ID":"C19221","MS1 Composite Spectrum":"(268.112, 5926.15)(269.1152, 1343.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Hydroxytacrine","Annotations":"7-Hydroxytacrine [ C13 H14 N2 O, overall=75.09, db=75.09, CAS ID=136051-80-4, METLIN ID=2617 ]","CAS Number":"136051-80-4","ChEBI ID":"","Compound Name":"7-Hydroxytacrine","Ionization mode":"+","Mass":"236.0918","Retention Time":"3.042","Score":"75.09","KEGG ID":"","MS1 Composite Spectrum":"(237.0991, 3150.37)(238.1059, 584.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Mercaptoheptanoylthreonine","Annotations":"7-Mercaptoheptanoylthreonine [ C11 H21 N O4 S, overall=31.44, db=31.44, KEGG ID=C16594, METLIN ID=71251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Mercaptoheptanoylthreonine","Ionization mode":"+","Mass":"280.1479","Retention Time":"1.272","Score":"31.44","KEGG ID":"C16594","MS1 Composite Spectrum":"(281.1551, 3436.72)(282.1611, 963.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-nonynoic acid +1.342","Annotations":"7-nonynoic acid [ C9 H14 O2, overall=38.56, db=38.56, METLIN ID=35162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-nonynoic acid +1.342","Ionization mode":"+","Mass":"154.0997","Retention Time":"1.342","Score":"38.56","KEGG ID":"","MS1 Composite Spectrum":"(155.1068, 1654.53)(326.2339, 2205.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7Z,10Z,13Z-docosatrienoic acid","Annotations":"7Z,10Z,13Z-docosatrienoic acid [ C22 H38 O2, overall=57.15, db=57.15, METLIN ID=35073 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7Z,10Z,13Z-docosatrienoic acid","Ionization mode":"+","Mass":"356.2702","Retention Time":"1.256","Score":"57.15","KEGG ID":"","MS1 Composite Spectrum":"(357.2774, 2471.25)(358.2786, 1087.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-(5-hexyl-furan-2-yl)-octanoic acid +1.164","Annotations":"8-(5-hexyl-furan-2-yl)-octanoic acid [ C18 H30 O3, overall=47.23, db=47.23, KEGG ID=C13798, METLIN ID=35959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-(5-hexyl-furan-2-yl)-octanoic acid +1.164","Ionization mode":"+","Mass":"294.2209","Retention Time":"1.164","Score":"47.23","KEGG ID":"C13798","MS1 Composite Spectrum":"(317.2109, 2021.03)(295.2271, 2541.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O3","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=53.03, db=53.03, METLIN ID=36274 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8,9-dihydroxy-5,11,14-eicosatrienoic acid","Ionization mode":"+","Mass":"338.2463","Retention Time":"1.085","Score":"53.03","KEGG ID":"","MS1 Composite Spectrum":"(339.2535, 2321.87)(340.2568, 948.58)(356.2801, 3948.36)(357.2806, 2136.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8?-estra-1,3,5(10)-trien-3,17?-diol","Annotations":"8?-estra-1,3,5(10)-trien-3,17?-diol [ C18 H24 O2, overall=53.68, db=53.68, CAS ID=517-04-4, METLIN ID=41818 ]","CAS Number":"517-04-4","ChEBI ID":"","Compound Name":"8?-estra-1,3,5(10)-trien-3,17?-diol","Ionization mode":"+","Mass":"294.1581","Retention Time":"7.897","Score":"53.68","KEGG ID":"","MS1 Composite Spectrum":"(295.1654, 2820.65)(296.1709, 1151.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"847.2662@1.015","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"847.2662@1.015","Ionization mode":"+","Mass":"847.2662","Retention Time":"1.015","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(848.2735, 3853.13)(849.2715, 2937.87)(850.2518, 35861.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"853.234@1.023","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"853.234@1.023","Ionization mode":"+","Mass":"853.234","Retention Time":"1.023","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(854.2413, 2960.98)(855.2376, 1217.99)(856.218, 831.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"883.7471@1.062","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"883.7471@1.062","Ionization mode":"+","Mass":"883.7471","Retention Time":"1.062","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(884.7543, 1478.75)(885.7572, 1145.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) +6.321","Annotations":"8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) [ C13 H19 N O4, overall=69.78, db=69.78, 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) +6.321","Ionization mode":"+","Mass":"270.1577","Retention Time":"6.321","Score":"69.78","KEGG ID":"","MS1 Composite Spectrum":"(271.165, 6453.67)(272.1644, 1281.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-D-Olivosyl-landomycin","Annotations":"8-D-Olivosyl-landomycin [ C25 H24 O9, overall=63.21, db=63.21, KEGG ID=C18778, METLIN ID=72548 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-D-Olivosyl-landomycin","Ionization mode":"+","Mass":"490.1261","Retention Time":"5.549","Score":"63.21","KEGG ID":"C18778","MS1 Composite Spectrum":"(491.1334, 2839.97)(492.1371, 974.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-D-Olivosyl-landomycin +5.608","Annotations":"8-D-Olivosyl-landomycin [ C25 H24 O9, overall=65.80, db=65.80, KEGG ID=C18778, METLIN ID=72548 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-D-Olivosyl-landomycin +5.608","Ionization mode":"+","Mass":"490.1267","Retention Time":"5.608","Score":"65.8","KEGG ID":"C18778","MS1 Composite Spectrum":"(491.1339, 2825.85)(492.1376, 798.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-methoxy-13-hydroxy-9,11-octadecadienoic acid","Annotations":"8-methoxy-13-hydroxy-9,11-octadecadienoic acid [ C19 H34 O4, overall=47.30, db=47.30, Lipid ID=LMFA01080002, METLIN ID=74813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-methoxy-13-hydroxy-9,11-octadecadienoic acid","Ionization mode":"+","Mass":"326.246","Retention Time":"1.106","Score":"47.3","KEGG ID":"","MS1 Composite Spectrum":"(349.2361, 1086.35)(327.2533, 1897.0)(344.2793, 1282.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H34 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01080002"},{"Metabolite":"8-methylcaffeine +1.694","Annotations":"8-methylcaffeine [ C9 H12 N4 O2, overall=54.07, db=54.07, CAS ID=832-66-6, METLIN ID=84980 ]","CAS Number":"832-66-6","ChEBI ID":"","Compound Name":"8-methylcaffeine +1.694","Ionization mode":"+","Mass":"230.0768","Retention Time":"1.694","Score":"54.07","KEGG ID":"","MS1 Composite Spectrum":"(231.084, 4933.67)(232.089, 1314.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-oxo-9,11-octadecadiynoic acid","Annotations":"8-oxo-9,11-octadecadiynoic acid [ C18 H26 O3, overall=55.91, db=55.91, METLIN ID=35848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-oxo-9,11-octadecadiynoic acid","Ionization mode":"+","Mass":"290.1883","Retention Time":"1.118","Score":"55.91","KEGG ID":"","MS1 Composite Spectrum":"(291.1955, 5034.72)(292.2079, 1341.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8Z-heptadecenoic acid +1.202","Annotations":"8Z-heptadecenoic acid [ C17 H32 O2, overall=47.39, db=47.39, METLIN ID=34952 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8Z-heptadecenoic acid +1.202","Ionization mode":"+","Mass":"268.2396","Retention Time":"1.202","Score":"47.39","KEGG ID":"","MS1 Composite Spectrum":"(269.2465, 1402.4)(286.2743, 2073.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8Z-heptadecenoic acid +6.959","Annotations":"8Z-heptadecenoic acid [ C17 H32 O2, overall=61.22, db=61.22, METLIN ID=34952 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8Z-heptadecenoic acid +6.959","Ionization mode":"+","Mass":"290.2199","Retention Time":"6.959","Score":"61.22","KEGG ID":"","MS1 Composite Spectrum":"(291.2271, 3103.79)(292.2295, 716.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"93.0929@5.756","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"93.0929@5.756","Ionization mode":"+","Mass":"93.0929","Retention Time":"5.756","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(116.0819, 3116.98)(94.1012, 2444.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"966.4869@1.089","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"966.4869@1.089","Ionization mode":"+","Mass":"966.4869","Retention Time":"1.089","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(967.4942, 1404.22)(968.4989, 1349.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"967.199@1.011","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"967.199@1.011","Ionization mode":"+","Mass":"967.199","Retention Time":"1.011","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(968.2063, 979.96)(969.2064, 811.14)(970.1991, 1169.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"995.3044@1.01","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"995.3044@1.01","Ionization mode":"+","Mass":"995.3044","Retention Time":"1.01","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(996.3117, 956.31)(997.3146, 835.44)(998.29, 3767.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-amino-nonanoic acid","Annotations":"9-amino-nonanoic acid [ C9 H19 N O2, overall=66.07, db=66.07, Lipid ID=LMFA01100010, METLIN ID=74863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-amino-nonanoic acid","Ionization mode":"+","Mass":"173.1408","Retention Time":"6.054","Score":"66.07","KEGG ID":"","MS1 Composite Spectrum":"(174.148, 3402.38)(175.1433, 359.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01100010"},{"Metabolite":"9-amino-nonanoic acid +4.134","Annotations":"9-amino-nonanoic acid [ C9 H19 N O2, overall=59.87, db=59.87, Lipid ID=LMFA01100010, METLIN ID=74863 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-amino-nonanoic acid +4.134","Ionization mode":"+","Mass":"173.1411","Retention Time":"4.134","Score":"59.87","KEGG ID":"","MS1 Composite Spectrum":"(174.1484, 3873.95)(175.1506, 937.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01100010"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +1.503","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=47.62, db=47.62, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +1.503","Ionization mode":"+","Mass":"346.2373","Retention Time":"1.503","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(369.2279, 1211.04)(347.2428, 1623.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-O-Demethyl-2alpha-hydroxyhomolycorine +1.349","Annotations":"9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=48.79, db=48.79, KEGG ID=C12239, METLIN ID=69386 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-O-Demethyl-2alpha-hydroxyhomolycorine +1.349","Ionization mode":"+","Mass":"317.127","Retention Time":"1.349","Score":"48.79","KEGG ID":"C12239","MS1 Composite Spectrum":"(318.1342, 1878.17)(319.1322, 754.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-O-Demethyl-2alpha-hydroxyhomolycorine +1.591","Annotations":"9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=70.08, db=70.08, KEGG ID=C12239, METLIN ID=69386 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-O-Demethyl-2alpha-hydroxyhomolycorine +1.591","Ionization mode":"+","Mass":"334.1538","Retention Time":"1.591","Score":"70.08","KEGG ID":"C12239","MS1 Composite Spectrum":"(335.1611, 2004.07)(336.161, 514.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9Z-Octadecene-12,14-diynoic acid","Annotations":"9Z-Octadecene-12,14-diynoic acid [ C18 H26 O2, overall=28.34, db=28.34, METLIN ID=35328 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9Z-Octadecene-12,14-diynoic acid","Ionization mode":"+","Mass":"296.177","Retention Time":"1.573","Score":"28.34","KEGG ID":"","MS1 Composite Spectrum":"(297.1843, 1913.4)(298.1751, 1082.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"A 80987","Annotations":"A 80987 [ C37 H43 N5 O6, overall=52.35, db=52.35, 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":"653.3231","Retention Time":"2.414","Score":"52.35","KEGG ID":"C15661","MS1 Composite Spectrum":"(654.3304, 872.27)(655.3292, 1089.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H43 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetone cyanohydrin +6.703","Annotations":"Acetone cyanohydrin [ C4 H7 N O, overall=47.59, db=47.59, CAS ID=75-86-5, KEGG ID=C02659, METLIN ID=63623 ]","CAS Number":"75-86-5","ChEBI ID":"","Compound Name":"Acetone cyanohydrin +6.703","Ionization mode":"+","Mass":"85.0528","Retention Time":"6.703","Score":"47.59","KEGG ID":"C02659","MS1 Composite Spectrum":"(86.0601, 9160.05)(171.1126, 891.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetyl-11-keto-B-Boswellic Acid, 3-","Annotations":"Acetyl-11-keto-B-Boswellic Acid, 3- [ C32 H48 O5, overall=50.37, db=50.37, CAS ID=67416-61-9, METLIN ID=73545 ]","CAS Number":"67416-61-9","ChEBI ID":"","Compound Name":"Acetyl-11-keto-B-Boswellic Acid, 3-","Ionization mode":"+","Mass":"534.3285","Retention Time":"4.375","Score":"50.37","KEGG ID":"","MS1 Composite Spectrum":"(535.3357, 2345.35)(536.3383, 933.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenic acids","Annotations":"Acetylenic acids [ C16 H20 O2, overall=67.63, db=67.63, Lipid ID=LMFA01030706, METLIN ID=74307 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acetylenic acids","Ionization mode":"+","Mass":"266.1277","Retention Time":"6.314","Score":"67.63","KEGG ID":"","MS1 Composite Spectrum":"(267.135, 3566.52)(268.1451, 836.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030706"},{"Metabolite":"Acetylpseudotropine","Annotations":"Acetylpseudotropine [ C10 H17 N O2, overall=82.05, db=82.05, CAS ID=3423-26-5, KEGG ID=C12453, METLIN ID=64446 ]","CAS Number":"3423-26-5","ChEBI ID":"","Compound Name":"Acetylpseudotropine","Ionization mode":"+","Mass":"183.1256","Retention Time":"4.663","Score":"82.05","KEGG ID":"C12453","MS1 Composite Spectrum":"(184.1329, 5338.02)(185.1349, 740.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acrylamide","Annotations":"Acrylamide [ C3 H5 N O, overall=47.15, db=47.15, CAS ID=79-06-1, KEGG ID=C01659, METLIN ID=65628 ]","CAS Number":"79-06-1","ChEBI ID":"","Compound Name":"Acrylamide","Ionization mode":"+","Mass":"71.0369","Retention Time":"1.882","Score":"47.15","KEGG ID":"C01659","MS1 Composite Spectrum":"(72.0444, 1283.14)(89.0707, 3933.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H5 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AG-99 +3.261","Annotations":"AG-99 [ C10 H8 N2 O3, overall=29.79, db=29.79, CAS ID=122520-85-8, METLIN ID=45248 ]","CAS Number":"122520-85-8","ChEBI ID":"","Compound Name":"AG-99 +3.261","Ionization mode":"+","Mass":"221.0823","Retention Time":"3.261","Score":"29.79","KEGG ID":"","MS1 Composite Spectrum":"(222.0896, 3342.95)(223.0944, 1081.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AL 8810 ethyl amide","Annotations":"AL 8810 ethyl amide [ C26 H36 F N O3, overall=48.49, db=48.49, METLIN ID=45268 ]","CAS Number":"","ChEBI ID":"","Compound Name":"AL 8810 ethyl amide","Ionization mode":"+","Mass":"451.249","Retention Time":"1.266","Score":"48.49","KEGG ID":"","MS1 Composite Spectrum":"(452.2562, 2311.7)(453.2695, 970.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 F N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp","Annotations":"Ala Trp [ C14 H17 N3 O3, overall=60.84, db=60.84, METLIN ID=23921 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp","Ionization mode":"+","Mass":"292.1542","Retention Time":"5.073","Score":"60.84","KEGG ID":"","MS1 Composite Spectrum":"(293.1615, 2441.09)(294.1611, 693.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alanopine","Annotations":"Alanopine [ C6 H11 N O4, overall=83.93, db=83.93, KEGG ID=C03210, METLIN ID=65929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Alanopine","Ionization mode":"+","Mass":"161.0692","Retention Time":"2.462","Score":"83.93","KEGG ID":"C03210","MS1 Composite Spectrum":"(162.0765, 8216.31)(163.0796, 812.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Methylstyrene +1.095","Annotations":"alpha-Methylstyrene [ C9 H10, overall=47.61, db=47.61, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ]","CAS Number":"98-83-9","ChEBI ID":"","Compound Name":"alpha-Methylstyrene +1.095","Ionization mode":"+","Mass":"118.078","Retention Time":"1.095","Score":"47.61","KEGG ID":"C14395","MS1 Composite Spectrum":"(259.1438, 1157.0)(119.0855, 6184.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Methylstyrene +7.186","Annotations":"alpha-Methylstyrene [ C9 H10, overall=65.58, db=65.58, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ]","CAS Number":"98-83-9","ChEBI ID":"","Compound Name":"alpha-Methylstyrene +7.186","Ionization mode":"+","Mass":"140.0587","Retention Time":"7.186","Score":"65.58","KEGG ID":"C14395","MS1 Composite Spectrum":"(141.066, 3182.36)(142.0733, 475.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Amino acid(Arg-) +6.28","Annotations":"Amino acid(Arg-) [ C6 H14 N4 O2, overall=39.11, db=39.11, KEGG ID=C02385, METLIN ID=63425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Amino acid(Arg-) +6.28","Ionization mode":"+","Mass":"174.1118","Retention Time":"6.28","Score":"39.11","KEGG ID":"C02385","MS1 Composite Spectrum":"(175.119, 4298.46)(176.1278, 1287.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"aminocaproic acid +6.903","Annotations":"aminocaproic acid [ C6 H13 N O2, overall=69.14, db=69.14, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ]","CAS Number":"60-32-2","ChEBI ID":"","Compound Name":"aminocaproic acid +6.903","Ionization mode":"+","Mass":"131.0946","Retention Time":"6.903","Score":"69.14","KEGG ID":"C02378","MS1 Composite Spectrum":"(132.1018, 7921.84)(133.1043, 1287.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ampicilloic acid","Annotations":"Ampicilloic acid [ C16 H21 N3 O5 S, overall=47.91, db=47.91, CAS ID=32746-94-4, METLIN ID=611 ]","CAS Number":"32746-94-4","ChEBI ID":"","Compound Name":"Ampicilloic acid","Ionization mode":"+","Mass":"389.1049","Retention Time":"1.057","Score":"47.91","KEGG ID":"","MS1 Composite Spectrum":"(390.1122, 2844.81)(391.1094, 1393.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AM-toxin I +1.843","Annotations":"AM-toxin I [ C23 H31 N3 O6, overall=66.03, db=66.03, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ]","CAS Number":"53193-10-5","ChEBI ID":"","Compound Name":"AM-toxin I +1.843","Ionization mode":"+","Mass":"467.2045","Retention Time":"1.843","Score":"66.03","KEGG ID":"C16786","MS1 Composite Spectrum":"(468.2118, 2040.54)(469.2154, 735.02)","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=61.93, db=61.93, Lipid ID=LMFA08040010, CAS ID=, METLIN ID=3722 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anandamide (20:l, n-9)","Ionization mode":"+","Mass":"353.3292","Retention Time":"1.248","Score":"61.93","KEGG ID":"","MS1 Composite Spectrum":"(354.3365, 2371.42)(355.3383, 936.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA08040010"},{"Metabolite":"Anhalonidine +1.574","Annotations":"Anhalonidine [ C12 H17 N O3, overall=36.44, db=36.44, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +1.574","Ionization mode":"+","Mass":"223.1227","Retention Time":"1.574","Score":"36.44","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.1298, 3047.8)(447.2556, 560.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anhalonidine +2.08","Annotations":"Anhalonidine [ C12 H17 N O3, overall=39.23, db=39.23, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +2.08","Ionization mode":"+","Mass":"223.1226","Retention Time":"2.08","Score":"39.23","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.1299, 2331.52)(225.1356, 641.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anhalonidine +6.218","Annotations":"Anhalonidine [ C12 H17 N O3, overall=53.54, db=53.54, KEGG ID=C16704, METLIN ID=71290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Anhalonidine +6.218","Ionization mode":"+","Mass":"223.1218","Retention Time":"6.218","Score":"53.54","KEGG ID":"C16704","MS1 Composite Spectrum":"(224.129, 2387.66)(225.133, 961.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"anteiso (4E,14-methyl-d16:1) sphingosine","Annotations":"anteiso (4E,14-methyl-d16:1) sphingosine [ C17 H35 N O2, overall=44.11, db=44.11, Lipid ID=LMSP01080006, METLIN ID=53906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"anteiso (4E,14-methyl-d16:1) sphingosine","Ionization mode":"+","Mass":"285.2666","Retention Time":"4.328","Score":"44.11","KEGG ID":"","MS1 Composite Spectrum":"(286.2739, 1527.61)(287.2732, 712.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080006"},{"Metabolite":"anteiso (4E,14-methyl-d16:1) sphingosine +1.075","Annotations":"anteiso (4E,14-methyl-d16:1) sphingosine [ C17 H35 N O2, overall=49.21, db=49.21, Lipid ID=LMSP01080006, METLIN ID=53906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"anteiso (4E,14-methyl-d16:1) sphingosine +1.075","Ionization mode":"+","Mass":"307.2493","Retention Time":"1.075","Score":"49.21","KEGG ID":"","MS1 Composite Spectrum":"(308.2566, 2833.39)(309.2507, 900.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080006"},{"Metabolite":"Antibiotic JI-20A","Annotations":"Antibiotic JI-20A [ C19 H39 N5 O9, overall=46.43, db=46.43, CAS ID=51846-97-0, KEGG ID=C17704, METLIN ID=71867 ]","CAS Number":"51846-97-0","ChEBI ID":"","Compound Name":"Antibiotic JI-20A","Ionization mode":"+","Mass":"481.2755","Retention Time":"2.603","Score":"46.43","KEGG ID":"C17704","MS1 Composite Spectrum":"(482.2828, 2448.16)(499.309, 1264.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Antimony tartrate","Annotations":"Antimony tartrate [ C8 H6 O12 Sb2, overall=40.23, db=40.23, 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":"552.8235","Retention Time":"6.626","Score":"40.23","KEGG ID":"C11340","MS1 Composite Spectrum":"(553.8307, 1522.8)(554.8347, 645.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O12 Sb2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arborinine +1.935","Annotations":"Arborinine [ C16 H15 N O4, overall=65.39, db=65.39, CAS ID=5489-57-6, KEGG ID=C10643, METLIN ID=68458 ]","CAS Number":"5489-57-6","ChEBI ID":"","Compound Name":"Arborinine +1.935","Ionization mode":"+","Mass":"302.127","Retention Time":"1.935","Score":"65.39","KEGG ID":"C10643","MS1 Composite Spectrum":"(303.1343, 3571.31)(304.1335, 983.4)(305.1419, 570.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arctiopicrin","Annotations":"Arctiopicrin [ C19 H26 O6, overall=59.34, db=59.34, CAS ID=19889-01-1, KEGG ID=C09297, METLIN ID=67583 ]","CAS Number":"19889-01-1","ChEBI ID":"","Compound Name":"Arctiopicrin","Ionization mode":"+","Mass":"350.1726","Retention Time":"1.856","Score":"59.34","KEGG ID":"C09297","MS1 Composite Spectrum":"(351.1799, 2248.87)(352.1838, 1137.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arecaidine","Annotations":"Arecaidine [ C7 H11 N O2, overall=58.01, db=58.01, CAS ID=499-04-7, KEGG ID=C10128, METLIN ID=68136 ]","CAS Number":"499-04-7","ChEBI ID":"","Compound Name":"Arecaidine","Ionization mode":"+","Mass":"158.1056","Retention Time":"7.282","Score":"58.01","KEGG ID":"C10128","MS1 Composite Spectrum":"(159.1128, 6904.35)(160.1095, 1173.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Gly Cys","Annotations":"Arg Gly Cys [ C11 H22 N6 O4 S, overall=49.13, db=49.13, METLIN ID=22759 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Gly Cys","Ionization mode":"+","Mass":"334.1421","Retention Time":"1.495","Score":"49.13","KEGG ID":"","MS1 Composite Spectrum":"(335.1494, 2015.78)(336.1489, 1064.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Leu Arg","Annotations":"Arg Leu Arg [ C18 H37 N9 O4, overall=34.60, db=34.60, METLIN ID=21887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Leu Arg","Ionization mode":"+","Mass":"443.2966","Retention Time":"1.404","Score":"34.6","KEGG ID":"","MS1 Composite Spectrum":"(466.2818, 691.19)(444.3045, 1182.5)(445.2982, 667.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N9 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Leu Ile","Annotations":"Arg Leu Ile [ C18 H36 N6 O4, overall=25.33, db=25.33, METLIN ID=17950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Leu Ile","Ionization mode":"+","Mass":"400.2831","Retention Time":"1.047","Score":"25.33","KEGG ID":"","MS1 Composite Spectrum":"(401.2904, 833.54)(418.317, 2127.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Phe","Annotations":"Arg Phe [ C15 H23 N5 O3, overall=39.16, db=39.16, METLIN ID=23811 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Phe","Ionization mode":"+","Mass":"321.1791","Retention Time":"1.092","Score":"39.16","KEGG ID":"","MS1 Composite Spectrum":"(322.1864, 2804.68)(323.1854, 1213.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Pro Arg","Annotations":"Arg Pro Arg [ C17 H33 N9 O4, overall=59.08, db=59.08, METLIN ID=18663 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Pro Arg","Ionization mode":"+","Mass":"427.269","Retention Time":"1.428","Score":"59.08","KEGG ID":"","MS1 Composite Spectrum":"(428.2763, 1017.67)(429.2678, 535.16)(430.2783, 763.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H33 N9 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Pro Gly","Annotations":"Arg Pro Gly [ C13 H24 N6 O4, overall=61.91, db=61.91, METLIN ID=23292 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Pro Gly","Ionization mode":"+","Mass":"345.2152","Retention Time":"1.089","Score":"61.91","KEGG ID":"","MS1 Composite Spectrum":"(346.2224, 1611.16)(347.2251, 960.2)(348.2186, 1330.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Ala His","Annotations":"Asp Ala His [ C13 H19 N5 O6, overall=49.15, db=49.15, METLIN ID=21847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Ala His","Ionization mode":"+","Mass":"341.133","Retention Time":"3.771","Score":"49.15","KEGG ID":"","MS1 Composite Spectrum":"(342.1403, 1791.59)(343.1472, 802.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Ala His +3.404","Annotations":"Asp Ala His [ C13 H19 N5 O6, overall=61.34, db=61.34, METLIN ID=21847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Ala His +3.404","Ionization mode":"+","Mass":"341.1327","Retention Time":"3.404","Score":"61.34","KEGG ID":"","MS1 Composite Spectrum":"(342.14, 3148.04)(343.1479, 818.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Athamantin","Annotations":"Athamantin [ C24 H30 O7, overall=44.89, db=44.89, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ]","CAS Number":"1892-56-4","ChEBI ID":"","Compound Name":"Athamantin","Ionization mode":"+","Mass":"430.2002","Retention Time":"1.122","Score":"44.89","KEGG ID":"C09123","MS1 Composite Spectrum":"(431.2075, 2774.46)(448.2337, 580.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Atracurium (Quaternary monoacrylate)","Annotations":"Atracurium (Quaternary monoacrylate) [ C32 H44 N O8, overall=50.67, db=50.67, CAS ID=86293-35-8, METLIN ID=1158 ]","CAS Number":"86293-35-8","ChEBI ID":"","Compound Name":"Atracurium (Quaternary monoacrylate)","Ionization mode":"+","Mass":"547.3212","Retention Time":"1.507","Score":"50.67","KEGG ID":"","MS1 Composite Spectrum":"(570.3103, 3803.04)(571.3147, 1301.16)(548.3288, 825.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Atropine","Annotations":"Atropine [ C17 H23 N O3, overall=69.49, db=69.49, CAS ID=51-55-8, KEGG ID=C01479, METLIN ID=1163 ]","CAS Number":"51-55-8","ChEBI ID":"","Compound Name":"Atropine","Ionization mode":"+","Mass":"289.1682","Retention Time":"4.539","Score":"69.49","KEGG ID":"C01479","MS1 Composite Spectrum":"(290.1755, 3309.9)(291.1784, 985.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a monosaccharide +1.681","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=87.51, db=87.51, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide +1.681","Ionization mode":"+","Mass":"759.4548","Retention Time":"1.681","Score":"87.51","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.4621, 8584.33)(761.466, 3270.64)(762.4695, 1452.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A1a monosaccharide +1.798","Annotations":"Avermectin A1a monosaccharide [ C42 H62 O11, overall=95.22, db=95.22, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A1a monosaccharide +1.798","Ionization mode":"+","Mass":"759.4557","Retention Time":"1.798","Score":"95.22","KEGG ID":"C11982","MS1 Composite Spectrum":"(760.463, 9075.23)(761.465, 4523.33)(762.4684, 1449.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H62 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A2a","Annotations":"Avermectin A2a [ C49 H76 O15, overall=60.46, db=60.46, Lipid ID=LMPK04000023, KEGG ID=C11976, METLIN ID=40987 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A2a","Ionization mode":"+","Mass":"926.501","Retention Time":"1.089","Score":"60.46","KEGG ID":"C11976","MS1 Composite Spectrum":"(927.5082, 3149.43)(928.5132, 1725.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H76 O15","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000023"},{"Metabolite":"Axisothiocyanate 3 +7.993","Annotations":"Axisothiocyanate 3 [ C16 H25 N S, overall=91.66, db=91.66, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ]","CAS Number":"59633-81-7","ChEBI ID":"","Compound Name":"Axisothiocyanate 3 +7.993","Ionization mode":"+","Mass":"285.1513","Retention Time":"7.993","Score":"91.66","KEGG ID":"C17007","MS1 Composite Spectrum":"(286.1586, 8752.81)(287.1619, 1500.3)(288.158, 667.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Axisothiocyanate 3 +8.046","Annotations":"Axisothiocyanate 3 [ C16 H25 N S, overall=83.53, db=83.53, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ]","CAS Number":"59633-81-7","ChEBI ID":"","Compound Name":"Axisothiocyanate 3 +8.046","Ionization mode":"+","Mass":"285.1508","Retention Time":"8.046","Score":"83.53","KEGG ID":"C17007","MS1 Composite Spectrum":"(286.1581, 12143.57)(287.1609, 1803.48)(288.1602, 589.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=58.97, db=58.97, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline","Ionization mode":"+","Mass":"260.1524","Retention Time":"4.432","Score":"58.97","KEGG ID":"C10755","MS1 Composite Spectrum":"(261.1596, 2946.25)(262.1642, 1036.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Barbital +6.54","Annotations":"Barbital [ C8 H12 N2 O3, overall=45.26, db=45.26, CAS ID=57-44-3, METLIN ID=492 ]","CAS Number":"57-44-3","ChEBI ID":"","Compound Name":"Barbital +6.54","Ionization mode":"+","Mass":"184.0866","Retention Time":"6.54","Score":"45.26","KEGG ID":"","MS1 Composite Spectrum":"(185.095, 1776.85)(202.1193, 3589.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Barbital +7.186","Annotations":"Barbital [ C8 H12 N2 O3, overall=79.18, db=79.18, CAS ID=57-44-3, METLIN ID=492 ]","CAS Number":"57-44-3","ChEBI ID":"","Compound Name":"Barbital +7.186","Ionization mode":"+","Mass":"184.0851","Retention Time":"7.186","Score":"79.18","KEGG ID":"","MS1 Composite Spectrum":"(185.0923, 6556.91)(186.0958, 965.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BAY-60-7550","Annotations":"BAY-60-7550 [ C27 H32 N4 O4, overall=77.38, db=77.38, CAS ID=439083-90-6, METLIN ID=45308 ]","CAS Number":"439083-90-6","ChEBI ID":"","Compound Name":"BAY-60-7550","Ionization mode":"+","Mass":"493.2687","Retention Time":"1.358","Score":"77.38","KEGG ID":"","MS1 Composite Spectrum":"(494.276, 3012.44)(495.2811, 903.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bellendine +6.342","Annotations":"Bellendine [ C12 H15 N O2, overall=52.32, db=52.32, CAS ID=32152-73-1, KEGG ID=C10846, METLIN ID=68626 ]","CAS Number":"32152-73-1","ChEBI ID":"","Compound Name":"Bellendine +6.342","Ionization mode":"+","Mass":"205.1113","Retention Time":"6.342","Score":"52.32","KEGG ID":"C10846","MS1 Composite Spectrum":"(206.1185, 1990.86)(207.118, 638.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzoylagmatine +1.195","Annotations":"Benzoylagmatine [ C12 H18 N4 O, overall=24.65, db=24.65, KEGG ID=C02253, METLIN ID=65739 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzoylagmatine +1.195","Ionization mode":"+","Mass":"251.1733","Retention Time":"1.195","Score":"24.65","KEGG ID":"C02253","MS1 Composite Spectrum":"(252.1792, 1333.18)(269.2092, 1072.7)(270.2099, 639.58)(271.1969, 1141.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzoylagmatine +9.124","Annotations":"Benzoylagmatine [ C12 H18 N4 O, overall=47.73, db=47.73, KEGG ID=C02253, METLIN ID=65739 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzoylagmatine +9.124","Ionization mode":"+","Mass":"251.1718","Retention Time":"9.124","Score":"47.73","KEGG ID":"C02253","MS1 Composite Spectrum":"(252.1791, 3313.24)(253.185, 811.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzphetamine","Annotations":"Benzphetamine [ C17 H21 N, overall=45.70, db=45.70, CAS ID=156-08-1, KEGG ID=C07538, METLIN ID=66673 ]","CAS Number":"156-08-1","ChEBI ID":"","Compound Name":"Benzphetamine","Ionization mode":"+","Mass":"239.1661","Retention Time":"1.341","Score":"45.7","KEGG ID":"C07538","MS1 Composite Spectrum":"(240.174, 2160.8)(479.3362, 1265.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"benzylazanium","Annotations":"benzylazanium [ C7 H9 N, overall=60.10, db=60.10, CAS ID=100-46-9, KEGG ID=C15562, METLIN ID=24056 ]","CAS Number":"100-46-9","ChEBI ID":"","Compound Name":"benzylazanium","Ionization mode":"+","Mass":"107.0733","Retention Time":"5.338","Score":"60.1","KEGG ID":"C15562","MS1 Composite Spectrum":"(108.0806, 5827.33)(109.0831, 1407.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzylsuccinate","Annotations":"Benzylsuccinate [ C11 H12 O4, overall=46.81, db=46.81, KEGG ID=C09816, METLIN ID=67953 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzylsuccinate","Ionization mode":"+","Mass":"208.0745","Retention Time":"1.312","Score":"46.81","KEGG ID":"C09816","MS1 Composite Spectrum":"(209.0833, 2514.75)(226.1078, 7490.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Berbamunine +2.626","Annotations":"Berbamunine [ C36 H40 N2 O6, overall=52.39, db=52.39, CAS ID=485-18-7, KEGG ID=C05177, METLIN ID=64382 ]","CAS Number":"485-18-7","ChEBI ID":"","Compound Name":"Berbamunine +2.626","Ionization mode":"+","Mass":"618.2704","Retention Time":"2.626","Score":"52.39","KEGG ID":"C05177","MS1 Composite Spectrum":"(619.2777, 1179.54)(620.2824, 819.48)(621.2917, 851.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H40 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin +3.431","Annotations":"Bestatin [ C16 H24 N2 O4, overall=76.41, db=76.41, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin +3.431","Ionization mode":"+","Mass":"308.1741","Retention Time":"3.431","Score":"76.41","KEGG ID":"C00732","MS1 Composite Spectrum":"(309.1813, 3935.48)(310.1832, 959.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"beta-D-Gentiobiosyl crocetin","Annotations":"beta-D-Gentiobiosyl crocetin [ C32 H44 O14, overall=56.86, db=56.86, KEGG ID=C19869, METLIN ID=73402 ]","CAS Number":"","ChEBI ID":"","Compound Name":"beta-D-Gentiobiosyl crocetin","Ionization mode":"+","Mass":"652.2738","Retention Time":"1.368","Score":"56.86","KEGG ID":"C19869","MS1 Composite Spectrum":"(653.2811, 1704.1)(654.2857, 1117.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bifenazate +2.0","Annotations":"Bifenazate [ C17 H20 N2 O3, overall=76.77, db=76.77, CAS ID=149877-41-8, KEGG ID=C18589, METLIN ID=72390 ]","CAS Number":"149877-41-8","ChEBI ID":"","Compound Name":"Bifenazate +2.0","Ionization mode":"+","Mass":"300.1477","Retention Time":"2","Score":"76.77","KEGG ID":"C18589","MS1 Composite Spectrum":"(301.155, 4501.36)(302.1579, 564.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Biopterin","Annotations":"Biopterin [ C9 H11 N5 O3, overall=70.63, db=70.63, CAS ID=22150-76-1, KEGG ID=C06313, METLIN ID=247, HMP ID=HMDB00468 ]","CAS Number":"22150-76-1","ChEBI ID":"","Compound Name":"Biopterin","Ionization mode":"+","Mass":"237.0868","Retention Time":"3.368","Score":"70.63","KEGG ID":"C06313","MS1 Composite Spectrum":"(238.0941, 6330.4)(239.0985, 1109.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N5 O3","Frequency":"1","HMP ID":"HMDB00468","LMP ID":""},{"Metabolite":"Bis(glycerophospho)-glycerol","Annotations":"Bis(glycerophospho)-glycerol [ C9 H22 O13 P2, overall=43.05, db=43.05, KEGG ID=C03853, METLIN ID=66064 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bis(glycerophospho)-glycerol","Ionization mode":"+","Mass":"417.0787","Retention Time":"3.59","Score":"43.05","KEGG ID":"C03853","MS1 Composite Spectrum":"(418.0859, 1687.49)(419.0851, 420.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H22 O13 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +1.408","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=61.08, db=61.08, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +1.408","Ionization mode":"+","Mass":"608.319","Retention Time":"1.408","Score":"61.08","KEGG ID":"","MS1 Composite Spectrum":"(609.3263, 2642.6)(610.332, 1261.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +3.475","Annotations":"butalbital [ C11 H16 N2 O3, overall=52.38, db=52.38, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +3.475","Ionization mode":"+","Mass":"224.1166","Retention Time":"3.475","Score":"52.38","KEGG ID":"","MS1 Composite Spectrum":"(225.1239, 2812.15)(226.1218, 785.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +4.157","Annotations":"butalbital [ C11 H16 N2 O3, overall=71.39, db=71.39, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +4.157","Ionization mode":"+","Mass":"224.1165","Retention Time":"4.157","Score":"71.39","KEGG ID":"","MS1 Composite Spectrum":"(225.1238, 4220.12)(226.1263, 918.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +6.476","Annotations":"butalbital [ C11 H16 N2 O3, overall=66.28, db=66.28, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +6.476","Ionization mode":"+","Mass":"224.1174","Retention Time":"6.476","Score":"66.28","KEGG ID":"","MS1 Composite Spectrum":"(247.1088, 790.12)(225.1244, 4352.42)(226.1213, 878.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"butalbital +6.48","Annotations":"butalbital [ C11 H16 N2 O3, overall=69.22, db=69.22, CAS ID=77-26-9, METLIN ID=3941 ]","CAS Number":"77-26-9","ChEBI ID":"","Compound Name":"butalbital +6.48","Ionization mode":"+","Mass":"202.1331","Retention Time":"6.48","Score":"69.22","KEGG ID":"","MS1 Composite Spectrum":"(225.1236, 5648.91)(226.1228, 1063.35)(203.1391, 5403.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl +1.1","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=57.95, db=57.95, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl +1.1","Ionization mode":"+","Mass":"243.1474","Retention Time":"1.1","Score":"57.95","KEGG ID":"C19142","MS1 Composite Spectrum":"(244.1547, 2731.12)(245.1514, 639.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BW 723C86","Annotations":"BW 723C86 [ C16 H18 N2 O S, overall=48.95, db=48.95, CAS ID=160521-72-2, METLIN ID=64854 ]","CAS Number":"160521-72-2","ChEBI ID":"","Compound Name":"BW 723C86","Ionization mode":"+","Mass":"286.1173","Retention Time":"3.169","Score":"48.95","KEGG ID":"","MS1 Composite Spectrum":"(287.1245, 2030.89)(288.1187, 854.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BW 723C86 +6.46","Annotations":"BW 723C86 [ C16 H18 N2 O S, overall=20.16, db=20.16, CAS ID=160521-72-2, METLIN ID=64854 ]","CAS Number":"160521-72-2","ChEBI ID":"","Compound Name":"BW 723C86 +6.46","Ionization mode":"+","Mass":"286.1167","Retention Time":"6.46","Score":"20.16","KEGG ID":"","MS1 Composite Spectrum":"(309.108, 627.04)(287.1246, 1781.47)(573.2371, 917.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 Cl N O9 S5","Annotations":"[ C10 Cl N O9 S5, overall=23.72, db=0.00, mfg=47.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 Cl N O9 S5","Ionization mode":"+","Mass":"472.7861","Retention Time":"6.315","Score":"23.72","KEGG ID":"","MS1 Composite Spectrum":"(473.7935, 7426.42)(946.5787, 2367.57)(947.5797, 1222.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 Cl N O9 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H13 N4 O3","Annotations":"[ C10 H13 N4 O3, overall=34.48, db=0.00, mfg=68.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H13 N4 O3","Ionization mode":"+","Mass":"237.0996","Retention Time":"6.24","Score":"34.48","KEGG ID":"","MS1 Composite Spectrum":"(238.1086, 2995.01)(239.1091, 900.1)(255.133, 4544.41)(256.1355, 1057.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H17 N5 O3 +2.872","Annotations":"[ C10 H17 N5 O3, overall=41.52, db=0.00, mfg=83.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H17 N5 O3 +2.872","Ionization mode":"+","Mass":"255.1325","Retention Time":"2.872","Score":"41.52","KEGG ID":"","MS1 Composite Spectrum":"(256.1398, 15264.1)(257.1418, 2361.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H19 N O S","Annotations":"[ C10 H19 N O S, overall=23.70, db=0.00, mfg=47.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H19 N O S","Ionization mode":"+","Mass":"201.1188","Retention Time":"1.548","Score":"23.7","KEGG ID":"","MS1 Composite Spectrum":"(202.1258, 3940.17)(403.2482, 744.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H19 N O2 S5","Annotations":"[ C10 H19 N O2 S5, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H19 N O2 S5","Ionization mode":"+","Mass":"345.0017","Retention Time":"7.784","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(367.9911, 1369.02)(346.0089, 4330.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O2 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H20 N5 O2","Annotations":"[ C10 H20 N5 O2, overall=23.43, db=0.00, mfg=46.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H20 N5 O2","Ionization mode":"+","Mass":"242.1618","Retention Time":"6.829","Score":"23.43","KEGG ID":"","MS1 Composite Spectrum":"(265.1488, 697.66)(243.1694, 1967.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H22 N7 O S","Annotations":"[ C10 H22 N7 O S, overall=33.57, db=0.00, mfg=67.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H22 N7 O S","Ionization mode":"+","Mass":"288.1614","Retention Time":"1.086","Score":"33.57","KEGG ID":"","MS1 Composite Spectrum":"(289.1669, 1311.46)(306.1956, 3699.88)(307.1868, 403.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H22 N7 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H24 Cl N3 O2 S","Annotations":"[ C10 H24 Cl N3 O2 S, overall=23.81, db=0.00, 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1513.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N4 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H21 Cl N8 O2","Annotations":"[ C8 H21 Cl N8 O2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H21 Cl N8 O2","Ionization mode":"+","Mass":"296.1477","Retention Time":"2.753","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(319.1373, 1249.58)(297.1548, 1970.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H21 Cl N8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H22 N2 O2 S2","Annotations":"[ C8 H22 N2 O2 S2, overall=23.73, db=0.00, mfg=47.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H22 N2 O2 S2","Ionization mode":"+","Mass":"242.1132","Retention Time":"1.571","Score":"23.73","KEGG ID":"","MS1 Composite Spectrum":"(243.1229, 1021.59)(260.1459, 1977.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H22 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H24 N4 O6","Annotations":"[ C8 H24 N4 O6, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H24 N4 O6","Ionization mode":"+","Mass":"272.1697","Retention Time":"2.782","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(295.1593, 581.15)(273.1769, 1906.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H24 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H13 N8","Annotations":"[ C9 H13 N8, overall=36.98, db=0.00, mfg=73.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H13 N8","Ionization mode":"+","Mass":"233.1269","Retention Time":"2.969","Score":"36.98","KEGG ID":"","MS1 Composite Spectrum":"(256.1179, 1099.39)(234.1339, 4748.8)(235.1361, 989.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H17 N3 O +5.614","Annotations":"[ C9 H17 N3 O, overall=42.99, db=0.00, mfg=85.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H17 N3 O +5.614","Ionization mode":"+","Mass":"183.1372","Retention Time":"5.614","Score":"42.99","KEGG ID":"","MS1 Composite Spectrum":"(184.1445, 9196.42)(185.1477, 812.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H18 N2 O +9.391","Annotations":"[ C9 H18 N2 O, overall=23.66, db=0.00, mfg=47.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H18 N2 O +9.391","Ionization mode":"+","Mass":"170.1418","Retention Time":"9.391","Score":"23.66","KEGG ID":"","MS1 Composite Spectrum":"(171.1497, 1151.71)(188.1755, 4268.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H19 N5 S","Annotations":"[ C9 H19 N5 S, overall=23.38, db=0.00, mfg=46.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H19 N5 S","Ionization mode":"+","Mass":"229.1344","Retention Time":"1.201","Score":"23.38","KEGG ID":"","MS1 Composite Spectrum":"(252.1258, 899.44)(230.1406, 1844.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H7 Cl N4 O","Annotations":"[ C9 H7 Cl N4 O, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H7 Cl N4 O","Ionization mode":"+","Mass":"222.032","Retention Time":"2.148","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(223.0395, 1961.27)(240.0647, 759.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 Cl N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Canthiumine +1.508","Annotations":"Canthiumine [ C33 H36 N4 O4, overall=56.83, db=56.83, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ]","CAS Number":"26195-90-4","ChEBI ID":"","Compound Name":"Canthiumine +1.508","Ionization mode":"+","Mass":"569.3022","Retention Time":"1.508","Score":"56.83","KEGG ID":"C10000","MS1 Composite Spectrum":"(570.3095, 3869.43)(571.3155, 1560.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Capillartemisin A","Annotations":"Capillartemisin A [ C19 H24 O4, overall=73.06, db=73.06, 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":"338.1487","Retention Time":"2.93","Score":"73.06","KEGG ID":"C17789","MS1 Composite Spectrum":"(339.1559, 2882.03)(340.1589, 814.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Capillartemisin B +2.004","Annotations":"Capillartemisin B [ C19 H24 O4, overall=47.18, db=47.18, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ]","CAS Number":"85819-51-8","ChEBI ID":"","Compound Name":"Capillartemisin B +2.004","Ionization mode":"+","Mass":"316.1675","Retention Time":"2.004","Score":"47.18","KEGG ID":"C17795","MS1 Composite Spectrum":"(339.1548, 1187.38)(317.1751, 2162.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Capsaicin","Annotations":"Capsaicin [ C18 H29 N O3, overall=98.91, db=98.91, Lipid ID=LMFA08020085, METLIN ID=75467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Capsaicin","Ionization mode":"+","Mass":"307.2149","Retention Time":"1.682","Score":"98.91","KEGG ID":"","MS1 Composite Spectrum":"(308.2226, 933.17)(325.2487, 33523.3)(326.2523, 6639.9)(327.2546, 1282.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H29 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020085"},{"Metabolite":"carbenicillin","Annotations":"carbenicillin [ C17 H18 N2 O6 S, overall=46.20, db=46.20, CAS ID=4697-36-3, KEGG ID=C06869, METLIN ID=3946 ]","CAS Number":"4697-36-3","ChEBI ID":"","Compound Name":"carbenicillin","Ionization mode":"+","Mass":"400.0728","Retention Time":"2.004","Score":"46.2","KEGG ID":"C06869","MS1 Composite Spectrum":"(401.0801, 1861.41)(402.0833, 836.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=69.38, db=69.38, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa","Ionization mode":"+","Mass":"226.0954","Retention Time":"3.896","Score":"69.38","KEGG ID":"C07562","MS1 Composite Spectrum":"(227.1033, 1795.22)(228.0995, 653.97)(229.1011, 516.15)(244.1288, 4489.93)(245.1321, 993.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carbofuran","Annotations":"Carbofuran [ C12 H15 N O3, overall=67.83, db=67.83, 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":"6.681","Score":"67.83","KEGG ID":"C14291","MS1 Composite Spectrum":"(222.1131, 3566.86)(223.1176, 783.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cardiogenol C +1.418","Annotations":"Cardiogenol C [ C13 H16 N4 O2, overall=53.77, db=53.77, CAS ID=671225-39-1, METLIN ID=64802 ]","CAS Number":"671225-39-1","ChEBI ID":"","Compound Name":"Cardiogenol C +1.418","Ionization mode":"+","Mass":"282.1107","Retention Time":"1.418","Score":"53.77","KEGG ID":"","MS1 Composite Spectrum":"(283.118, 2046.63)(284.1196, 760.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Caribine","Annotations":"Caribine [ C19 H22 N2 O3, overall=69.83, db=69.83, CAS ID=74483-60-6, KEGG ID=C08522, METLIN ID=67042 ]","CAS Number":"74483-60-6","ChEBI ID":"","Compound Name":"Caribine","Ionization mode":"+","Mass":"326.162","Retention Time":"1.443","Score":"69.83","KEGG ID":"C08522","MS1 Composite Spectrum":"(327.1693, 4504.26)(328.1712, 1277.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carolinianine","Annotations":"Carolinianine [ C16 H24 N2 O2, overall=65.16, db=65.16, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ]","CAS Number":"36101-39-0","ChEBI ID":"","Compound Name":"Carolinianine","Ionization mode":"+","Mass":"276.1841","Retention Time":"4.273","Score":"65.16","KEGG ID":"C09856","MS1 Composite Spectrum":"(277.1914, 4048.7)(278.1952, 1271.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol +1.264","Annotations":"Carteolol [ C16 H24 N2 O3, overall=49.98, db=49.98, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +1.264","Ionization mode":"+","Mass":"292.1818","Retention Time":"1.264","Score":"49.98","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.189, 2273.42)(294.1843, 1363.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol +4.863","Annotations":"Carteolol [ C16 H24 N2 O3, overall=86.08, db=86.08, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +4.863","Ionization mode":"+","Mass":"292.1786","Retention Time":"4.863","Score":"86.08","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1859, 4089.75)(294.1895, 754.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol +4.902","Annotations":"Carteolol [ C16 H24 N2 O3, overall=59.00, db=59.00, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol +4.902","Ionization mode":"+","Mass":"292.1785","Retention Time":"4.902","Score":"59","KEGG ID":"C06874","MS1 Composite Spectrum":"(293.1857, 3054.31)(294.1895, 1533.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Castanospermine","Annotations":"Castanospermine [ C8 H15 N O4, overall=54.42, db=54.42, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ]","CAS Number":"79831-76-8","ChEBI ID":"","Compound Name":"Castanospermine","Ionization mode":"+","Mass":"189.1005","Retention Time":"1.787","Score":"54.42","KEGG ID":"C02256","MS1 Composite Spectrum":"(190.1078, 4336.08)(191.1146, 857.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10464","Annotations":"CAY10464 [ C15 H12 Cl2 O, overall=47.39, db=47.39, CAS ID=688348-37-0, METLIN ID=44936 ]","CAS Number":"688348-37-0","ChEBI ID":"","Compound Name":"CAY10464","Ionization mode":"+","Mass":"295.0525","Retention Time":"1.337","Score":"47.39","KEGG ID":"","MS1 Composite Spectrum":"(296.0601, 2748.53)(591.1097, 912.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 Cl2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10492","Annotations":"CAY10492 [ C17 H22 N3 O2, overall=41.39, db=41.39, CAS ID=252978-89-5, METLIN ID=44967 ]","CAS Number":"252978-89-5","ChEBI ID":"","Compound Name":"CAY10492","Ionization mode":"+","Mass":"300.1712","Retention Time":"3.073","Score":"41.39","KEGG ID":"","MS1 Composite Spectrum":"(323.1622, 1603.84)(301.1771, 2251.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10492 +1.611","Annotations":"CAY10492 [ C17 H22 N3 O2, overall=61.90, db=61.90, CAS ID=252978-89-5, METLIN ID=44967 ]","CAS Number":"252978-89-5","ChEBI ID":"","Compound Name":"CAY10492 +1.611","Ionization mode":"+","Mass":"300.171","Retention Time":"1.611","Score":"61.9","KEGG ID":"","MS1 Composite Spectrum":"(301.1783, 2387.53)(302.1807, 882.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10514","Annotations":"CAY10514 [ C20 H28 O4, overall=72.57, db=72.57, 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":"4.873","Score":"72.57","KEGG ID":"","MS1 Composite Spectrum":"(333.2079, 4653.71)(334.2077, 1007.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10580","Annotations":"CAY10580 [ C19 H35 N O4, overall=57.58, db=57.58, CAS ID=64054-40-6, METLIN ID=45720 ]","CAS Number":"64054-40-6","ChEBI ID":"","Compound Name":"CAY10580","Ionization mode":"+","Mass":"341.2547","Retention Time":"1.126","Score":"57.58","KEGG ID":"","MS1 Composite Spectrum":"(342.2619, 4154.99)(343.2654, 1393.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H35 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CBHA","Annotations":"CBHA [ C10 H10 N2 O4, overall=59.42, db=59.42, CAS ID=174664-65-4, METLIN ID=44839 ]","CAS Number":"174664-65-4","ChEBI ID":"","Compound Name":"CBHA","Ionization mode":"+","Mass":"239.0907","Retention Time":"4.004","Score":"59.42","KEGG ID":"","MS1 Composite Spectrum":"(240.0979, 2586.85)(241.1016, 808.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cerivastatin","Annotations":"Cerivastatin [ C26 H34 F N O5, overall=60.72, db=60.72, CAS ID=145599-86-6, KEGG ID=C07966, METLIN ID=66775 ]","CAS Number":"145599-86-6","ChEBI ID":"","Compound Name":"Cerivastatin","Ionization mode":"+","Mass":"481.222","Retention Time":"2.846","Score":"60.72","KEGG ID":"C07966","MS1 Composite Spectrum":"(482.2293, 1609.24)(483.2309, 721.96)(484.2424, 996.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 F N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chalcomycin","Annotations":"Chalcomycin [ C35 H56 O14, overall=63.16, db=63.16, CAS ID=20283-48-1, KEGG ID=C15678, METLIN ID=71013 ]","CAS Number":"20283-48-1","ChEBI ID":"","Compound Name":"Chalcomycin","Ionization mode":"+","Mass":"717.3944","Retention Time":"1.068","Score":"63.16","KEGG ID":"C15678","MS1 Composite Spectrum":"(718.4016, 2091.73)(719.4038, 1043.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H56 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chamazulene +1.572","Annotations":"Chamazulene [ C14 H16, overall=41.97, db=41.97, KEGG ID=C09633, METLIN ID=41200 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chamazulene +1.572","Ionization mode":"+","Mass":"184.1257","Retention Time":"1.572","Score":"41.97","KEGG ID":"C09633","MS1 Composite Spectrum":"(185.1314, 1238.5)(369.2609, 949.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorbufam","Annotations":"Chlorbufam [ C11 H10 Cl N O2, overall=51.28, db=51.28, CAS ID=1967-16-4, KEGG ID=C19060, METLIN ID=72808 ]","CAS Number":"1967-16-4","ChEBI ID":"","Compound Name":"Chlorbufam","Ionization mode":"+","Mass":"240.0675","Retention Time":"1.042","Score":"51.28","KEGG ID":"C19060","MS1 Composite Spectrum":"(241.0748, 3185.92)(242.0751, 640.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 Cl N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chloromethiuron","Annotations":"Chloromethiuron [ C10 H13 Cl N2 S, overall=55.51, db=55.51, CAS ID=28217-97-2, KEGG ID=C19026, METLIN ID=72777 ]","CAS Number":"28217-97-2","ChEBI ID":"","Compound Name":"Chloromethiuron","Ionization mode":"+","Mass":"245.0744","Retention Time":"1.575","Score":"55.51","KEGG ID":"C19026","MS1 Composite Spectrum":"(246.0817, 2961.69)(247.0841, 652.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 Cl N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ciclopirox +6.818","Annotations":"ciclopirox [ C12 H17 N O2, overall=54.44, db=54.44, CAS ID=29342-05-0, METLIN ID=3961 ]","CAS Number":"29342-05-0","ChEBI ID":"","Compound Name":"ciclopirox +6.818","Ionization mode":"+","Mass":"207.1267","Retention Time":"6.818","Score":"54.44","KEGG ID":"","MS1 Composite Spectrum":"(208.134, 2972.18)(209.1352, 1064.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cilazapril","Annotations":"Cilazapril [ C22 H31 N3 O5, overall=67.49, db=67.49, CAS ID=92077-78-6, KEGG ID=C11693, METLIN ID=1748 ]","CAS Number":"92077-78-6","ChEBI ID":"","Compound Name":"Cilazapril","Ionization mode":"+","Mass":"417.2254","Retention Time":"6.487","Score":"67.49","KEGG ID":"C11693","MS1 Composite Spectrum":"(418.2327, 1705.15)(419.2379, 592.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinchonidinone","Annotations":"Cinchonidinone [ C19 H20 N2 O, overall=63.60, db=63.60, KEGG ID=C16846, METLIN ID=71382 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinchonidinone","Ionization mode":"+","Mass":"314.1412","Retention Time":"8.932","Score":"63.6","KEGG ID":"C16846","MS1 Composite Spectrum":"(315.1485, 3415.43)(316.1517, 1049.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinnamodial","Annotations":"Cinnamodial [ C17 H24 O5, overall=53.43, db=53.43, CAS ID=23599-45-3, KEGG ID=C09638, METLIN ID=67857 ]","CAS Number":"23599-45-3","ChEBI ID":"","Compound Name":"Cinnamodial","Ionization mode":"+","Mass":"325.1898","Retention Time":"1.728","Score":"53.43","KEGG ID":"C09638","MS1 Composite Spectrum":"(326.1971, 2366.05)(327.2013, 1476.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ciprofloxacin","Annotations":"Ciprofloxacin [ C17 H18 F N3 O3, overall=56.52, db=56.52, CAS ID=85721-33-1, KEGG ID=C05349, METLIN ID=1772 ]","CAS Number":"85721-33-1","ChEBI ID":"","Compound Name":"Ciprofloxacin","Ionization mode":"+","Mass":"348.1595","Retention Time":"2.487","Score":"56.52","KEGG ID":"C05349","MS1 Composite Spectrum":"(349.1668, 1756.85)(350.168, 705.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 F N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Zeatin +5.183","Annotations":"cis-Zeatin [ C10 H13 N5 O, overall=74.09, db=74.09, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Zeatin +5.183","Ionization mode":"+","Mass":"219.1125","Retention Time":"5.183","Score":"74.09","KEGG ID":"C15545","MS1 Composite Spectrum":"(220.1198, 3827.04)(221.123, 758.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Citrinin","Annotations":"Citrinin [ C13 H14 O5, overall=41.82, db=41.82, CAS ID=518-75-2, KEGG ID=C16765, METLIN ID=71325 ]","CAS Number":"518-75-2","ChEBI ID":"","Compound Name":"Citrinin","Ionization mode":"+","Mass":"267.1111","Retention Time":"6.512","Score":"41.82","KEGG ID":"C16765","MS1 Composite Spectrum":"(268.1184, 1775.6)(269.1156, 832.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Clionamide","Annotations":"Clionamide [ C19 H18 Br N3 O4, overall=48.14, db=48.14, CAS ID=68835-91-6, KEGG ID=C17092, METLIN ID=71553 ]","CAS Number":"68835-91-6","ChEBI ID":"","Compound Name":"Clionamide","Ionization mode":"+","Mass":"448.0757","Retention Time":"1.088","Score":"48.14","KEGG ID":"C17092","MS1 Composite Spectrum":"(449.0829, 3133.91)(450.0792, 1255.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 Br N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cobalt-precorrin 5A","Annotations":"Cobalt-precorrin 5A [ C45 H52 Co N4 O16, overall=42.98, db=42.98, CAS ID=, KEGG ID=C16242, METLIN ID=63949 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cobalt-precorrin 5A","Ionization mode":"+","Mass":"985.2592","Retention Time":"1.026","Score":"42.98","KEGG ID":"C16242","MS1 Composite Spectrum":"(986.2665, 3111.72)(987.2656, 1316.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H52 Co N4 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Codeine","Annotations":"Codeine [ C18 H21 N O3, overall=49.99, db=49.99, 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":"299.153","Retention Time":"1.221","Score":"49.99","KEGG ID":"C06174","MS1 Composite Spectrum":"(300.1603, 1736.78)(301.1588, 757.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O3","Frequency":"1","HMP ID":"HMDB04995","LMP ID":""},{"Metabolite":"Compound III(S)","Annotations":"Compound III(S) [ C22 H30 N2 O3, overall=26.84, db=26.84, KEGG ID=C06495, METLIN ID=66417 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Compound III(S)","Ionization mode":"+","Mass":"387.2547","Retention Time":"1.067","Score":"26.84","KEGG ID":"C06495","MS1 Composite Spectrum":"(388.262, 2580.55)(389.2685, 1307.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Confertifolin +1.234","Annotations":"Confertifolin [ C15 H22 O2, overall=47.07, db=47.07, CAS ID=1811-23-0, KEGG ID=C09376, METLIN ID=67643 ]","CAS Number":"1811-23-0","ChEBI ID":"","Compound Name":"Confertifolin +1.234","Ionization mode":"+","Mass":"234.1618","Retention Time":"1.234","Score":"47.07","KEGG ID":"C09376","MS1 Composite Spectrum":"(235.1689, 1527.39)(469.3319, 814.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Conhydrine +9.368","Annotations":"Conhydrine [ C8 H17 N O, overall=60.90, db=60.90, CAS ID=495-20-5, KEGG ID=C19983, METLIN ID=73470 ]","CAS Number":"495-20-5","ChEBI ID":"","Compound Name":"Conhydrine +9.368","Ionization mode":"+","Mass":"160.1574","Retention Time":"9.368","Score":"60.9","KEGG ID":"C19983","MS1 Composite Spectrum":"(161.1647, 5201.2)(162.1682, 1376.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Convoline +1.586","Annotations":"Convoline [ C16 H21 N O5, overall=47.41, db=47.41, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ]","CAS Number":"89783-61-9","ChEBI ID":"","Compound Name":"Convoline +1.586","Ionization mode":"+","Mass":"307.1409","Retention Time":"1.586","Score":"47.41","KEGG ID":"C10855","MS1 Composite Spectrum":"(308.149, 2160.82)(325.1719, 893.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Convoline +1.65","Annotations":"Convoline [ C16 H21 N O5, overall=47.61, db=47.61, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ]","CAS Number":"89783-61-9","ChEBI ID":"","Compound Name":"Convoline +1.65","Ionization mode":"+","Mass":"307.1409","Retention Time":"1.65","Score":"47.61","KEGG ID":"C10855","MS1 Composite Spectrum":"(308.1492, 1434.56)(325.1737, 1315.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coprine +5.741","Annotations":"Coprine [ C8 H14 N2 O4, overall=47.60, db=47.60, CAS ID=58919-61-2, KEGG ID=C08271, METLIN ID=66878 ]","CAS Number":"58919-61-2","ChEBI ID":"","Compound Name":"Coprine +5.741","Ionization mode":"+","Mass":"202.0955","Retention Time":"5.741","Score":"47.6","KEGG ID":"C08271","MS1 Composite Spectrum":"(225.0849, 976.27)(203.1027, 3760.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Corpaine","Annotations":"Corpaine [ C20 H19 N O6, overall=51.70, db=51.70, CAS ID=31002-20-7, KEGG ID=C09393, METLIN ID=67657 ]","CAS Number":"31002-20-7","ChEBI ID":"","Compound Name":"Corpaine","Ionization mode":"+","Mass":"391.103","Retention Time":"1.054","Score":"51.7","KEGG ID":"C09393","MS1 Composite Spectrum":"(392.1103, 2976.94)(393.1082, 1033.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H19 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cryptophorine","Annotations":"Cryptophorine [ C17 H27 N O, overall=67.03, db=67.03, CAS ID=56022-14-1, KEGG ID=C10139, METLIN ID=68146 ]","CAS Number":"56022-14-1","ChEBI ID":"","Compound Name":"Cryptophorine","Ionization mode":"+","Mass":"283.19","Retention Time":"5.476","Score":"67.03","KEGG ID":"C10139","MS1 Composite Spectrum":"(284.1973, 2555.03)(285.2014, 740.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cucumopine","Annotations":"Cucumopine [ C11 H13 N3 O6, overall=24.08, db=24.08, CAS ID=110342-24-0, KEGG ID=C08475, METLIN ID=67006 ]","CAS Number":"110342-24-0","ChEBI ID":"","Compound Name":"Cucumopine","Ionization mode":"+","Mass":"278.1238","Retention Time":"6.407","Score":"24.08","KEGG ID":"C08475","MS1 Composite Spectrum":"(301.1113, 2435.24)(279.1332, 1452.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyanofenphos","Annotations":"Cyanofenphos [ C15 H14 N O2 P S, overall=66.38, db=66.38, CAS ID=13067-93-1, KEGG ID=C18973, METLIN ID=72732 ]","CAS Number":"13067-93-1","ChEBI ID":"","Compound Name":"Cyanofenphos","Ionization mode":"+","Mass":"325.0305","Retention Time":"2.166","Score":"66.38","KEGG ID":"C18973","MS1 Composite Spectrum":"(326.0378, 2692.67)(327.0399, 706.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N O2 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cycleanine","Annotations":"Cycleanine [ C38 H42 N2 O6, overall=61.61, db=61.61, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ]","CAS Number":"518-94-5","ChEBI ID":"","Compound Name":"Cycleanine","Ionization mode":"+","Mass":"622.3003","Retention Time":"3.921","Score":"61.61","KEGG ID":"C17387","MS1 Composite Spectrum":"(623.3075, 4993.8)(624.3104, 1950.15)(625.3179, 1045.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H42 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cyclohexylammonium +4.773","Annotations":"cyclohexylammonium [ C6 H13 N, overall=48.57, db=48.57, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ]","CAS Number":"108-91-8","ChEBI ID":"","Compound Name":"cyclohexylammonium +4.773","Ionization mode":"+","Mass":"99.1047","Retention Time":"4.773","Score":"48.57","KEGG ID":"C00571","MS1 Composite Spectrum":"(100.112, 17490.03)(101.1121, 4359.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cyclohexylammonium +8.543","Annotations":"cyclohexylammonium [ C6 H13 N, overall=47.25, db=47.25, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ]","CAS Number":"108-91-8","ChEBI ID":"","Compound Name":"cyclohexylammonium +8.543","Ionization mode":"+","Mass":"99.1046","Retention Time":"8.543","Score":"47.25","KEGG ID":"C00571","MS1 Composite Spectrum":"(100.1119, 5438.79)(117.1384, 7442.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cymather aldehyde methyl ester +1.436","Annotations":"Cymather aldehyde methyl ester [ C12 H18 O3, overall=47.28, db=47.28, METLIN ID=65405 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cymather aldehyde methyl ester +1.436","Ionization mode":"+","Mass":"210.1249","Retention Time":"1.436","Score":"47.28","KEGG ID":"","MS1 Composite Spectrum":"(211.1326, 3271.36)(228.1579, 1666.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cynometrine","Annotations":"Cynometrine [ C16 H19 N3 O2, overall=48.92, db=48.92, CAS ID=50656-83-2, KEGG ID=C10587, METLIN ID=68408 ]","CAS Number":"50656-83-2","ChEBI ID":"","Compound Name":"Cynometrine","Ionization mode":"+","Mass":"307.1268","Retention Time":"2.05","Score":"48.92","KEGG ID":"C10587","MS1 Composite Spectrum":"(308.134, 3970.52)(309.1382, 1146.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cynometrine +2.098","Annotations":"Cynometrine [ C16 H19 N3 O2, overall=63.65, db=63.65, CAS ID=50656-83-2, KEGG ID=C10587, METLIN ID=68408 ]","CAS Number":"50656-83-2","ChEBI ID":"","Compound Name":"Cynometrine +2.098","Ionization mode":"+","Mass":"307.127","Retention Time":"2.098","Score":"63.65","KEGG ID":"C10587","MS1 Composite Spectrum":"(308.1342, 11424.56)(309.1366, 1945.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cynometrine +2.126","Annotations":"Cynometrine [ C16 H19 N3 O2, overall=62.04, db=62.04, CAS ID=50656-83-2, KEGG ID=C10587, METLIN ID=68408 ]","CAS Number":"50656-83-2","ChEBI ID":"","Compound Name":"Cynometrine +2.126","Ionization mode":"+","Mass":"307.1268","Retention Time":"2.126","Score":"62.04","KEGG ID":"C10587","MS1 Composite Spectrum":"(308.1341, 12076.15)(309.1366, 1938.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyromazine","Annotations":"Cyromazine [ C6 H10 N6, overall=44.76, db=44.76, CAS ID=66215-27-8, KEGG ID=C14147, METLIN ID=69834 ]","CAS Number":"66215-27-8","ChEBI ID":"","Compound Name":"Cyromazine","Ionization mode":"+","Mass":"166.0974","Retention Time":"1.113","Score":"44.76","KEGG ID":"C14147","MS1 Composite Spectrum":"(167.1047, 4062.18)(350.2292, 645.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Asn His","Annotations":"Cys Asn His [ C13 H20 N6 O5 S, overall=56.82, db=56.82, METLIN ID=20723 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Asn His","Ionization mode":"+","Mass":"372.1225","Retention Time":"1.388","Score":"56.82","KEGG ID":"","MS1 Composite Spectrum":"(373.1298, 2064.3)(374.1308, 965.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-1-Piperideine-2-carboxylic acid","Annotations":"D-1-Piperideine-2-carboxylic acid [ C6 H9 N O2, overall=53.09, db=53.09, CAS ID=2756-89-0, KEGG ID=C01258, METLIN ID=5992, HMP ID=HMDB01084 ]","CAS Number":"2756-89-0","ChEBI ID":"","Compound Name":"D-1-Piperideine-2-carboxylic acid","Ionization mode":"+","Mass":"127.0647","Retention Time":"6.279","Score":"53.09","KEGG ID":"C01258","MS1 Composite Spectrum":"(128.072, 4403.66)(129.0738, 853.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O2","Frequency":"1","HMP ID":"HMDB01084","LMP ID":""},{"Metabolite":"DAN-1 EE","Annotations":"DAN-1 EE [ C20 H20 N2 O2, overall=74.25, db=74.25, METLIN ID=64880 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DAN-1 EE","Ionization mode":"+","Mass":"320.1509","Retention Time":"6.528","Score":"74.25","KEGG ID":"","MS1 Composite Spectrum":"(321.1582, 3678.77)(322.1649, 892.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DAUDA","Annotations":"DAUDA [ C23 H34 N2 O4 S, overall=47.27, db=47.27, CAS ID=73025-02-2, METLIN ID=44899 ]","CAS Number":"73025-02-2","ChEBI ID":"","Compound Name":"DAUDA","Ionization mode":"+","Mass":"434.228","Retention Time":"1.414","Score":"47.27","KEGG ID":"","MS1 Composite Spectrum":"(435.2353, 1433.8)(436.2267, 1133.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Camphorsulfonate","Annotations":"D-Camphorsulfonate [ C10 H16 O4 S, overall=26.36, db=26.36, 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":"249.1044","Retention Time":"6.326","Score":"26.36","KEGG ID":"D00612","MS1 Composite Spectrum":"(250.1117, 3895.41)(251.1249, 986.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deamino-?-keto-demethylphosphinothricin","Annotations":"Deamino-?-keto-demethylphosphinothricin [ C4 H7 O5 P, overall=36.76, db=36.76, CAS ID=, KEGG ID=C17948, METLIN ID=63599 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deamino-?-keto-demethylphosphinothricin","Ionization mode":"+","Mass":"166.0056","Retention Time":"8.525","Score":"36.76","KEGG ID":"C17948","MS1 Composite Spectrum":"(167.0128, 4404.46)(168.0162, 1040.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Debromohymenialdisine","Annotations":"Debromohymenialdisine [ C11 H11 N5 O2, overall=58.27, db=58.27, KEGG ID=C19897, METLIN ID=73418 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Debromohymenialdisine","Ionization mode":"+","Mass":"262.1162","Retention Time":"6.446","Score":"58.27","KEGG ID":"C19897","MS1 Composite Spectrum":"(263.1235, 2926.57)(264.1305, 731.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"decanamide +4.133","Annotations":"decanamide [ C10 H21 N O, overall=58.58, db=58.58, Lipid ID=LMFA08010005, METLIN ID=46554 ]","CAS Number":"","ChEBI ID":"","Compound Name":"decanamide +4.133","Ionization mode":"+","Mass":"171.1619","Retention Time":"4.133","Score":"58.58","KEGG ID":"","MS1 Composite Spectrum":"(172.1691, 2174.02)(173.1725, 806.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N O","Frequency":"1","HMP ID":"","LMP ID":"LMFA08010005"},{"Metabolite":"Decanoyl m-Nitroaniline","Annotations":"Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=59.22, db=59.22, CAS ID=72298-61-4, METLIN ID=64925 ]","CAS Number":"72298-61-4","ChEBI ID":"","Compound Name":"Decanoyl m-Nitroaniline","Ionization mode":"+","Mass":"314.158","Retention Time":"4.575","Score":"59.22","KEGG ID":"","MS1 Composite Spectrum":"(315.1653, 2275.95)(316.1791, 678.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydrojuvabione","Annotations":"Dehydrojuvabione [ C16 H24 O3, overall=60.25, db=60.25, CAS ID=16060-78-9, KEGG ID=C09657, METLIN ID=67865 ]","CAS Number":"16060-78-9","ChEBI ID":"","Compound Name":"Dehydrojuvabione","Ionization mode":"+","Mass":"286.1533","Retention Time":"6.928","Score":"60.25","KEGG ID":"C09657","MS1 Composite Spectrum":"(287.1606, 2087.15)(288.1667, 619.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Delcorine +1.282","Annotations":"Delcorine [ C26 H41 N O7, overall=58.69, db=58.69, CAS ID=52358-55-1, KEGG ID=C08675, METLIN ID=67110 ]","CAS Number":"52358-55-1","ChEBI ID":"","Compound Name":"Delcorine +1.282","Ionization mode":"+","Mass":"479.2895","Retention Time":"1.282","Score":"58.69","KEGG ID":"C08675","MS1 Composite Spectrum":"(480.2968, 2759.9)(481.3011, 1224.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"delta-Guanidinovaleric acid","Annotations":"delta-Guanidinovaleric acid [ C6 H13 N3 O2, overall=44.38, db=44.38, CAS ID=462-93-1, KEGG ID=C13688, METLIN ID=69638 ]","CAS Number":"462-93-1","ChEBI ID":"","Compound Name":"delta-Guanidinovaleric acid","Ionization mode":"+","Mass":"159.1004","Retention Time":"6.058","Score":"44.38","KEGG ID":"C13688","MS1 Composite Spectrum":"(160.1077, 8886.45)(161.1017, 1642.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxycytidine +7.743","Annotations":"Deoxycytidine [ C9 H13 N3 O4, overall=53.14, db=53.14, CAS ID=951-77-9, KEGG ID=C00881, METLIN ID=3367, HMP ID=HMDB00014 ]","CAS Number":"951-77-9","ChEBI ID":"","Compound Name":"Deoxycytidine +7.743","Ionization mode":"+","Mass":"227.0909","Retention Time":"7.743","Score":"53.14","KEGG ID":"C00881","MS1 Composite Spectrum":"(228.0982, 2610.55)(229.0987, 1016.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O4","Frequency":"1","HMP ID":"HMDB00014","LMP ID":""},{"Metabolite":"Desmethyldeschlorobenzoyl Indomethacin","Annotations":"Desmethyldeschlorobenzoyl Indomethacin [ C10 H9 N O3, overall=75.17, db=75.17, CAS ID=71982-15-5, METLIN ID=828 ]","CAS Number":"71982-15-5","ChEBI ID":"","Compound Name":"Desmethyldeschlorobenzoyl Indomethacin","Ionization mode":"+","Mass":"191.0586","Retention Time":"2.215","Score":"75.17","KEGG ID":"","MS1 Composite Spectrum":"(192.0659, 4806.54)(193.0691, 889.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylpirenzepine +1.578","Annotations":"Desmethylpirenzepine [ C18 H19 N5 O2, overall=64.05, db=64.05, CAS ID=63257-31-8, METLIN ID=1975 ]","CAS Number":"63257-31-8","ChEBI ID":"","Compound Name":"Desmethylpirenzepine +1.578","Ionization mode":"+","Mass":"337.1543","Retention Time":"1.578","Score":"64.05","KEGG ID":"","MS1 Composite Spectrum":"(338.1616, 2867.52)(339.1604, 875.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dexnorfenfluramine","Annotations":"Dexnorfenfluramine [ C10 H12 F3 N, overall=69.31, db=69.31, CAS ID=19036-73-8, METLIN ID=1957 ]","CAS Number":"19036-73-8","ChEBI ID":"","Compound Name":"Dexnorfenfluramine","Ionization mode":"+","Mass":"203.0914","Retention Time":"6.97","Score":"69.31","KEGG ID":"","MS1 Composite Spectrum":"(204.0987, 3078.19)(205.1014, 611.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 F3 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"dexpanthenol +6.741","Annotations":"dexpanthenol [ C9 H19 N O4, overall=46.36, db=46.36, CAS ID=81-13-0, KEGG ID=C05944, METLIN ID=3978 ]","CAS Number":"81-13-0","ChEBI ID":"","Compound Name":"dexpanthenol +6.741","Ionization mode":"+","Mass":"205.1329","Retention Time":"6.741","Score":"46.36","KEGG ID":"C05944","MS1 Composite Spectrum":"(228.1231, 2995.5)(206.1392, 3566.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DG(14:1(9Z)/14:1(9Z)/0:0)","Annotations":"DG(14:1(9Z)/14:1(9Z)/0:0) [ C31 H56 O5, overall=72.86, db=72.86, METLIN ID=58673, HMP ID=HMDB07038 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(14:1(9Z)/14:1(9Z)/0:0)","Ionization mode":"+","Mass":"525.439","Retention Time":"3.853","Score":"72.86","KEGG ID":"","MS1 Composite Spectrum":"(526.4462, 6689.48)(527.448, 2483.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H56 O5","Frequency":"1","HMP ID":"HMDB07038","LMP ID":""},{"Metabolite":"DG(16:0/22:2(13Z,16Z)/0:0)[iso2]","Annotations":"DG(16:0/22:2(13Z,16Z)/0:0)[iso2] [ C41 H76 O5, overall=56.45, db=56.45, Lipid ID=LMGL02010127, CAS ID=, METLIN ID=4436 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(16:0/22:2(13Z,16Z)/0:0)[iso2]","Ionization mode":"+","Mass":"665.5988","Retention Time":"3.717","Score":"56.45","KEGG ID":"","MS1 Composite Spectrum":"(666.606, 3320.0)(667.6084, 1745.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H76 O5","Frequency":"1","HMP ID":"","LMP ID":"LMGL02010127"},{"Metabolite":"DG(16:1(9Z)/14:1(9Z)/0:0)","Annotations":"DG(16:1(9Z)/14:1(9Z)/0:0) [ C33 H60 O5, overall=76.58, db=76.58, METLIN ID=58741, HMP ID=HMDB07125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(16:1(9Z)/14:1(9Z)/0:0)","Ionization mode":"+","Mass":"553.4704","Retention Time":"3.82","Score":"76.58","KEGG ID":"","MS1 Composite Spectrum":"(554.4776, 4200.21)(555.4809, 1452.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H60 O5","Frequency":"1","HMP ID":"HMDB07125","LMP ID":""},{"Metabolite":"DG(18:1(9Z)/22:1(13Z)/0:0)[iso2]","Annotations":"DG(18:1(9Z)/22:1(13Z)/0:0)[iso2] [ C43 H80 O5, overall=67.56, db=67.56, Lipid ID=LMGL02010169, CAS ID=, METLIN ID=4511 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:1(9Z)/22:1(13Z)/0:0)[iso2]","Ionization mode":"+","Mass":"693.6271","Retention Time":"3.712","Score":"67.56","KEGG ID":"","MS1 Composite Spectrum":"(694.6343, 2044.53)(695.637, 988.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H80 O5","Frequency":"1","HMP ID":"","LMP ID":"LMGL02010169"},{"Metabolite":"D-Glutamine +7.103","Annotations":"D-Glutamine [ C5 H10 N2 O3, overall=47.53, db=47.53, CAS ID=5959-95-5, KEGG ID=C00819, METLIN ID=63630 ]","CAS Number":"5959-95-5","ChEBI ID":"","Compound Name":"D-Glutamine +7.103","Ionization mode":"+","Mass":"146.0697","Retention Time":"7.103","Score":"47.53","KEGG ID":"C00819","MS1 Composite Spectrum":"(147.0763, 1244.53)(293.1498, 928.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diacetyl +7.476","Annotations":"Diacetyl [ C4 H6 O2, overall=69.59, db=69.59, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ]","CAS Number":"431-03-8","ChEBI ID":"","Compound Name":"Diacetyl +7.476","Ionization mode":"+","Mass":"86.0368","Retention Time":"7.476","Score":"69.59","KEGG ID":"C00741","MS1 Composite Spectrum":"(87.0441, 15508.61)(88.0476, 2095.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O2","Frequency":"1","HMP ID":"HMDB03407","LMP ID":""},{"Metabolite":"Dibekacin","Annotations":"Dibekacin [ C18 H37 N5 O8, overall=54.23, db=54.23, CAS ID=34493-98-6, METLIN ID=44334 ]","CAS Number":"34493-98-6","ChEBI ID":"","Compound Name":"Dibekacin","Ionization mode":"+","Mass":"468.2891","Retention Time":"7.504","Score":"54.23","KEGG ID":"","MS1 Composite Spectrum":"(469.2963, 766.49)(470.2995, 852.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dibekacin +3.748","Annotations":"Dibekacin [ C18 H37 N5 O8, overall=76.32, db=76.32, CAS ID=34493-98-6, METLIN ID=44334 ]","CAS Number":"34493-98-6","ChEBI ID":"","Compound Name":"Dibekacin +3.748","Ionization mode":"+","Mass":"468.289","Retention Time":"3.748","Score":"76.32","KEGG ID":"","MS1 Composite Spectrum":"(469.2963, 4909.08)(470.3, 957.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H37 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethofencarb","Annotations":"Diethofencarb [ C14 H21 N O4, overall=54.82, db=54.82, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ]","CAS Number":"87130-20-9","ChEBI ID":"","Compound Name":"Diethofencarb","Ionization mode":"+","Mass":"289.1286","Retention Time":"6.498","Score":"54.82","KEGG ID":"C11077","MS1 Composite Spectrum":"(290.1358, 2329.58)(291.144, 680.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +6.216","Annotations":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=41.00, db=41.00, KEGG ID=C04587, METLIN ID=66217 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +6.216","Ionization mode":"+","Mass":"221.1267","Retention Time":"6.216","Score":"41","KEGG ID":"C04587","MS1 Composite Spectrum":"(222.134, 2171.5)(223.1407, 827.24)(224.1281, 1056.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylcarbamazine N-Oxide","Annotations":"Diethylcarbamazine N-Oxide [ C10 H21 N3 O2, overall=62.95, db=62.95, CAS ID=34812-73-2, METLIN ID=2005 ]","CAS Number":"34812-73-2","ChEBI ID":"","Compound Name":"Diethylcarbamazine N-Oxide","Ionization mode":"+","Mass":"215.1631","Retention Time":"7.037","Score":"62.95","KEGG ID":"","MS1 Composite Spectrum":"(216.1704, 4333.24)(217.1731, 1177.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"diginatigenin","Annotations":"diginatigenin [ C23 H34 O6, overall=47.17, db=47.17, Lipid ID=LMST01120002, METLIN ID=57772 ]","CAS Number":"","ChEBI ID":"","Compound Name":"diginatigenin","Ionization mode":"+","Mass":"406.2345","Retention Time":"1.349","Score":"47.17","KEGG ID":"","MS1 Composite Spectrum":"(407.2424, 1320.07)(813.4723, 951.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST01120002"},{"Metabolite":"Digitoxigenin","Annotations":"Digitoxigenin [ C23 H34 O4, overall=62.43, db=62.43, Lipid ID=LMST01120001, CAS ID=143-62-4, METLIN ID=2045 ]","CAS Number":"143-62-4","ChEBI ID":"","Compound Name":"Digitoxigenin","Ionization mode":"+","Mass":"374.2456","Retention Time":"3.254","Score":"62.43","KEGG ID":"","MS1 Composite Spectrum":"(375.2528, 2639.66)(376.2554, 1107.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST01120001"},{"Metabolite":"Dihydro-7-Desacetyldeoxygedunin","Annotations":"Dihydro-7-Desacetyldeoxygedunin [ C26 H34 O5, overall=63.01, db=63.01, CAS ID=, METLIN ID=43755 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydro-7-Desacetyldeoxygedunin","Ionization mode":"+","Mass":"426.2405","Retention Time":"1.905","Score":"63.01","KEGG ID":"","MS1 Composite Spectrum":"(427.2478, 2564.76)(428.2502, 1131.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroanhydrorhodovibrine/ Dihydromethoxylycopene","Annotations":"Dihydroanhydrorhodovibrine/ Dihydromethoxylycopene [ C41 H60 O, overall=61.91, db=61.91, Lipid ID=LMPR01070138, KEGG ID=C15886, METLIN ID=41393 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroanhydrorhodovibrine/ Dihydromethoxylycopene","Ionization mode":"+","Mass":"585.4912","Retention Time":"1.078","Score":"61.91","KEGG ID":"C15886","MS1 Composite Spectrum":"(586.4984, 1625.09)(587.5038, 887.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H60 O","Frequency":"1","HMP ID":"","LMP ID":"LMPR01070138"},{"Metabolite":"Dihydropicromycin","Annotations":"Dihydropicromycin [ C28 H49 N O8, overall=47.75, db=47.75, CAS ID=27656-56-0, KEGG ID=C15755, METLIN ID=71086 ]","CAS Number":"27656-56-0","ChEBI ID":"","Compound Name":"Dihydropicromycin","Ionization mode":"+","Mass":"527.3476","Retention Time":"1.347","Score":"47.75","KEGG ID":"C15755","MS1 Composite Spectrum":"(528.3548, 1328.07)(529.3494, 1162.98)(530.3669, 1896.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H49 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxymelphalan +7.351","Annotations":"Dihydroxymelphalan [ C13 H20 N2 O4, overall=56.20, db=56.20, CAS ID=72143-20-5, METLIN ID=1126 ]","CAS Number":"72143-20-5","ChEBI ID":"","Compound Name":"Dihydroxymelphalan +7.351","Ionization mode":"+","Mass":"268.1419","Retention Time":"7.351","Score":"56.2","KEGG ID":"","MS1 Composite Spectrum":"(269.1492, 2516.13)(270.151, 907.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diisopropyl sulfate +1.59","Annotations":"Diisopropyl sulfate [ C6 H14 O4 S, overall=45.42, db=45.42, CAS ID=2973-10-6, KEGG ID=C19230, METLIN ID=72953 ]","CAS Number":"10/6/2973","ChEBI ID":"","Compound Name":"Diisopropyl sulfate +1.59","Ionization mode":"+","Mass":"199.0854","Retention Time":"1.59","Score":"45.42","KEGG ID":"C19230","MS1 Composite Spectrum":"(200.0926, 3808.41)(201.1027, 899.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dikegulac","Annotations":"Dikegulac [ C12 H18 O7, overall=45.12, db=45.12, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ]","CAS Number":"18467-77-1","ChEBI ID":"","Compound Name":"Dikegulac","Ionization mode":"+","Mass":"274.106","Retention Time":"2.267","Score":"45.12","KEGG ID":"C18825","MS1 Composite Spectrum":"(275.1131, 987.19)(292.1399, 2153.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DIMBOA","Annotations":"DIMBOA [ C9 H9 N O5, overall=27.62, db=27.62, CAS ID=15893-52-4, KEGG ID=C04720, METLIN ID=66248 ]","CAS Number":"15893-52-4","ChEBI ID":"","Compound Name":"DIMBOA","Ionization mode":"+","Mass":"211.0458","Retention Time":"6.068","Score":"27.62","KEGG ID":"C04720","MS1 Composite Spectrum":"(234.0355, 941.07)(212.053, 3493.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimebolin +1.339","Annotations":"Dimebolin [ C21 H25 N3, overall=60.41, db=60.41, CAS ID=3613-73-8, METLIN ID=45332 ]","CAS Number":"3613-73-8","ChEBI ID":"","Compound Name":"Dimebolin +1.339","Ionization mode":"+","Mass":"168.1154","Retention Time":"1.339","Score":"60.41","KEGG ID":"","MS1 Composite Spectrum":"(169.1224, 954.52)(337.2382, 1606.4)(338.2401, 661.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimepiperate","Annotations":"Dimepiperate [ C15 H21 N O S, overall=25.58, db=25.58, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ]","CAS Number":"61432-55-1","ChEBI ID":"","Compound Name":"Dimepiperate","Ionization mode":"+","Mass":"263.1372","Retention Time":"6.695","Score":"25.58","KEGG ID":"C14571","MS1 Composite Spectrum":"(264.1444, 1959.9)(281.1709, 674.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimetacrine","Annotations":"Dimetacrine [ C20 H26 N2, overall=80.95, db=80.95, CAS ID=3759-07-7, KEGG ID=C12959, METLIN ID=69516 ]","CAS Number":"7/7/3759","ChEBI ID":"","Compound Name":"Dimetacrine","Ionization mode":"+","Mass":"294.2084","Retention Time":"1.104","Score":"80.95","KEGG ID":"C12959","MS1 Composite Spectrum":"(295.2157, 8391.83)(296.2202, 1887.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethachlor +4.159","Annotations":"Dimethachlor [ C13 H18 Cl N O2, overall=56.00, db=56.00, CAS ID=50563-36-5, KEGG ID=C18718, METLIN ID=72494 ]","CAS Number":"50563-36-5","ChEBI ID":"","Compound Name":"Dimethachlor +4.159","Ionization mode":"+","Mass":"255.1035","Retention Time":"4.159","Score":"56","KEGG ID":"C18718","MS1 Composite Spectrum":"(256.1108, 4514.71)(257.1142, 1033.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 Cl N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylaminoethyl reserpilinate +6.059","Annotations":"Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=39.85, db=39.85, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ]","CAS Number":"3735-84-0","ChEBI ID":"","Compound Name":"Dimethylaminoethyl reserpilinate +6.059","Ionization mode":"+","Mass":"469.2619","Retention Time":"6.059","Score":"39.85","KEGG ID":"C13441","MS1 Composite Spectrum":"(470.2669, 1184.03)(956.5624, 1016.65)(957.5656, 783.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H35 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +1.464","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=51.37, db=51.37, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +1.464","Ionization mode":"+","Mass":"294.148","Retention Time":"1.464","Score":"51.37","KEGG ID":"C19704","MS1 Composite Spectrum":"(295.1548, 551.04)(589.3036, 1360.91)(590.3082, 934.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin +2.467","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=77.44, db=77.44, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin +2.467","Ionization mode":"+","Mass":"588.2945","Retention Time":"2.467","Score":"77.44","KEGG ID":"C19704","MS1 Composite Spectrum":"(589.3018, 6529.64)(590.3054, 2133.08)(591.313, 1106.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diphenidol","Annotations":"Diphenidol [ C21 H27 N O, overall=60.06, db=60.06, CAS ID=972-02-1, KEGG ID=C06961, METLIN ID=66565 ]","CAS Number":"972-02-1","ChEBI ID":"","Compound Name":"Diphenidol","Ionization mode":"+","Mass":"331.1909","Retention Time":"1.471","Score":"60.06","KEGG ID":"C06961","MS1 Composite Spectrum":"(332.1982, 3568.14)(333.2032, 1452.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Disinomenine","Annotations":"Disinomenine [ C38 H44 N2 O8, overall=42.63, db=42.63, KEGG ID=C16954, METLIN ID=71457 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Disinomenine","Ionization mode":"+","Mass":"656.3072","Retention Time":"2.778","Score":"42.63","KEGG ID":"C16954","MS1 Composite Spectrum":"(679.2971, 1464.01)(657.3128, 895.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H44 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dithiopyr","Annotations":"Dithiopyr [ C15 H16 F5 N O2 S2, overall=55.43, db=55.43, CAS ID=97886-45-8, KEGG ID=C18826, METLIN ID=72591 ]","CAS Number":"97886-45-8","ChEBI ID":"","Compound Name":"Dithiopyr","Ionization mode":"+","Mass":"418.0794","Retention Time":"0.722","Score":"55.43","KEGG ID":"C18826","MS1 Composite Spectrum":"(419.0867, 2480.02)(420.0897, 918.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 F5 N O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Divinylchlorophyll a","Annotations":"Divinylchlorophyll a [ C55 H70 Mg N4 O5, overall=73.46, db=73.46, CAS ID=, KEGG ID=C11850, METLIN ID=63919 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Divinylchlorophyll a","Ionization mode":"+","Mass":"907.5446","Retention Time":"1.787","Score":"73.46","KEGG ID":"C11850","MS1 Composite Spectrum":"(908.5519, 6348.42)(909.5558, 3688.15)(910.5578, 1160.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H70 Mg N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DL-Cycloserine","Annotations":"DL-Cycloserine [ C3 H6 N2 O2, overall=47.62, db=47.62, CAS ID=68-39-3, KEGG ID=C06682, METLIN ID=66492 ]","CAS Number":"68-39-3","ChEBI ID":"","Compound Name":"DL-Cycloserine","Ionization mode":"+","Mass":"102.0429","Retention Time":"6.617","Score":"47.62","KEGG ID":"C06682","MS1 Composite Spectrum":"(125.0319, 671.46)(103.0502, 1877.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DL-Methionine sulfoxide","Annotations":"DL-Methionine sulfoxide [ C5 H11 N O3 S, overall=67.10, db=67.10, 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":"165.0462","Retention Time":"7.643","Score":"67.1","KEGG ID":"","MS1 Composite Spectrum":"(166.0535, 6477.34)(167.0563, 971.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3 S","Frequency":"1","HMP ID":"HMDB02005","LMP ID":""},{"Metabolite":"DMXB-A","Annotations":"DMXB-A [ C19 H20 N2 O2, overall=47.21, db=47.21, KEGG ID=C19905, METLIN ID=73425 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DMXB-A","Ionization mode":"+","Mass":"308.1527","Retention Time":"8.053","Score":"47.21","KEGG ID":"C19905","MS1 Composite Spectrum":"(309.1601, 2540.89)(617.3112, 1074.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Mycinose","Annotations":"D-Mycinose [ C8 H16 O5, overall=38.65, db=38.65, KEGG ID=C11913, METLIN ID=69246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Mycinose","Ionization mode":"+","Mass":"192.1012","Retention Time":"5.694","Score":"38.65","KEGG ID":"C11913","MS1 Composite Spectrum":"(215.0904, 1611.47)(193.1086, 1031.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Mycinose +1.374","Annotations":"D-Mycinose [ C8 H16 O5, overall=34.43, db=34.43, KEGG ID=C11913, METLIN ID=69246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Mycinose +1.374","Ionization mode":"+","Mass":"209.1264","Retention Time":"1.374","Score":"34.43","KEGG ID":"C11913","MS1 Composite Spectrum":"(210.1337, 2631.3)(211.1333, 569.27)(212.131, 991.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"dolichyl D-xylosyl phosphates","Annotations":"dolichyl D-xylosyl phosphates [ C30 H53 O8 P, overall=56.75, db=56.75, Lipid ID=LMPR03080011, KEGG ID=C01191, METLIN ID=53859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dolichyl D-xylosyl phosphates","Ionization mode":"+","Mass":"572.3518","Retention Time":"3.29","Score":"56.75","KEGG ID":"C01191","MS1 Composite Spectrum":"(573.3591, 5707.51)(574.3609, 1949.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H53 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMPR03080011"},{"Metabolite":"Dopamine quinone","Annotations":"Dopamine quinone [ C8 H9 N O2, overall=57.04, db=57.04, 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":"151.0634","Retention Time":"7.89","Score":"57.04","KEGG ID":"C17755","MS1 Composite Spectrum":"(152.0706, 2592.26)(153.0725, 730.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DPPP","Annotations":"DPPP [ C28 H19 P, overall=64.83, db=64.83, CAS ID=110231-30-6, METLIN ID=64850 ]","CAS Number":"110231-30-6","ChEBI ID":"","Compound Name":"DPPP","Ionization mode":"+","Mass":"403.1503","Retention Time":"2.913","Score":"64.83","KEGG ID":"","MS1 Composite Spectrum":"(404.1575, 2907.88)(405.1645, 848.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H19 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Thevetose","Annotations":"D-Thevetose [ C7 H14 O5, overall=21.79, db=21.79, KEGG ID=C16287, METLIN ID=71174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Thevetose","Ionization mode":"+","Mass":"178.0862","Retention Time":"1.274","Score":"21.79","KEGG ID":"C16287","MS1 Composite Spectrum":"(179.0926, 4537.19)(196.1206, 5033.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Elaidic carnitine","Annotations":"Elaidic carnitine [ C25 H48 N O4, overall=47.53, db=47.53, METLIN ID=58415, HMP ID=HMDB06464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Elaidic carnitine","Ionization mode":"+","Mass":"408.3234","Retention Time":"1.065","Score":"47.53","KEGG ID":"","MS1 Composite Spectrum":"(409.3296, 1455.54)(426.3576, 3842.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H48 N O4","Frequency":"1","HMP ID":"HMDB06464","LMP ID":""},{"Metabolite":"Elastin","Annotations":"Elastin [ C27 H48 N6 O6, overall=48.25, db=48.25, CAS ID=9007-58-3, KEGG ID=C00373, METLIN ID=65514 ]","CAS Number":"9007-58-3","ChEBI ID":"","Compound Name":"Elastin","Ionization mode":"+","Mass":"552.3668","Retention Time":"1.369","Score":"48.25","KEGG ID":"C00373","MS1 Composite Spectrum":"(553.3741, 1553.79)(554.3741, 813.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"emedastine +1.226","Annotations":"emedastine [ C17 H26 N4 O, overall=61.22, db=61.22, CAS ID=, KEGG ID=C07785, METLIN ID=4008 ]","CAS Number":"","ChEBI ID":"","Compound Name":"emedastine +1.226","Ionization mode":"+","Mass":"319.2369","Retention Time":"1.226","Score":"61.22","KEGG ID":"C07785","MS1 Composite Spectrum":"(320.2442, 2911.3)(321.2473, 1183.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal","Annotations":"Endothal [ C8 H10 O5, overall=29.57, db=29.57, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal","Ionization mode":"+","Mass":"186.0511","Retention Time":"6.066","Score":"29.57","KEGG ID":"C18724","MS1 Composite Spectrum":"(187.058, 3512.14)(390.1376, 1235.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ent-Corey PG-Lactone Diol +1.283","Annotations":"ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=21.04, db=21.04, METLIN ID=64780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-Corey PG-Lactone Diol +1.283","Ionization mode":"+","Mass":"268.1695","Retention Time":"1.283","Score":"21.04","KEGG ID":"","MS1 Composite Spectrum":"(269.1779, 2180.52)(286.2023, 1876.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"EPA","Annotations":"EPA [ C10 H13 N O, overall=58.63, db=58.63, CAS ID=5465-00-9, KEGG ID=C11487, METLIN ID=69063 ]","CAS Number":"5465-00-9","ChEBI ID":"","Compound Name":"EPA","Ionization mode":"+","Mass":"185.0808","Retention Time":"1.934","Score":"58.63","KEGG ID":"C11487","MS1 Composite Spectrum":"(186.0881, 3493.76)(187.0999, 1037.67)(188.093, 802.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8b)-","Annotations":"Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8b)- [ C18 H24 N2 O3, overall=60.43, db=60.43, CAS ID=105115-80-8, METLIN ID=1513 ]","CAS Number":"105115-80-8","ChEBI ID":"","Compound Name":"Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8b)-","Ionization mode":"+","Mass":"316.1809","Retention Time":"1.367","Score":"60.43","KEGG ID":"","MS1 Composite Spectrum":"(317.1881, 1903.3)(318.1903, 705.71)(319.1935, 1606.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N2 O3","Frequency":"1","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=67.57, db=67.57, 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":"308.1502","Retention Time":"8.515","Score":"67.57","KEGG ID":"","MS1 Composite Spectrum":"(309.1575, 17733.69)(310.1594, 1625.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ergosta-3beta,5alpha,6beta,25-tetrol","Annotations":"ergosta-3beta,5alpha,6beta,25-tetrol [ C28 H50 O4, overall=70.05, db=70.05, Lipid ID=LMST01031061, METLIN ID=84011 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ergosta-3beta,5alpha,6beta,25-tetrol","Ionization mode":"+","Mass":"467.3964","Retention Time":"1.056","Score":"70.05","KEGG ID":"","MS1 Composite Spectrum":"(468.4037, 2292.32)(469.4059, 844.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H50 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST01031061"},{"Metabolite":"Erysonine","Annotations":"Erysonine [ C17 H19 N O3, overall=72.14, db=72.14, CAS ID=7290-05-3, KEGG ID=C09422, METLIN ID=67682 ]","CAS Number":"5/3/7290","ChEBI ID":"","Compound Name":"Erysonine","Ionization mode":"+","Mass":"302.1627","Retention Time":"6.469","Score":"72.14","KEGG ID":"C09422","MS1 Composite Spectrum":"(303.17, 2794.0)(304.1746, 769.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethambutol aldehyde +6.626","Annotations":"Ethambutol aldehyde [ C10 H20 N2 O2, overall=49.83, db=49.83, CAS ID=502-25-0, METLIN ID=2588 ]","CAS Number":"502-25-0","ChEBI ID":"","Compound Name":"Ethambutol aldehyde +6.626","Ionization mode":"+","Mass":"222.137","Retention Time":"6.626","Score":"49.83","KEGG ID":"","MS1 Composite Spectrum":"(223.1443, 3437.77)(224.1385, 1593.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethiolate","Annotations":"Ethiolate [ C7 H15 N O S, overall=52.14, db=52.14, CAS ID=2941-55-1, KEGG ID=C19095, METLIN ID=72837 ]","CAS Number":"2941-55-1","ChEBI ID":"","Compound Name":"Ethiolate","Ionization mode":"+","Mass":"178.1136","Retention Time":"1.372","Score":"52.14","KEGG ID":"C19095","MS1 Composite Spectrum":"(179.1209, 3801.1)(180.1306, 753.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethopropazine","Annotations":"Ethopropazine [ C19 H24 N2 S, overall=45.99, db=45.99, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ]","CAS Number":"1094-08-2","ChEBI ID":"","Compound Name":"Ethopropazine","Ionization mode":"+","Mass":"312.1685","Retention Time":"6.654","Score":"45.99","KEGG ID":"D03276","MS1 Composite Spectrum":"(313.1758, 2250.82)(314.1765, 887.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl 3-(N-butylacetamido)propionate +1.529","Annotations":"Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=72.61, db=72.61, 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 +1.529","Ionization mode":"+","Mass":"232.1789","Retention Time":"1.529","Score":"72.61","KEGG ID":"C18830","MS1 Composite Spectrum":"(233.1862, 3306.96)(234.1901, 692.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl isobutyl ketone +1.161","Annotations":"Ethyl isobutyl ketone [ C7 H14 O, overall=46.31, db=46.31, CAS ID=623-56-3, METLIN ID=58329, HMP ID=HMDB05841 ]","CAS Number":"623-56-3","ChEBI ID":"","Compound Name":"Ethyl isobutyl ketone +1.161","Ionization mode":"+","Mass":"114.1036","Retention Time":"1.161","Score":"46.31","KEGG ID":"","MS1 Composite Spectrum":"(137.0908, 796.22)(115.1113, 3590.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O","Frequency":"1","HMP ID":"HMDB05841","LMP ID":""},{"Metabolite":"Ethyl syringate +2.899","Annotations":"Ethyl syringate [ C11 H14 O5, overall=66.20, db=66.20, CAS ID=3943-80-4, METLIN ID=84963 ]","CAS Number":"3943-80-4","ChEBI ID":"","Compound Name":"Ethyl syringate +2.899","Ionization mode":"+","Mass":"243.1111","Retention Time":"2.899","Score":"66.2","KEGG ID":"","MS1 Composite Spectrum":"(244.1184, 3387.92)(245.1228, 760.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl-imidazole carboxylate +7.343","Annotations":"Ethyl-imidazole carboxylate [ C6 H8 N2 O2, overall=73.76, db=73.76, CAS ID=23785-21-9, METLIN ID=2646 ]","CAS Number":"23785-21-9","ChEBI ID":"","Compound Name":"Ethyl-imidazole carboxylate +7.343","Ionization mode":"+","Mass":"140.0585","Retention Time":"7.343","Score":"73.76","KEGG ID":"","MS1 Composite Spectrum":"(141.0658, 9379.76)(142.0745, 973.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Evadol +1.311","Annotations":"Evadol [ C16 H19 N O3, overall=64.89, db=64.89, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ]","CAS Number":"5934-19-0","ChEBI ID":"","Compound Name":"Evadol +1.311","Ionization mode":"+","Mass":"273.1372","Retention Time":"1.311","Score":"64.89","KEGG ID":"C15360","MS1 Composite Spectrum":"(274.1445, 3965.54)(275.1481, 1201.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Evasterioside C +3.553","Annotations":"Evasterioside C [ C31 H52 O12 S, overall=54.00, db=54.00, Lipid ID=LMST05050008, METLIN ID=84928 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Evasterioside C +3.553","Ionization mode":"+","Mass":"648.3154","Retention Time":"3.553","Score":"54","KEGG ID":"","MS1 Composite Spectrum":"(649.3227, 8733.71)(650.3261, 3788.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H52 O12 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05050008"},{"Metabolite":"Fabianine","Annotations":"Fabianine [ C14 H21 N O, overall=76.90, db=76.90, CAS ID=6871-51-8, KEGG ID=C09949, METLIN ID=68036 ]","CAS Number":"6871-51-8","ChEBI ID":"","Compound Name":"Fabianine","Ionization mode":"+","Mass":"219.1611","Retention Time":"4.541","Score":"76.9","KEGG ID":"C09949","MS1 Composite Spectrum":"(242.1502, 5317.25)(243.1528, 704.44)(220.169, 1053.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine +4.182","Annotations":"Fagomine [ C6 H13 N O3, overall=71.63, db=71.63, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +4.182","Ionization mode":"+","Mass":"147.0894","Retention Time":"4.182","Score":"71.63","KEGG ID":"C10144","MS1 Composite Spectrum":"(148.0967, 5503.07)(149.1026, 669.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine +6.134","Annotations":"Fagomine [ C6 H13 N O3, overall=84.13, db=84.13, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +6.134","Ionization mode":"+","Mass":"147.0892","Retention Time":"6.134","Score":"84.13","KEGG ID":"C10144","MS1 Composite Spectrum":"(148.0965, 7605.36)(149.0997, 321.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fagomine +6.806","Annotations":"Fagomine [ C6 H13 N O3, overall=62.75, db=62.75, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ]","CAS Number":"53185-12-9","ChEBI ID":"","Compound Name":"Fagomine +6.806","Ionization mode":"+","Mass":"147.0891","Retention Time":"6.806","Score":"62.75","KEGG ID":"C10144","MS1 Composite Spectrum":"(148.0964, 5005.15)(149.1037, 767.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fampridine","Annotations":"Fampridine [ C5 H6 N2, overall=72.54, db=72.54, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ]","CAS Number":"504-24-5","ChEBI ID":"","Compound Name":"Fampridine","Ionization mode":"+","Mass":"94.053","Retention Time":"6.274","Score":"72.54","KEGG ID":"C13728","MS1 Composite Spectrum":"(95.0603, 6126.03)(96.0603, 648.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Farfugin A +4.456","Annotations":"Farfugin A [ C15 H18 O, overall=49.58, db=49.58, METLIN ID=53416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Farfugin A +4.456","Ionization mode":"+","Mass":"214.137","Retention Time":"4.456","Score":"49.58","KEGG ID":"","MS1 Composite Spectrum":"(215.1443, 3711.69)(216.1498, 1074.51)","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=60.03, db=60.03, CAS ID=162520-00-5, METLIN ID=45270 ]","CAS Number":"162520-00-5","ChEBI ID":"","Compound Name":"Farnesyl Thiosalicylic Acid","Ionization mode":"+","Mass":"375.2247","Retention Time":"1.563","Score":"60.03","KEGG ID":"","MS1 Composite Spectrum":"(376.232, 1834.48)(377.23, 755.25)(378.2302, 1770.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenothiocarb sulfoxide","Annotations":"Fenothiocarb sulfoxide [ C13 H19 N O3 S, overall=48.15, db=48.15, 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":"286.1379","Retention Time":"1.252","Score":"48.15","KEGG ID":"C11085","MS1 Composite Spectrum":"(287.1452, 4054.84)(288.1415, 1098.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fenuron +4.74","Annotations":"Fenuron [ C9 H12 N2 O, overall=64.13, db=64.13, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ]","CAS Number":"101-42-8","ChEBI ID":"","Compound Name":"Fenuron +4.74","Ionization mode":"+","Mass":"181.1192","Retention Time":"4.74","Score":"64.13","KEGG ID":"C11224","MS1 Composite Spectrum":"(182.1265, 9739.64)(183.1351, 1306.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ferimzone +1.181","Annotations":"Ferimzone [ C15 H18 N4, overall=32.36, db=32.36, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ]","CAS Number":"89269-64-7","ChEBI ID":"","Compound Name":"Ferimzone +1.181","Ionization mode":"+","Mass":"254.154","Retention Time":"1.181","Score":"32.36","KEGG ID":"C18579","MS1 Composite Spectrum":"(255.1601, 1847.79)(272.1891, 1917.89)(509.3164, 941.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fibrin +6.254","Annotations":"Fibrin [ C5 H11 N3 O2, overall=45.48, db=45.48, CAS ID=9001-31-4, KEGG ID=C00290, METLIN ID=65513 ]","CAS Number":"9001-31-4","ChEBI ID":"","Compound Name":"Fibrin +6.254","Ionization mode":"+","Mass":"145.0855","Retention Time":"6.254","Score":"45.48","KEGG ID":"C00290","MS1 Composite Spectrum":"(146.0918, 3831.43)(163.1218, 941.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"flumethasone pivalate +1.112","Annotations":"flumethasone pivalate [ C27 H36 F2 O6, overall=41.34, db=41.34, CAS ID=2002-29-1, METLIN ID=4030 ]","CAS Number":"2002-29-1","ChEBI ID":"","Compound Name":"flumethasone pivalate +1.112","Ionization mode":"+","Mass":"494.2479","Retention Time":"1.112","Score":"41.34","KEGG ID":"","MS1 Composite Spectrum":"(495.2552, 1572.02)(496.2653, 852.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flupenthixol sulfoxide","Annotations":"Flupenthixol sulfoxide [ C23 H26 F3 N3 O2 S, overall=65.74, db=65.74, CAS ID=, METLIN ID=2775 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol sulfoxide","Ionization mode":"+","Mass":"465.1681","Retention Time":"4.02","Score":"65.74","KEGG ID":"","MS1 Composite Spectrum":"(466.1754, 3350.68)(467.1814, 803.4)","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=46.26, db=46.26, CAS ID=, METLIN ID=2773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flupenthixol-O-glucuronide","Ionization mode":"+","Mass":"625.2106","Retention Time":"1.021","Score":"46.26","KEGG ID":"","MS1 Composite Spectrum":"(626.2179, 10160.72)(627.2179, 6044.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 F3 N3 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluridone","Annotations":"Fluridone [ C19 H14 F3 N O, overall=23.54, db=23.54, CAS ID=59756-60-4, KEGG ID=C18857, METLIN ID=72619 ]","CAS Number":"59756-60-4","ChEBI ID":"","Compound Name":"Fluridone","Ionization mode":"+","Mass":"329.1054","Retention Time":"6.054","Score":"23.54","KEGG ID":"C18857","MS1 Composite Spectrum":"(330.1151, 917.14)(659.216, 1672.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H14 F3 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flutolanil +1.998","Annotations":"Flutolanil [ C17 H16 F3 N O2, overall=47.61, db=47.61, CAS ID=66332-96-5, KEGG ID=C18502, METLIN ID=72308 ]","CAS Number":"66332-96-5","ChEBI ID":"","Compound Name":"Flutolanil +1.998","Ionization mode":"+","Mass":"170.0695","Retention Time":"1.998","Score":"47.61","KEGG ID":"C18502","MS1 Composite Spectrum":"(171.0752, 642.34)(341.1471, 1686.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F3 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flutolanil +2.002","Annotations":"Flutolanil [ C17 H16 F3 N O2, overall=80.56, db=80.56, CAS ID=66332-96-5, KEGG ID=C18502, METLIN ID=72308 ]","CAS Number":"66332-96-5","ChEBI ID":"","Compound Name":"Flutolanil +2.002","Ionization mode":"+","Mass":"340.1405","Retention Time":"2.002","Score":"80.56","KEGG ID":"C18502","MS1 Composite Spectrum":"(341.1477, 9510.52)(342.1514, 2230.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F3 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flutriafol","Annotations":"Flutriafol [ C16 H13 F2 N3 O, overall=76.04, db=76.04, CAS ID=76674-21-0, KEGG ID=C18734, METLIN ID=72509 ]","CAS Number":"76674-21-0","ChEBI ID":"","Compound Name":"Flutriafol","Ionization mode":"+","Mass":"318.1299","Retention Time":"3.028","Score":"76.04","KEGG ID":"C18734","MS1 Composite Spectrum":"(319.1372, 3214.7)(320.141, 794.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 F2 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flutriafol +2.379","Annotations":"Flutriafol [ C16 H13 F2 N3 O, overall=70.40, db=70.40, CAS ID=76674-21-0, KEGG ID=C18734, METLIN ID=72509 ]","CAS Number":"76674-21-0","ChEBI ID":"","Compound Name":"Flutriafol +2.379","Ionization mode":"+","Mass":"318.1295","Retention Time":"2.379","Score":"70.4","KEGG ID":"C18734","MS1 Composite Spectrum":"(319.1368, 3418.73)(320.1375, 923.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 F2 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fructoselysine","Annotations":"Fructoselysine [ C12 H24 N2 O7, overall=43.83, db=43.83, KEGG ID=C16488, METLIN ID=71227 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fructoselysine","Ionization mode":"+","Mass":"308.1605","Retention Time":"1.724","Score":"43.83","KEGG ID":"C16488","MS1 Composite Spectrum":"(331.1529, 904.14)(309.1667, 5274.6)(326.1976, 1684.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"FTY720 phenoxy-biotin","Annotations":"FTY720 phenoxy-biotin [ C27 H44 N4 O5 S, overall=36.67, db=36.67, METLIN ID=64810 ]","CAS Number":"","ChEBI ID":"","Compound Name":"FTY720 phenoxy-biotin","Ionization mode":"+","Mass":"553.3255","Retention Time":"6.642","Score":"36.67","KEGG ID":"","MS1 Composite Spectrum":"(554.3327, 1555.33)(555.3524, 1183.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 N4 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fuberidazole","Annotations":"Fuberidazole [ C11 H8 N2 O, overall=54.99, db=54.99, CAS ID=3878-19-1, KEGG ID=C18737, METLIN ID=72512 ]","CAS Number":"3878-19-1","ChEBI ID":"","Compound Name":"Fuberidazole","Ionization mode":"+","Mass":"184.0624","Retention Time":"2.387","Score":"54.99","KEGG ID":"C18737","MS1 Composite Spectrum":"(185.0697, 5573.37)(186.0802, 1464.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fulvine","Annotations":"Fulvine [ C16 H23 N O5, overall=60.78, db=60.78, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ]","CAS Number":"6029-87-4","ChEBI ID":"","Compound Name":"Fulvine","Ionization mode":"+","Mass":"326.1844","Retention Time":"6.828","Score":"60.78","KEGG ID":"C10304","MS1 Composite Spectrum":"(327.1917, 2425.73)(328.1951, 929.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline +2.663","Annotations":"Furafylline [ C12 H12 N4 O3, overall=56.40, db=56.40, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline +2.663","Ionization mode":"+","Mass":"260.088","Retention Time":"2.663","Score":"56.4","KEGG ID":"","MS1 Composite Spectrum":"(261.0952, 4526.42)(262.0995, 860.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furan","Annotations":"Furan [ C4 H4 O, overall=47.45, db=47.45, CAS ID=110-00-9, KEGG ID=C14275, METLIN ID=69932 ]","CAS Number":"110-00-9","ChEBI ID":"","Compound Name":"Furan","Ionization mode":"+","Mass":"68.026","Retention Time":"6.701","Score":"47.45","KEGG ID":"C14275","MS1 Composite Spectrum":"(69.0333, 1886.31)(86.0599, 8695.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furanodienone +2.095","Annotations":"Furanodienone [ C15 H18 O2, overall=58.55, db=58.55, CAS ID=24268-41-5, KEGG ID=C16960, METLIN ID=71463 ]","CAS Number":"24268-41-5","ChEBI ID":"","Compound Name":"Furanodienone +2.095","Ionization mode":"+","Mass":"252.112","Retention Time":"2.095","Score":"58.55","KEGG ID":"C16960","MS1 Composite Spectrum":"(253.1193, 4157.36)(254.1224, 1559.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural +2.294","Annotations":"Furfural [ C5 H4 O2, overall=75.15, db=75.15, CAS ID=98-01-1, KEGG ID=C14279, METLIN ID=69936 ]","CAS Number":"98-01-1","ChEBI ID":"","Compound Name":"Furfural +2.294","Ionization mode":"+","Mass":"96.0214","Retention Time":"2.294","Score":"75.15","KEGG ID":"C14279","MS1 Composite Spectrum":"(97.0287, 8315.37)(98.0311, 939.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=55.71, db=55.71, 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":"170.0946","Retention Time":"1.705","Score":"55.71","KEGG ID":"C14280","MS1 Composite Spectrum":"(171.1018, 4030.55)(172.0967, 761.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fursultiamine","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","Ionization mode":"+","Mass":"210.0622","Retention Time":"6.063","Score":"34.02","KEGG ID":"C18376","MS1 Composite Spectrum":"(211.0697, 1293.6)(421.1314, 2626.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin A","Annotations":"Fusicoccin A [ C36 H58 O12, overall=95.22, db=95.22, METLIN ID=53693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fusicoccin A","Ionization mode":"+","Mass":"699.4191","Retention Time":"2.161","Score":"95.22","KEGG ID":"","MS1 Composite Spectrum":"(700.4264, 6468.81)(701.4292, 2943.04)(702.4326, 864.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H58 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin A +2.347","Annotations":"Fusicoccin A [ C36 H58 O12, overall=66.10, db=66.10, METLIN ID=53693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fusicoccin A +2.347","Ionization mode":"+","Mass":"699.4197","Retention Time":"2.347","Score":"66.1","KEGG ID":"","MS1 Composite Spectrum":"(700.4269, 2118.09)(701.4302, 1006.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H58 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin H +2.313","Annotations":"Fusicoccin H [ C26 H42 O8, overall=78.07, db=78.07, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ]","CAS Number":"50906-51-9","ChEBI ID":"","Compound Name":"Fusicoccin H +2.313","Ionization mode":"+","Mass":"499.3137","Retention Time":"2.313","Score":"78.07","KEGG ID":"C09093","MS1 Composite Spectrum":"(500.321, 7046.43)(501.3242, 1793.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"GA +3.034","Annotations":"GA [ C17 H19 N3 O2, overall=58.97, db=58.97, KEGG ID=C11484, METLIN ID=69060 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GA +3.034","Ionization mode":"+","Mass":"297.1464","Retention Time":"3.034","Score":"58.97","KEGG ID":"C11484","MS1 Composite Spectrum":"(298.1537, 1815.57)(299.1573, 646.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +6.226","Annotations":"Gabaculine [ C7 H9 N O2, overall=45.34, db=45.34, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +6.226","Ionization mode":"+","Mass":"161.0427","Retention Time":"6.226","Score":"45.34","KEGG ID":"C12110","MS1 Composite Spectrum":"(162.05, 3112.21)(163.0602, 919.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine +6.532","Annotations":"Gabaculine [ C7 H9 N O2, overall=31.22, db=31.22, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine +6.532","Ionization mode":"+","Mass":"139.0614","Retention Time":"6.532","Score":"31.22","KEGG ID":"C12110","MS1 Composite Spectrum":"(162.0501, 1628.95)(140.0688, 3130.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gabapentin +1.558","Annotations":"Gabapentin [ C9 H17 N O2, overall=58.95, db=58.95, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ]","CAS Number":"60142-96-3","ChEBI ID":"","Compound Name":"Gabapentin +1.558","Ionization mode":"+","Mass":"171.1268","Retention Time":"1.558","Score":"58.95","KEGG ID":"C07018","MS1 Composite Spectrum":"(172.1341, 4170.71)(173.1341, 883.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O2","Frequency":"1","HMP ID":"HMDB05015","LMP ID":""},{"Metabolite":"Gabapentin +1.61","Annotations":"Gabapentin [ C9 H17 N O2, overall=66.56, db=66.56, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ]","CAS Number":"60142-96-3","ChEBI ID":"","Compound Name":"Gabapentin +1.61","Ionization mode":"+","Mass":"171.1259","Retention Time":"1.61","Score":"66.56","KEGG ID":"C07018","MS1 Composite Spectrum":"(172.1332, 4347.03)(173.135, 869.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O2","Frequency":"1","HMP ID":"HMDB05015","LMP ID":""},{"Metabolite":"Galanthamine","Annotations":"Galanthamine [ C17 H21 N O3, overall=45.22, db=45.22, CAS ID=357-70-0, KEGG ID=C08526, METLIN ID=43505 ]","CAS Number":"357-70-0","ChEBI ID":"","Compound Name":"Galanthamine","Ionization mode":"+","Mass":"287.1512","Retention Time":"8.41","Score":"45.22","KEGG ID":"C08526","MS1 Composite Spectrum":"(288.1586, 6949.23)(575.3083, 1421.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gentamicin C1a +3.736","Annotations":"Gentamicin C1a [ C19 H39 N5 O7, overall=81.87, db=81.87, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ]","CAS Number":"26098-04-4","ChEBI ID":"","Compound Name":"Gentamicin C1a +3.736","Ionization mode":"+","Mass":"471.2671","Retention Time":"3.736","Score":"81.87","KEGG ID":"C00908","MS1 Composite Spectrum":"(472.2744, 2331.14)(473.2782, 555.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H39 N5 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"gibberellin A17","Annotations":"gibberellin A17 [ C20 H26 O7, overall=46.84, db=46.84, METLIN ID=53647 ]","CAS Number":"","ChEBI ID":"","Compound Name":"gibberellin A17","Ionization mode":"+","Mass":"378.1675","Retention Time":"2.086","Score":"46.84","KEGG ID":"","MS1 Composite Spectrum":"(379.1746, 2642.6)(396.2019, 826.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Girgensonine","Annotations":"Girgensonine [ C13 H16 N2 O, overall=49.97, db=49.97, CAS ID=486-30-6, KEGG ID=C10148, METLIN ID=68154 ]","CAS Number":"486-30-6","ChEBI ID":"","Compound Name":"Girgensonine","Ionization mode":"+","Mass":"238.1063","Retention Time":"1.419","Score":"49.97","KEGG ID":"C10148","MS1 Composite Spectrum":"(239.1136, 2563.29)(240.1219, 1626.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glabric acid","Annotations":"Glabric acid [ C30 H46 O5, overall=35.16, db=35.16, KEGG ID=C17764, METLIN ID=71889 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glabric acid","Ionization mode":"+","Mass":"486.332","Retention Time":"1.345","Score":"35.16","KEGG ID":"C17764","MS1 Composite Spectrum":"(509.3214, 1111.18)(487.3392, 1154.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H46 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Trp Ser","Annotations":"Gln Trp Ser [ C19 H25 N5 O6, overall=33.13, db=33.13, METLIN ID=18850 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Trp Ser","Ionization mode":"+","Mass":"419.1839","Retention Time":"3.811","Score":"33.13","KEGG ID":"","MS1 Composite Spectrum":"(420.1912, 2765.47)(421.1962, 1059.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H25 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Trp Val","Annotations":"Gln Trp Val [ C21 H29 N5 O5, overall=49.26, db=49.26, METLIN ID=17959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Trp Val","Ionization mode":"+","Mass":"448.2454","Retention Time":"1.271","Score":"49.26","KEGG ID":"","MS1 Composite Spectrum":"(449.2526, 3083.22)(450.2487, 1835.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Ile Ala +7.887","Annotations":"Gly Ile Ala [ C11 H21 N3 O4, overall=69.08, db=69.08, METLIN ID=20118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Ile Ala +7.887","Ionization mode":"+","Mass":"259.1531","Retention Time":"7.887","Score":"69.08","KEGG ID":"","MS1 Composite Spectrum":"(260.1604, 3336.16)(261.1613, 706.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu +6.274","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=47.62, db=47.62, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu +6.274","Ionization mode":"+","Mass":"301.2003","Retention Time":"6.274","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(324.1901, 1071.39)(302.2074, 1760.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Met Trp","Annotations":"Gly Met Trp [ C18 H24 N4 O4 S, overall=60.25, db=60.25, METLIN ID=23325 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Met Trp","Ionization mode":"+","Mass":"392.1529","Retention Time":"1.291","Score":"60.25","KEGG ID":"","MS1 Composite Spectrum":"(393.1601, 2226.37)(394.1631, 779.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Phe +2.118","Annotations":"Gly Phe [ C11 H14 N2 O3, overall=36.15, db=36.15, METLIN ID=23966 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Phe +2.118","Ionization mode":"+","Mass":"222.101","Retention Time":"2.118","Score":"36.15","KEGG ID":"","MS1 Composite Spectrum":"(223.1083, 6063.66)(224.1022, 1128.93)(225.0976, 891.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Phe +7.552","Annotations":"Gly Phe [ C11 H14 N2 O3, overall=50.25, db=50.25, METLIN ID=23966 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Phe +7.552","Ionization mode":"+","Mass":"239.1281","Retention Time":"7.552","Score":"50.25","KEGG ID":"","MS1 Composite Spectrum":"(240.1354, 4561.59)(241.1339, 1913.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Phe Val","Annotations":"Gly Phe Val [ C16 H23 N3 O4, overall=58.64, db=58.64, METLIN ID=22996 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Phe Val","Ionization mode":"+","Mass":"321.1691","Retention Time":"7.878","Score":"58.64","KEGG ID":"","MS1 Composite Spectrum":"(322.1764, 2809.78)(323.1802, 1196.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Val Met","Annotations":"Gly Val Met [ C12 H23 N3 O4 S, overall=56.45, db=56.45, METLIN ID=19402 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Val Met","Ionization mode":"+","Mass":"327.1248","Retention Time":"5.905","Score":"56.45","KEGG ID":"","MS1 Composite Spectrum":"(328.1321, 3509.35)(329.1355, 769.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N3 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glycidyl oleate","Annotations":"Glycidyl oleate [ C21 H38 O3, overall=58.07, db=58.07, CAS ID=5431-33-4, KEGG ID=C19426, METLIN ID=73127 ]","CAS Number":"5431-33-4","ChEBI ID":"","Compound Name":"Glycidyl oleate","Ionization mode":"+","Mass":"338.2816","Retention Time":"1.068","Score":"58.07","KEGG ID":"C19426","MS1 Composite Spectrum":"(339.2885, 4234.97)(340.291, 1726.21)(356.3159, 3891.86)(357.3165, 1841.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H38 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gossypetin 8-glucuronide +2.764","Annotations":"Gossypetin 8-glucuronide [ C21 H18 O14, overall=75.52, db=75.52, Lipid ID=LMPK12113199, METLIN ID=51611 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gossypetin 8-glucuronide +2.764","Ionization mode":"+","Mass":"494.0689","Retention Time":"2.764","Score":"75.52","KEGG ID":"","MS1 Composite Spectrum":"(495.0762, 4951.26)(496.0779, 1026.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 O14","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113199"},{"Metabolite":"Granisetron metabolite 1","Annotations":"Granisetron metabolite 1 [ C18 H24 N4 O3, overall=77.43, db=77.43, CAS ID=, METLIN ID=3143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 1","Ionization mode":"+","Mass":"361.2097","Retention Time":"1.082","Score":"77.43","KEGG ID":"","MS1 Composite Spectrum":"(362.217, 3769.92)(363.2213, 773.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Graphinone","Annotations":"Graphinone [ C16 H24 O5, overall=43.98, db=43.98, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ]","CAS Number":"19683-98-8","ChEBI ID":"","Compound Name":"Graphinone","Ionization mode":"+","Mass":"296.163","Retention Time":"1.478","Score":"43.98","KEGG ID":"C09674","MS1 Composite Spectrum":"(615.315, 7187.12)(297.1707, 1288.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Guanethidine","Annotations":"Guanethidine [ C10 H22 N4, overall=33.01, db=33.01, CAS ID=55-65-2, KEGG ID=C07036, METLIN ID=515 ]","CAS Number":"55-65-2","ChEBI ID":"","Compound Name":"Guanethidine","Ionization mode":"+","Mass":"198.1848","Retention Time":"1.139","Score":"33.01","KEGG ID":"C07036","MS1 Composite Spectrum":"(199.1921, 6671.42)(200.2006, 2745.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H22 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Halaminol A +1.181","Annotations":"Halaminol A [ C14 H29 N O, overall=67.12, db=67.12, Lipid ID=LMSP01080034, METLIN ID=53934 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Halaminol A +1.181","Ionization mode":"+","Mass":"227.2249","Retention Time":"1.181","Score":"67.12","KEGG ID":"","MS1 Composite Spectrum":"(228.2322, 3250.14)(229.234, 848.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H29 N O","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080034"},{"Metabolite":"Harmaline","Annotations":"Harmaline [ C13 H14 N2 O, overall=48.67, db=48.67, CAS ID=304-21-2, KEGG ID=C06536, METLIN ID=3350 ]","CAS Number":"304-21-2","ChEBI ID":"","Compound Name":"Harmaline","Ionization mode":"+","Mass":"236.0915","Retention Time":"2.541","Score":"48.67","KEGG ID":"C06536","MS1 Composite Spectrum":"(237.0988, 1958.58)(238.1069, 915.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Harzianopyridone +7.031","Annotations":"Harzianopyridone [ C14 H19 N O5, overall=60.11, db=60.11, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ]","CAS Number":"126637-69-2","ChEBI ID":"","Compound Name":"Harzianopyridone +7.031","Ionization mode":"+","Mass":"281.1269","Retention Time":"7.031","Score":"60.11","KEGG ID":"C10150","MS1 Composite Spectrum":"(282.1341, 2971.61)(283.1403, 752.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"HC Red No. 3","Annotations":"HC Red No. 3 [ C8 H11 N3 O3, overall=84.07, db=84.07, CAS ID=2871-01-4, KEGG ID=C19430, METLIN ID=73130 ]","CAS Number":"1/4/2871","ChEBI ID":"","Compound Name":"HC Red No. 3","Ionization mode":"+","Mass":"197.08","Retention Time":"7.484","Score":"84.07","KEGG ID":"C19430","MS1 Composite Spectrum":"(198.0873, 6396.27)(199.0896, 839.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hecogenin Acetate +1.846","Annotations":"Hecogenin Acetate [ C29 H44 O5, overall=62.82, db=62.82, CAS ID=915-35-5, METLIN ID=43700 ]","CAS Number":"915-35-5","ChEBI ID":"","Compound Name":"Hecogenin Acetate +1.846","Ionization mode":"+","Mass":"489.3455","Retention Time":"1.846","Score":"62.82","KEGG ID":"","MS1 Composite Spectrum":"(490.3528, 3061.04)(491.3574, 1442.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Heritonin","Annotations":"Heritonin [ C16 H18 O3, overall=64.24, db=64.24, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ]","CAS Number":"123914-48-7","ChEBI ID":"","Compound Name":"Heritonin","Ionization mode":"+","Mass":"258.1272","Retention Time":"7.812","Score":"64.24","KEGG ID":"C09936","MS1 Composite Spectrum":"(259.1345, 2954.98)(260.1337, 742.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine +1.318","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=64.05, db=64.05, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine +1.318","Ionization mode":"+","Mass":"173.1058","Retention Time":"1.318","Score":"64.05","KEGG ID":"","MS1 Composite Spectrum":"(174.1131, 4406.37)(175.1111, 757.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"1","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hexazinone","Annotations":"Hexazinone [ C12 H20 N4 O2, overall=39.74, db=39.74, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ]","CAS Number":"51235-04-2","ChEBI ID":"","Compound Name":"Hexazinone","Ionization mode":"+","Mass":"252.1576","Retention Time":"1.758","Score":"39.74","KEGG ID":"C10926","MS1 Composite Spectrum":"(253.166, 883.0)(270.191, 1935.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hinokitiol glucoside","Annotations":"Hinokitiol glucoside [ C16 H22 O7, overall=66.68, db=66.68, KEGG ID=C15451, METLIN ID=70917 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hinokitiol glucoside","Ionization mode":"+","Mass":"343.165","Retention Time":"4.815","Score":"66.68","KEGG ID":"C15451","MS1 Composite Spectrum":"(344.1723, 3144.91)(345.1737, 759.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hippuric acid","Annotations":"Hippuric acid [ C9 H9 N O3, overall=39.95, db=39.95, CAS ID=495-69-2, KEGG ID=C01586, METLIN ID=1301, HMP ID=HMDB00714 ]","CAS Number":"495-69-2","ChEBI ID":"","Compound Name":"Hippuric acid","Ionization mode":"+","Mass":"179.0589","Retention Time":"7.138","Score":"39.95","KEGG ID":"C01586","MS1 Composite Spectrum":"(180.0661, 2081.43)(181.0741, 571.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O3","Frequency":"1","HMP ID":"HMDB00714","LMP ID":""},{"Metabolite":"Hippuric acid +1.949","Annotations":"Hippuric acid [ C9 H9 N O3, overall=51.78, db=51.78, CAS ID=495-69-2, KEGG ID=C01586, METLIN ID=1301, HMP ID=HMDB00714 ]","CAS Number":"495-69-2","ChEBI ID":"","Compound Name":"Hippuric acid +1.949","Ionization mode":"+","Mass":"179.0596","Retention Time":"1.949","Score":"51.78","KEGG ID":"C01586","MS1 Composite Spectrum":"(180.0669, 1795.02)(181.0693, 596.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O3","Frequency":"1","HMP ID":"HMDB00714","LMP ID":""},{"Metabolite":"His Ala","Annotations":"His Ala [ C9 H14 N4 O3, overall=44.28, db=44.28, METLIN ID=23906 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Ala","Ionization mode":"+","Mass":"226.1041","Retention Time":"6.648","Score":"44.28","KEGG ID":"","MS1 Composite Spectrum":"(227.1114, 3028.38)(228.1182, 1299.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Gly Pro","Annotations":"His Gly Pro [ C13 H19 N5 O4, overall=61.05, db=61.05, METLIN ID=23427 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Gly Pro","Ionization mode":"+","Mass":"309.1426","Retention Time":"6.696","Score":"61.05","KEGG ID":"","MS1 Composite Spectrum":"(310.1499, 2464.2)(311.1572, 653.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys +2.927","Annotations":"His Lys [ C12 H21 N5 O3, overall=83.39, db=83.39, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys +2.927","Ionization mode":"+","Mass":"283.1635","Retention Time":"2.927","Score":"83.39","KEGG ID":"","MS1 Composite Spectrum":"(284.1707, 5818.08)(285.1739, 857.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys +6.072","Annotations":"His Lys [ C12 H21 N5 O3, overall=38.28, db=38.28, METLIN ID=23848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys +6.072","Ionization mode":"+","Mass":"305.1457","Retention Time":"6.072","Score":"38.28","KEGG ID":"","MS1 Composite Spectrum":"(306.153, 2650.79)(307.1484, 790.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys Pro","Annotations":"His Lys Pro [ C17 H28 N6 O4, overall=30.40, db=30.40, METLIN ID=21369 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys Pro","Ionization mode":"+","Mass":"380.2205","Retention Time":"1.322","Score":"30.4","KEGG ID":"","MS1 Composite Spectrum":"(403.2112, 928.06)(381.2278, 1268.48)(398.2537, 2998.09)(399.2587, 1747.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Histidylleucine","Annotations":"Histidylleucine [ C12 H20 N4 O3, overall=59.27, db=59.27, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ]","CAS Number":"7763-65-7","ChEBI ID":"","Compound Name":"Histidylleucine","Ionization mode":"+","Mass":"268.1532","Retention Time":"7.924","Score":"59.27","KEGG ID":"C05010","MS1 Composite Spectrum":"(269.1604, 3556.31)(270.1663, 957.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Histidylleucine +6.61","Annotations":"Histidylleucine [ C12 H20 N4 O3, overall=22.66, db=22.66, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ]","CAS Number":"7763-65-7","ChEBI ID":"","Compound Name":"Histidylleucine +6.61","Ionization mode":"+","Mass":"268.1506","Retention Time":"6.61","Score":"22.66","KEGG ID":"C05010","MS1 Composite Spectrum":"(269.1578, 2219.8)(554.335, 1269.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homocysteinesulfinic acid","Annotations":"Homocysteinesulfinic acid [ C4 H9 N O4 S, overall=45.70, db=45.70, 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":"167.0259","Retention Time":"3.207","Score":"45.7","KEGG ID":"","MS1 Composite Spectrum":"(190.0154, 1337.19)(168.0331, 1486.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O4 S","Frequency":"1","HMP ID":"HMDB06462","LMP ID":""},{"Metabolite":"Homocystine","Annotations":"Homocystine [ C8 H16 N2 O4 S2, overall=47.18, db=47.18, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ]","CAS Number":"462-10-2","ChEBI ID":"","Compound Name":"Homocystine","Ionization mode":"+","Mass":"285.0794","Retention Time":"6.546","Score":"47.18","KEGG ID":"C01817","MS1 Composite Spectrum":"(286.0866, 3132.79)(287.0955, 650.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homovanillyl alcohol","Annotations":"Homovanillyl alcohol [ C9 H12 O3, overall=42.22, db=42.22, CAS ID=2380-78-1, METLIN ID=3803 ]","CAS Number":"2380-78-1","ChEBI ID":"","Compound Name":"Homovanillyl alcohol","Ionization mode":"+","Mass":"168.0776","Retention Time":"9.712","Score":"42.22","KEGG ID":"","MS1 Composite Spectrum":"(169.0849, 1311.42)(337.1621, 767.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydrouracil (Dihydrothymine)","Annotations":"Hydrouracil (Dihydrothymine) [ C5 H8 N2 O2, overall=78.55, db=78.55, CAS ID=696-04-8, KEGG ID=C00906, METLIN ID=291 ]","CAS Number":"696-04-8","ChEBI ID":"","Compound Name":"Hydrouracil (Dihydrothymine)","Ionization mode":"+","Mass":"128.0587","Retention Time":"7.491","Score":"78.55","KEGG ID":"C00906","MS1 Composite Spectrum":"(129.066, 10789.68)(130.0628, 580.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxychloroquine","Annotations":"Hydroxychloroquine [ C18 H26 Cl N3 O, overall=58.32, db=58.32, CAS ID=118-42-3, KEGG ID=C07043, METLIN ID=3185 ]","CAS Number":"118-42-3","ChEBI ID":"","Compound Name":"Hydroxychloroquine","Ionization mode":"+","Mass":"352.2035","Retention Time":"1.148","Score":"58.32","KEGG ID":"C07043","MS1 Composite Spectrum":"(353.2108, 1989.99)(354.214, 846.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxylysine","Annotations":"Hydroxylysine [ C6 H14 N2 O3, overall=36.25, db=36.25, CAS ID=13204-98-3, KEGG ID=C01211, METLIN ID=47 ]","CAS Number":"13204-98-3","ChEBI ID":"","Compound Name":"Hydroxylysine","Ionization mode":"+","Mass":"162.0991","Retention Time":"1.433","Score":"36.25","KEGG ID":"C01211","MS1 Composite Spectrum":"(163.1062, 1531.06)(325.2067, 615.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxymelphalan","Annotations":"Hydroxymelphalan [ C13 H19 Cl N2 O3, overall=50.07, db=50.07, CAS ID=61733-01-5, METLIN ID=1125 ]","CAS Number":"61733-01-5","ChEBI ID":"","Compound Name":"Hydroxymelphalan","Ionization mode":"+","Mass":"286.1069","Retention Time":"1.715","Score":"50.07","KEGG ID":"","MS1 Composite Spectrum":"(287.1142, 2194.51)(288.1218, 795.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 Cl N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hymenoxon","Annotations":"Hymenoxon [ C15 H22 O5, overall=68.61, db=68.61, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ]","CAS Number":"57377-32-9","ChEBI ID":"","Compound Name":"Hymenoxon","Ionization mode":"+","Mass":"304.1272","Retention Time":"6.219","Score":"68.61","KEGG ID":"C09482","MS1 Composite Spectrum":"(305.1345, 3369.82)(306.1415, 748.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hypoxanthine","Annotations":"Hypoxanthine [ C5 H4 N4 O, overall=83.74, db=83.74, 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":"158.0205","Retention Time":"2.8","Score":"83.74","KEGG ID":"C00262","MS1 Composite Spectrum":"(159.0278, 8534.63)(160.0313, 735.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"1","HMP ID":"HMDB00157","LMP ID":""},{"Metabolite":"Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-)","Annotations":"Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) [ C19 H32 O5, overall=72.46, db=72.46, CAS ID=58186-26-8, METLIN ID=763 ]","CAS Number":"58186-26-8","ChEBI ID":"","Compound Name":"Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-)","Ionization mode":"+","Mass":"357.2523","Retention Time":"1.168","Score":"72.46","KEGG ID":"","MS1 Composite Spectrum":"(358.2596, 2729.44)(359.2658, 624.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ilexolide A","Annotations":"Ilexolide A [ C35 H54 O7, overall=56.47, db=56.47, 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":"608.3726","Retention Time":"4.375","Score":"56.47","KEGG ID":"C08957","MS1 Composite Spectrum":"(609.3799, 2583.18)(610.3831, 928.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H54 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indican","Annotations":"Indican [ C14 H17 N O6, overall=75.60, db=75.60, CAS ID=487-60-5, KEGG ID=C08481, METLIN ID=524, HMP ID=HMDB00682 ]","CAS Number":"487-60-5","ChEBI ID":"","Compound Name":"Indican","Ionization mode":"+","Mass":"312.1322","Retention Time":"3.045","Score":"75.6","KEGG ID":"C08481","MS1 Composite Spectrum":"(313.1395, 5068.39)(314.1435, 1158.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N O6","Frequency":"1","HMP ID":"HMDB00682","LMP ID":""},{"Metabolite":"Indicumenone +1.205","Annotations":"Indicumenone [ C15 H24 O3, overall=41.38, db=41.38, KEGG ID=C17612, METLIN ID=71816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indicumenone +1.205","Ionization mode":"+","Mass":"252.1734","Retention Time":"1.205","Score":"41.38","KEGG ID":"C17612","MS1 Composite Spectrum":"(253.1811, 1285.12)(505.352, 720.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indicumenone +6.492","Annotations":"Indicumenone [ C15 H24 O3, overall=67.81, db=67.81, KEGG ID=C17612, METLIN ID=71816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indicumenone +6.492","Ionization mode":"+","Mass":"274.1536","Retention Time":"6.492","Score":"67.81","KEGG ID":"C17612","MS1 Composite Spectrum":"(275.1608, 2474.29)(276.1641, 647.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-acetaldoxime N-oxide","Annotations":"Indole-3-acetaldoxime N-oxide [ C10 H10 N2 O2, overall=61.38, db=61.38, KEGG ID=C17204, METLIN ID=71605 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Indole-3-acetaldoxime N-oxide","Ionization mode":"+","Mass":"190.075","Retention Time":"1.449","Score":"61.38","KEGG ID":"C17204","MS1 Composite Spectrum":"(213.0653, 839.39)(191.0821, 4113.46)(192.0931, 642.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Indoleacrylic acid","Annotations":"Indoleacrylic acid [ C11 H9 N O2, overall=74.26, db=74.26, CAS ID=1204-06-4, KEGG ID=C00331, METLIN ID=5702, HMP ID=HMDB00734 ]","CAS Number":"1204-06-4","ChEBI ID":"","Compound Name":"Indoleacrylic acid","Ionization mode":"+","Mass":"187.0633","Retention Time":"5.601","Score":"74.26","KEGG ID":"C00331","MS1 Composite Spectrum":"(188.0706, 3367.29)(189.0731, 672.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N O2","Frequency":"1","HMP ID":"HMDB00734","LMP ID":""},{"Metabolite":"Iretol","Annotations":"Iretol [ C7 H8 O4, overall=63.35, db=63.35, CAS ID=487-71-8, METLIN ID=43632 ]","CAS Number":"487-71-8","ChEBI ID":"","Compound Name":"Iretol","Ionization mode":"+","Mass":"156.0427","Retention Time":"1.095","Score":"63.35","KEGG ID":"","MS1 Composite Spectrum":"(157.0499, 4790.31)(158.0507, 795.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Iridotrial glucoside","Annotations":"Iridotrial glucoside [ C16 H24 O8, overall=18.16, db=18.16, KEGG ID=C11653, METLIN ID=41169 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Iridotrial glucoside","Ionization mode":"+","Mass":"344.1503","Retention Time":"1.118","Score":"18.16","KEGG ID":"C11653","MS1 Composite Spectrum":"(345.1553, 1068.09)(362.1848, 1970.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Irinotecan +1.85","Annotations":"Irinotecan [ C33 H38 N4 O6, overall=64.74, db=64.74, CAS ID=97682-44-5, KEGG ID=C16641, METLIN ID=71278 ]","CAS Number":"97682-44-5","ChEBI ID":"","Compound Name":"Irinotecan +1.85","Ionization mode":"+","Mass":"586.2782","Retention Time":"1.85","Score":"64.74","KEGG ID":"C16641","MS1 Composite Spectrum":"(587.2855, 1662.49)(588.2903, 798.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutylmethylxanthine","Annotations":"Isobutylmethylxanthine [ C10 H14 N4 O2, overall=41.46, db=41.46, CAS ID=28822-58-4, METLIN ID=44462 ]","CAS Number":"28822-58-4","ChEBI ID":"","Compound Name":"Isobutylmethylxanthine","Ionization mode":"+","Mass":"222.1122","Retention Time":"1.286","Score":"41.46","KEGG ID":"","MS1 Composite Spectrum":"(223.1195, 1594.38)(224.1288, 530.23)(225.1095, 646.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isobutyrylglycine +2.719","Annotations":"Isobutyrylglycine [ C6 H11 N O3, overall=56.51, db=56.51, CAS ID=15926-18-8, METLIN ID=5698, HMP ID=HMDB00730 ]","CAS Number":"15926-18-8","ChEBI ID":"","Compound Name":"Isobutyrylglycine +2.719","Ionization mode":"+","Mass":"145.074","Retention Time":"2.719","Score":"56.51","KEGG ID":"","MS1 Composite Spectrum":"(146.0813, 3848.44)(147.0865, 764.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3","Frequency":"1","HMP ID":"HMDB00730","LMP ID":""},{"Metabolite":"Isocarbamid +3.934","Annotations":"Isocarbamid [ C8 H15 N3 O2, overall=59.85, db=59.85, CAS ID=30979-48-7, KEGG ID=C19047, METLIN ID=72796 ]","CAS Number":"30979-48-7","ChEBI ID":"","Compound Name":"Isocarbamid +3.934","Ionization mode":"+","Mass":"185.1168","Retention Time":"3.934","Score":"59.85","KEGG ID":"C19047","MS1 Composite Spectrum":"(186.1241, 2899.07)(187.1219, 911.57)(188.1286, 818.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isofebrifugine +2.393","Annotations":"Isofebrifugine [ C16 H19 N3 O3, overall=60.44, db=60.44, CAS ID=32434-44-9, KEGG ID=C10698, METLIN ID=68505 ]","CAS Number":"32434-44-9","ChEBI ID":"","Compound Name":"Isofebrifugine +2.393","Ionization mode":"+","Mass":"323.1232","Retention Time":"2.393","Score":"60.44","KEGG ID":"C10698","MS1 Composite Spectrum":"(324.1304, 2443.45)(325.1357, 745.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"isopimara-7,15-dienal","Annotations":"isopimara-7,15-dienal [ C20 H30 O, overall=60.12, db=60.12, KEGG ID=C18222, METLIN ID=53617 ]","CAS Number":"","ChEBI ID":"","Compound Name":"isopimara-7,15-dienal","Ionization mode":"+","Mass":"308.2128","Retention Time":"1.423","Score":"60.12","KEGG ID":"C18222","MS1 Composite Spectrum":"(309.2201, 3073.13)(310.228, 779.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isopratol","Annotations":"Isopratol [ C16 H12 O4, overall=41.80, db=41.80, Lipid ID=LMPK12110036, METLIN ID=48472 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopratol","Ionization mode":"+","Mass":"268.0747","Retention Time":"1.204","Score":"41.8","KEGG ID":"","MS1 Composite Spectrum":"(269.0821, 1291.74)(554.1823, 661.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110036"},{"Metabolite":"Isoproturon","Annotations":"Isoproturon [ C12 H18 N2 O, overall=57.46, db=57.46, CAS ID=34123-59-6, KEGG ID=C11005, METLIN ID=68764 ]","CAS Number":"34123-59-6","ChEBI ID":"","Compound Name":"Isoproturon","Ionization mode":"+","Mass":"206.1432","Retention Time":"3.156","Score":"57.46","KEGG ID":"C11005","MS1 Composite Spectrum":"(207.1504, 4311.37)(208.1504, 1124.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isoproturon +6.456","Annotations":"Isoproturon [ C12 H18 N2 O, overall=63.31, db=63.31, CAS ID=34123-59-6, KEGG ID=C11005, METLIN ID=68764 ]","CAS Number":"34123-59-6","ChEBI ID":"","Compound Name":"Isoproturon +6.456","Ionization mode":"+","Mass":"228.1232","Retention Time":"6.456","Score":"63.31","KEGG ID":"C11005","MS1 Composite Spectrum":"(229.1305, 3232.22)(230.1386, 733.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin +1.225","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=57.44, db=57.44, 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 +1.225","Ionization mode":"+","Mass":"590.309","Retention Time":"1.225","Score":"57.44","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3163, 10887.41)(592.3218, 6447.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"1","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"I-Urobilin +6.068","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=73.93, db=73.93, 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 +6.068","Ionization mode":"+","Mass":"590.3101","Retention Time":"6.068","Score":"73.93","KEGG ID":"C05794","MS1 Composite Spectrum":"(591.3174, 4240.07)(592.3208, 1662.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"1","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Ivermectin B1a","Annotations":"Ivermectin B1a [ C48 H74 O14, overall=60.34, db=60.34, 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":"891.5339","Retention Time":"2.378","Score":"60.34","KEGG ID":"C07970","MS1 Composite Spectrum":"(892.5411, 2577.56)(893.5446, 1699.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H74 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ivermectin B1a +2.617","Annotations":"Ivermectin B1a [ C48 H74 O14, overall=96.27, db=96.27, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ]","CAS Number":"71827-03-7","ChEBI ID":"","Compound Name":"Ivermectin B1a +2.617","Ionization mode":"+","Mass":"891.5339","Retention Time":"2.617","Score":"96.27","KEGG ID":"C07970","MS1 Composite Spectrum":"(892.5412, 6073.84)(893.5439, 3018.38)(894.548, 1053.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H74 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 018 2-hydroxyindole metabolite","Annotations":"JWH 018 2-hydroxyindole metabolite [ C24 H23 N O2, overall=60.48, db=60.48, METLIN ID=64904 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JWH 018 2-hydroxyindole metabolite","Ionization mode":"+","Mass":"357.1723","Retention Time":"5.59","Score":"60.48","KEGG ID":"","MS1 Composite Spectrum":"(358.1796, 2359.21)(359.1835, 1137.76)","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=51.59, db=51.59, METLIN ID=64776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JWH 073 2-hydroxyindole","Ionization mode":"+","Mass":"343.1541","Retention Time":"1.378","Score":"51.59","KEGG ID":"","MS1 Composite Spectrum":"(344.1613, 1405.09)(345.1727, 615.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 251","Annotations":"JWH 251 [ C22 H25 N O, overall=45.70, db=45.70, CAS ID=864445-39-6, METLIN ID=64769 ]","CAS Number":"864445-39-6","ChEBI ID":"","Compound Name":"JWH 251","Ionization mode":"+","Mass":"319.1964","Retention Time":"1.097","Score":"45.7","KEGG ID":"","MS1 Composite Spectrum":"(320.2037, 2691.9)(321.2027, 1268.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kaempferol 3-(2''''-sinapylglucosyl)(1-4)(6'''-sinapylglucosyl)(1-2)-galactoside","Annotations":"Kaempferol 3-(2''''-sinapylglucosyl)(1-4)(6'''-sinapylglucosyl)(1-2)-galactoside [ C55 H60 O29, overall=48.59, db=48.59, Lipid ID=LMPK12111699, METLIN ID=50115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3-(2''''-sinapylglucosyl)(1-4)(6'''-sinapylglucosyl)(1-2)-galactoside","Ionization mode":"+","Mass":"1206.3029","Retention Time":"1.026","Score":"48.59","KEGG ID":"","MS1 Composite Spectrum":"(1207.31, 1229.47)(1208.31, 1386.02)(1209.3063, 900.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H60 O29","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111699"},{"Metabolite":"Kaempferol 3-apioside-7-rhamnosyl-(1-6)-(2''-(E)-caffeoylglactoside)","Annotations":"Kaempferol 3-apioside-7-rhamnosyl-(1-6)-(2''-(E)-caffeoylglactoside) [ C41 H44 O22, overall=12.07, db=12.07, Lipid ID=LMPK12111968, METLIN ID=50384 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3-apioside-7-rhamnosyl-(1-6)-(2''-(E)-caffeoylglactoside)","Ionization mode":"+","Mass":"888.226","Retention Time":"1.015","Score":"12.07","KEGG ID":"","MS1 Composite Spectrum":"(889.2353, 991.7)(890.2331, 917.03)(891.2344, 875.07)(906.2596, 5000.65)(907.2604, 4369.81)(908.246, 8322.14)(909.2435, 6937.9)(910.2344, 7898.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H44 O22","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111968"},{"Metabolite":"Karanjachromene","Annotations":"Karanjachromene [ C21 H18 O4, overall=23.89, db=23.89, Lipid ID=LMPK12111544, METLIN ID=49965 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Karanjachromene","Ionization mode":"+","Mass":"334.1239","Retention Time":"6.218","Score":"23.89","KEGG ID":"","MS1 Composite Spectrum":"(357.1147, 737.48)(335.131, 2467.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111544"},{"Metabolite":"Karbutilate","Annotations":"Karbutilate [ C14 H21 N3 O3, overall=69.59, db=69.59, CAS ID=4849-32-5, KEGG ID=C18433, METLIN ID=72240 ]","CAS Number":"4849-32-5","ChEBI ID":"","Compound Name":"Karbutilate","Ionization mode":"+","Mass":"301.1401","Retention Time":"8.093","Score":"69.59","KEGG ID":"C18433","MS1 Composite Spectrum":"(302.1474, 4071.4)(303.1474, 929.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kentsin","Annotations":"Kentsin [ C21 H40 N8 O6, overall=37.21, db=37.21, CAS ID=56767-30-7, METLIN ID=58311, HMP ID=HMDB05776 ]","CAS Number":"56767-30-7","ChEBI ID":"","Compound Name":"Kentsin","Ionization mode":"+","Mass":"522.2846","Retention Time":"2.626","Score":"37.21","KEGG ID":"","MS1 Composite Spectrum":"(523.2919, 760.0)(524.2961, 826.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 N8 O6","Frequency":"1","HMP ID":"HMDB05776","LMP ID":""},{"Metabolite":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.954","Annotations":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=47.41, db=47.41, CAS ID=6739-31-7, METLIN ID=1219 ]","CAS Number":"6739-31-7","ChEBI ID":"","Compound Name":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.954","Ionization mode":"+","Mass":"225.1002","Retention Time":"6.954","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(226.1076, 1769.91)(243.133, 624.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lactaroviolin","Annotations":"Lactaroviolin [ C15 H14 O, overall=40.18, db=40.18, CAS ID=85-33-6, KEGG ID=C09696, METLIN ID=67890 ]","CAS Number":"85-33-6","ChEBI ID":"","Compound Name":"Lactaroviolin","Ionization mode":"+","Mass":"210.1056","Retention Time":"6.48","Score":"40.18","KEGG ID":"C09696","MS1 Composite Spectrum":"(211.1118, 937.91)(228.1396, 3957.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +2.018","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=56.12, db=56.12, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +2.018","Ionization mode":"+","Mass":"183.09","Retention Time":"2.018","Score":"56.12","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.0973, 6189.02)(185.0979, 1526.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +3.188","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=56.95, db=56.95, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +3.188","Ionization mode":"+","Mass":"183.0901","Retention Time":"3.188","Score":"56.95","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.0974, 3511.88)(185.0991, 1003.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Adrenaline +6.16","Annotations":"L-Adrenaline [ C9 H13 N O3, overall=78.80, db=78.80, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ]","CAS Number":"51-43-4","ChEBI ID":"","Compound Name":"L-Adrenaline +6.16","Ionization mode":"+","Mass":"183.0901","Retention Time":"6.16","Score":"78.8","KEGG ID":"C00788","MS1 Composite Spectrum":"(184.0973, 8585.23)(185.1022, 1093.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin A +1.675","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=69.66, db=69.66, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ]","CAS Number":"93771-82-5","ChEBI ID":"","Compound Name":"Lanceotoxin A +1.675","Ionization mode":"+","Mass":"620.284","Retention Time":"1.675","Score":"69.66","KEGG ID":"C08872","MS1 Composite Spectrum":"(621.2912, 4155.49)(622.2949, 1756.81)(623.3022, 1037.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B +2.773","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=57.87, db=57.87, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B +2.773","Ionization mode":"+","Mass":"604.2885","Retention Time":"2.773","Score":"57.87","KEGG ID":"C08873","MS1 Composite Spectrum":"(605.2958, 1616.82)(606.3005, 1097.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lauryl hydrogen sulfate +1.211","Annotations":"Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=52.51, db=52.51, 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 +1.211","Ionization mode":"+","Mass":"266.1554","Retention Time":"1.211","Score":"52.51","KEGG ID":"C11166","MS1 Composite Spectrum":"(267.1627, 3808.39)(268.1687, 1074.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O4 S","Frequency":"1","HMP ID":"HMDB05004","LMP ID":""},{"Metabolite":"L-Dopa +2.865","Annotations":"L-Dopa [ C9 H11 N O4, overall=62.31, db=62.31, 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 +2.865","Ionization mode":"+","Mass":"214.096","Retention Time":"2.865","Score":"62.31","KEGG ID":"C00355","MS1 Composite Spectrum":"(215.1033, 2105.49)(216.1072, 694.28)(217.1039, 671.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4","Frequency":"1","HMP ID":"HMDB00181","LMP ID":""},{"Metabolite":"Lentiginosine +1.216","Annotations":"Lentiginosine [ C8 H15 N O2, overall=50.69, db=50.69, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +1.216","Ionization mode":"+","Mass":"179.0944","Retention Time":"1.216","Score":"50.69","KEGG ID":"C10155","MS1 Composite Spectrum":"(180.1017, 3581.58)(181.0973, 837.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lentiginosine +6.376","Annotations":"Lentiginosine [ C8 H15 N O2, overall=47.56, db=47.56, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ]","CAS Number":"125279-72-3","ChEBI ID":"","Compound Name":"Lentiginosine +6.376","Ionization mode":"+","Mass":"157.1102","Retention Time":"6.376","Score":"47.56","KEGG ID":"C10155","MS1 Composite Spectrum":"(158.1175, 2563.27)(159.1141, 568.41)(160.1072, 1332.45)(175.144, 3975.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leontiformine","Annotations":"Leontiformine [ C15 H26 N2 O, overall=73.95, db=73.95, CAS ID=29073-26-5, KEGG ID=C10771, METLIN ID=68566 ]","CAS Number":"29073-26-5","ChEBI ID":"","Compound Name":"Leontiformine","Ionization mode":"+","Mass":"272.1848","Retention Time":"7.205","Score":"73.95","KEGG ID":"C10771","MS1 Composite Spectrum":"(273.192, 2838.58)(274.2015, 560.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lepidissipyrone +5.579","Annotations":"Lepidissipyrone [ C24 H22 O7, overall=49.02, db=49.02, Lipid ID=LMPK12140212, METLIN ID=52701 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lepidissipyrone +5.579","Ionization mode":"+","Mass":"422.1398","Retention Time":"5.579","Score":"49.02","KEGG ID":"","MS1 Composite Spectrum":"(423.1471, 4402.11)(424.1509, 1575.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140212"},{"Metabolite":"Letrozole +1.257","Annotations":"Letrozole [ C17 H11 N5, overall=74.74, db=74.74, KEGG ID=C08163, METLIN ID=43225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Letrozole +1.257","Ionization mode":"+","Mass":"302.1275","Retention Time":"1.257","Score":"74.74","KEGG ID":"C08163","MS1 Composite Spectrum":"(303.1348, 7028.54)(304.136, 1864.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Lys Tyr","Annotations":"Leu Lys Tyr [ C21 H34 N4 O5, overall=16.67, db=16.67, METLIN ID=15923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Lys Tyr","Ionization mode":"+","Mass":"422.2554","Retention Time":"1.331","Score":"16.67","KEGG ID":"","MS1 Composite Spectrum":"(867.5067, 1186.47)(423.2617, 2295.08)(424.279, 917.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leucyl-leucine","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=41.76, db=41.76, 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":"266.1602","Retention Time":"1.258","Score":"41.76","KEGG ID":"C11332","MS1 Composite Spectrum":"(267.1675, 2224.48)(268.1645, 658.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Levetiracetam","Annotations":"Levetiracetam [ C8 H14 N2 O2, overall=61.01, db=61.01, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ]","CAS Number":"102767-28-2","ChEBI ID":"","Compound Name":"Levetiracetam","Ionization mode":"+","Mass":"170.106","Retention Time":"4.965","Score":"61.01","KEGG ID":"C07841","MS1 Composite Spectrum":"(171.1133, 3917.9)(172.114, 808.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Glutamic acid n-butyl ester +1.175","Annotations":"L-Glutamic acid n-butyl ester [ C9 H17 N O4, overall=31.93, db=31.93, CAS ID=152726-66-4, METLIN ID=3544 ]","CAS Number":"152726-66-4","ChEBI ID":"","Compound Name":"L-Glutamic acid n-butyl ester +1.175","Ionization mode":"+","Mass":"203.1144","Retention Time":"1.175","Score":"31.93","KEGG ID":"","MS1 Composite Spectrum":"(204.1231, 1231.76)(221.1476, 1273.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Histidinal +4.192","Annotations":"L-Histidinal [ C6 H9 N3 O, overall=63.96, db=63.96, CAS ID=, KEGG ID=C01929, METLIN ID=63490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Histidinal +4.192","Ionization mode":"+","Mass":"139.0742","Retention Time":"4.192","Score":"63.96","KEGG ID":"C01929","MS1 Composite Spectrum":"(140.0815, 4619.42)(141.0874, 727.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homotyrosine +6.338","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=66.17, db=66.17, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine +6.338","Ionization mode":"+","Mass":"195.0901","Retention Time":"6.338","Score":"66.17","KEGG ID":"C18622","MS1 Composite Spectrum":"(196.0974, 4728.0)(197.1009, 1054.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Limocitrol 3-[alpha-L-arabinopyranosyl-(1-3)[galactosyl-(1-6)]-galactoside]","Annotations":"Limocitrol 3-[alpha-L-arabinopyranosyl-(1-3)[galactosyl-(1-6)]-galactoside] [ C35 H44 O23, overall=36.01, db=36.01, Lipid ID=LMPK12113319, METLIN ID=51731 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Limocitrol 3-[alpha-L-arabinopyranosyl-(1-3)[galactosyl-(1-6)]-galactoside]","Ionization mode":"+","Mass":"854.2116","Retention Time":"1.039","Score":"36.01","KEGG ID":"","MS1 Composite Spectrum":"(855.2188, 1638.73)(856.208, 1258.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 O23","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113319"},{"Metabolite":"Linoleoyl Ethanolamide +1.219","Annotations":"Linoleoyl Ethanolamide [ C20 H37 N O2, overall=46.62, db=46.62, 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 +1.219","Ionization mode":"+","Mass":"340.3082","Retention Time":"1.219","Score":"46.62","KEGG ID":"","MS1 Composite Spectrum":"(341.3154, 1925.06)(342.3139, 680.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H37 N O2","Frequency":"1","HMP ID":"HMDB12252","LMP ID":"LMFA08040004"},{"Metabolite":"Liquiritigenin 7-apiofuranoside-4'-glucoside","Annotations":"Liquiritigenin 7-apiofuranoside-4'-glucoside [ C26 H30 O13, overall=46.19, db=46.19, Lipid ID=LMPK12140024, METLIN ID=52514 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Liquiritigenin 7-apiofuranoside-4'-glucoside","Ionization mode":"+","Mass":"550.1729","Retention Time":"4.132","Score":"46.19","KEGG ID":"","MS1 Composite Spectrum":"(551.1802, 2011.22)(552.1845, 687.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H30 O13","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140024"},{"Metabolite":"Lisinopril","Annotations":"Lisinopril [ C21 H31 N3 O5, overall=59.31, db=59.31, CAS ID=76547-98-3, KEGG ID=C07077, METLIN ID=1009 ]","CAS Number":"76547-98-3","ChEBI ID":"","Compound Name":"Lisinopril","Ionization mode":"+","Mass":"405.2261","Retention Time":"9.224","Score":"59.31","KEGG ID":"C07077","MS1 Composite Spectrum":"(406.2333, 1623.37)(407.2366, 1031.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-NIO","Annotations":"L-NIO [ C7 H15 N3 O2, overall=66.12, db=66.12, CAS ID=36889-13-1, METLIN ID=62971 ]","CAS Number":"36889-13-1","ChEBI ID":"","Compound Name":"L-NIO","Ionization mode":"+","Mass":"173.1168","Retention Time":"5.052","Score":"66.12","KEGG ID":"","MS1 Composite Spectrum":"(174.1241, 4223.88)(175.126, 835.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-O-Methylthreonine +6.068","Annotations":"L-O-Methylthreonine [ C5 H11 N O3, overall=46.93, db=46.93, CAS ID=88642-93-7, METLIN ID=44769 ]","CAS Number":"88642-93-7","ChEBI ID":"","Compound Name":"L-O-Methylthreonine +6.068","Ionization mode":"+","Mass":"133.0746","Retention Time":"6.068","Score":"46.93","KEGG ID":"","MS1 Composite Spectrum":"(289.1402, 701.29)(134.0815, 1879.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lophophorine +3.607","Annotations":"Lophophorine [ C13 H17 N O3, overall=74.11, db=74.11, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ]","CAS Number":"17627-78-0","ChEBI ID":"","Compound Name":"Lophophorine +3.607","Ionization mode":"+","Mass":"257.1017","Retention Time":"3.607","Score":"74.11","KEGG ID":"C09573","MS1 Composite Spectrum":"(258.109, 5709.02)(259.1147, 1085.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Loxtidine","Annotations":"Loxtidine [ C19 H29 N5 O2, overall=39.78, db=39.78, CAS ID=76956-02-0, KEGG ID=C11805, METLIN ID=69234 ]","CAS Number":"76956-02-0","ChEBI ID":"","Compound Name":"Loxtidine","Ionization mode":"+","Mass":"359.2313","Retention Time":"1.25","Score":"39.78","KEGG ID":"C11805","MS1 Composite Spectrum":"(360.2377, 1944.77)(377.2675, 1024.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H29 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-prolyl-L-proline +2.828","Annotations":"L-prolyl-L-proline [ C10 H16 N2 O3, overall=52.42, db=52.42, METLIN ID=62027, HMP ID=HMDB11180 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-proline +2.828","Ionization mode":"+","Mass":"212.1167","Retention Time":"2.828","Score":"52.42","KEGG ID":"","MS1 Composite Spectrum":"(213.124, 2188.23)(214.1243, 788.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3","Frequency":"1","HMP ID":"HMDB11180","LMP ID":""},{"Metabolite":"L-Urobilin +1.684","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=71.38, db=71.38, 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 +1.684","Ionization mode":"+","Mass":"594.3412","Retention Time":"1.684","Score":"71.38","KEGG ID":"C05793","MS1 Composite Spectrum":"(595.3485, 5746.57)(596.3522, 2890.99)(597.3609, 1353.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"1","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"L-Urobilinogen +2.104","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=59.00, db=59.00, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen +2.104","Ionization mode":"+","Mass":"596.3573","Retention Time":"2.104","Score":"59","KEGG ID":"C05789","MS1 Composite Spectrum":"(597.3646, 1209.76)(598.3663, 722.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilinogen +6.666","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=73.54, db=73.54, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen +6.666","Ionization mode":"+","Mass":"596.3575","Retention Time":"6.666","Score":"73.54","KEGG ID":"C05789","MS1 Composite Spectrum":"(597.3647, 2182.9)(598.3662, 717.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Arg Arg +1.25","Annotations":"Lys Arg Arg [ C18 H38 N10 O4, overall=53.94, db=53.94, METLIN ID=23439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Arg Arg +1.25","Ionization mode":"+","Mass":"458.3061","Retention Time":"1.25","Score":"53.94","KEGG ID":"","MS1 Composite Spectrum":"(459.3134, 1305.31)(460.3105, 700.49)(461.3249, 1129.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Gly +6.484","Annotations":"Lys Gly [ C8 H17 N3 O3, overall=50.72, db=50.72, METLIN ID=23747 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Gly +6.484","Ionization mode":"+","Mass":"203.1279","Retention Time":"6.484","Score":"50.72","KEGG ID":"","MS1 Composite Spectrum":"(204.1352, 2113.17)(205.1339, 685.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His Leu","Annotations":"Lys His Leu [ C18 H32 N6 O4, overall=44.03, db=44.03, METLIN ID=17887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His Leu","Ionization mode":"+","Mass":"396.2472","Retention Time":"1.367","Score":"44.03","KEGG ID":"","MS1 Composite Spectrum":"(397.2546, 1381.38)(414.2809, 877.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Phe Gln +1.35","Annotations":"Lys Phe Gln [ C20 H31 N5 O5, overall=23.13, db=23.13, METLIN ID=22733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Phe Gln +1.35","Ionization mode":"+","Mass":"421.2358","Retention Time":"1.35","Score":"23.13","KEGG ID":"","MS1 Composite Spectrum":"(422.2435, 2302.39)(439.269, 1289.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Thr Tyr +2.895","Annotations":"Lys Thr Tyr [ C19 H30 N4 O6, overall=79.94, db=79.94, METLIN ID=17627 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Thr Tyr +2.895","Ionization mode":"+","Mass":"410.2155","Retention Time":"2.895","Score":"79.94","KEGG ID":"","MS1 Composite Spectrum":"(411.2227, 4829.68)(412.2271, 982.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Thr Tyr +2.898","Annotations":"Lys Thr Tyr [ C19 H30 N4 O6, overall=72.51, db=72.51, METLIN ID=17627 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Thr Tyr +2.898","Ionization mode":"+","Mass":"427.2418","Retention Time":"2.898","Score":"72.51","KEGG ID":"","MS1 Composite Spectrum":"(428.2491, 3033.72)(429.252, 886.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Tyr Gly","Annotations":"Lys Tyr Gly [ C17 H26 N4 O5, overall=45.59, db=45.59, METLIN ID=22856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Tyr Gly","Ionization mode":"+","Mass":"366.1891","Retention Time":"2.54","Score":"45.59","KEGG ID":"","MS1 Composite Spectrum":"(367.1959, 894.2)(384.2233, 1533.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Tyr Gly +2.542","Annotations":"Lys Tyr Gly [ C17 H26 N4 O5, overall=55.73, db=55.73, METLIN ID=22856 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Tyr Gly +2.542","Ionization mode":"+","Mass":"383.2159","Retention Time":"2.542","Score":"55.73","KEGG ID":"","MS1 Composite Spectrum":"(384.2232, 1524.13)(385.2331, 507.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"LysoPC(14:1(9Z))","Annotations":"LysoPC(14:1(9Z)) [ C22 H45 N O7 P, overall=36.45, db=36.45, CAS ID=, KEGG ID=C04230, METLIN ID=61690, HMP ID=HMDB10380 ]","CAS Number":"","ChEBI ID":"","Compound Name":"LysoPC(14:1(9Z))","Ionization mode":"+","Mass":"465.2876","Retention Time":"1.337","Score":"36.45","KEGG ID":"C04230","MS1 Composite Spectrum":"(466.2952, 1073.63)(483.321, 1071.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H45 N O7 P","Frequency":"1","HMP ID":"HMDB10380","LMP ID":""},{"Metabolite":"Makisterone A +1.48","Annotations":"Makisterone A [ C28 H46 O7, overall=57.84, db=57.84, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ]","CAS Number":"20137-14-8","ChEBI ID":"","Compound Name":"Makisterone A +1.48","Ionization mode":"+","Mass":"494.3234","Retention Time":"1.48","Score":"57.84","KEGG ID":"C16874","MS1 Composite Spectrum":"(495.3306, 2500.12)(496.3335, 1321.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Malyngamide C acetate","Annotations":"Malyngamide C acetate [ C26 H40 Cl N O6, overall=48.55, db=48.55, METLIN ID=65439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malyngamide C acetate","Ionization mode":"+","Mass":"514.2791","Retention Time":"2.775","Score":"48.55","KEGG ID":"","MS1 Composite Spectrum":"(515.2864, 1414.32)(516.2885, 984.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 Cl N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mebhydrolin","Annotations":"Mebhydrolin [ C19 H20 N2, overall=65.69, db=65.69, CAS ID=524-81-2, METLIN ID=43471 ]","CAS Number":"524-81-2","ChEBI ID":"","Compound Name":"Mebhydrolin","Ionization mode":"+","Mass":"298.1461","Retention Time":"8.553","Score":"65.69","KEGG ID":"","MS1 Composite Spectrum":"(299.1534, 4851.0)(300.1561, 1231.75)(301.1536, 786.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mebhydrolin +8.612","Annotations":"Mebhydrolin [ C19 H20 N2, overall=64.25, db=64.25, CAS ID=524-81-2, METLIN ID=43471 ]","CAS Number":"524-81-2","ChEBI ID":"","Compound Name":"Mebhydrolin +8.612","Ionization mode":"+","Mass":"298.1461","Retention Time":"8.612","Score":"64.25","KEGG ID":"","MS1 Composite Spectrum":"(299.1534, 5920.28)(300.1557, 983.67)(301.1479, 909.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQ","Annotations":"MeIQ [ C12 H12 N4, overall=66.03, db=66.03, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ]","CAS Number":"77094-11-2","ChEBI ID":"","Compound Name":"MeIQ","Ionization mode":"+","Mass":"229.1306","Retention Time":"1.475","Score":"66.03","KEGG ID":"C19254","MS1 Composite Spectrum":"(230.1379, 3856.56)(231.145, 722.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQ +1.189","Annotations":"MeIQ [ C12 H12 N4, overall=40.04, db=40.04, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ]","CAS Number":"77094-11-2","ChEBI ID":"","Compound Name":"MeIQ +1.189","Ionization mode":"+","Mass":"212.1073","Retention Time":"1.189","Score":"40.04","KEGG ID":"C19254","MS1 Composite Spectrum":"(213.1148, 1187.1)(230.1408, 1087.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MeIQx +7.169","Annotations":"MeIQx [ C11 H11 N5, overall=77.66, db=77.66, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ]","CAS Number":"77500-04-0","ChEBI ID":"","Compound Name":"MeIQx +7.169","Ionization mode":"+","Mass":"213.1006","Retention Time":"7.169","Score":"77.66","KEGG ID":"C19255","MS1 Composite Spectrum":"(214.1079, 4903.66)(215.1148, 739.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Melamine","Annotations":"Melamine [ C3 H6 N6, overall=67.93, db=67.93, CAS ID=108-78-1, KEGG ID=C08737, METLIN ID=67157 ]","CAS Number":"108-78-1","ChEBI ID":"","Compound Name":"Melamine","Ionization mode":"+","Mass":"126.0657","Retention Time":"3.761","Score":"67.93","KEGG ID":"C08737","MS1 Composite Spectrum":"(127.073, 3426.87)(128.0715, 420.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Meperidine (pethidine)","Annotations":"Meperidine (pethidine) [ C15 H21 N O2, overall=44.29, db=44.29, 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":"269.1379","Retention Time":"6.597","Score":"44.29","KEGG ID":"C07128","MS1 Composite Spectrum":"(270.1452, 2555.37)(271.156, 1243.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mepronil","Annotations":"Mepronil [ C17 H19 N O2, overall=49.69, db=49.69, CAS ID=55814-41-0, KEGG ID=C18548, METLIN ID=72353 ]","CAS Number":"55814-41-0","ChEBI ID":"","Compound Name":"Mepronil","Ionization mode":"+","Mass":"269.1398","Retention Time":"6.212","Score":"49.69","KEGG ID":"C18548","MS1 Composite Spectrum":"(270.147, 1843.4)(271.1529, 765.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Meradimate","Annotations":"Meradimate [ C17 H25 N O2, overall=33.56, db=33.56, CAS ID=, METLIN ID=43246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Meradimate","Ionization mode":"+","Mass":"258.1619","Retention Time":"3.049","Score":"33.56","KEGG ID":"","MS1 Composite Spectrum":"(259.1673, 1168.01)(276.1979, 2039.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mescaline +1.457","Annotations":"Mescaline [ C11 H17 N O3, overall=42.47, db=42.47, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ]","CAS Number":"54-04-6","ChEBI ID":"","Compound Name":"Mescaline +1.457","Ionization mode":"+","Mass":"211.1234","Retention Time":"1.457","Score":"42.47","KEGG ID":"C06546","MS1 Composite Spectrum":"(212.1306, 3862.17)(213.1312, 1028.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mescaline +1.71","Annotations":"Mescaline [ C11 H17 N O3, overall=40.50, db=40.50, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ]","CAS Number":"54-04-6","ChEBI ID":"","Compound Name":"Mescaline +1.71","Ionization mode":"+","Mass":"211.1204","Retention Time":"1.71","Score":"40.5","KEGG ID":"C06546","MS1 Composite Spectrum":"(212.1294, 2168.06)(229.1525, 1361.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=59.92, db=59.92, 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":"296.1627","Retention Time":"1.248","Score":"59.92","KEGG ID":"C05790","MS1 Composite Spectrum":"(297.1712, 775.0)(593.3318, 2168.22)(594.3372, 1131.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen +1.447","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=72.89, db=72.89, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +1.447","Ionization mode":"+","Mass":"614.3076","Retention Time":"1.447","Score":"72.89","KEGG ID":"C05790","MS1 Composite Spectrum":"(615.3149, 9514.2)(616.3187, 3840.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesobilirubinogen +1.605","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=63.38, db=63.38, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen +1.605","Ionization mode":"+","Mass":"592.3246","Retention Time":"1.605","Score":"63.38","KEGG ID":"C05790","MS1 Composite Spectrum":"(593.3319, 1571.8)(594.337, 753.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"1","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"Mesoporphyrin IX","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=69.84, db=69.84, 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":"566.291","Retention Time":"9.121","Score":"69.84","KEGG ID":"","MS1 Composite Spectrum":"(567.2983, 2475.05)(568.3, 774.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"1","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Met Thr","Annotations":"Met Thr [ C9 H18 N2 O4 S, overall=31.28, db=31.28, METLIN ID=23742 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Thr","Ionization mode":"+","Mass":"250.0961","Retention Time":"6.665","Score":"31.28","KEGG ID":"","MS1 Composite Spectrum":"(251.1038, 3016.75)(268.1273, 793.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +6.465","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=46.00, db=46.00, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +6.465","Ionization mode":"+","Mass":"236.1553","Retention Time":"6.465","Score":"46","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1626, 2302.08)(238.1596, 705.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metabutethamine +9.304","Annotations":"Metabutethamine [ C13 H20 N2 O2, overall=80.98, db=80.98, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ]","CAS Number":"4439-25-2","ChEBI ID":"","Compound Name":"Metabutethamine +9.304","Ionization mode":"+","Mass":"236.1522","Retention Time":"9.304","Score":"80.98","KEGG ID":"C17723","MS1 Composite Spectrum":"(237.1595, 7161.46)(238.1638, 1357.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metamitron +6.552","Annotations":"Metamitron [ C10 H10 N4 O, overall=59.51, db=59.51, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ]","CAS Number":"41394-05-2","ChEBI ID":"","Compound Name":"Metamitron +6.552","Ionization mode":"+","Mass":"202.0858","Retention Time":"6.552","Score":"59.51","KEGG ID":"C10930","MS1 Composite Spectrum":"(203.093, 2143.69)(204.0953, 778.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methacholine +1.591","Annotations":"Methacholine [ C8 H18 N O2, overall=45.58, db=45.58, CAS ID=62-51-1, KEGG ID=C07471, METLIN ID=43545 ]","CAS Number":"62-51-1","ChEBI ID":"","Compound Name":"Methacholine +1.591","Ionization mode":"+","Mass":"159.1258","Retention Time":"1.591","Score":"45.58","KEGG ID":"C07471","MS1 Composite Spectrum":"(182.1182, 1423.6)(160.1326, 4453.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H18 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methocarbamol","Annotations":"Methocarbamol [ C11 H15 N O5, overall=63.74, db=63.74, METLIN ID=43251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methocarbamol","Ionization mode":"+","Mass":"241.096","Retention Time":"6.842","Score":"63.74","KEGG ID":"","MS1 Composite Spectrum":"(242.1033, 3006.97)(243.1058, 718.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methocarbamol +2.92","Annotations":"Methocarbamol [ C11 H15 N O5, overall=27.28, db=27.28, METLIN ID=43251 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methocarbamol +2.92","Ionization mode":"+","Mass":"241.0974","Retention Time":"2.92","Score":"27.28","KEGG ID":"","MS1 Composite Spectrum":"(242.1048, 2947.27)(259.13, 836.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 13-sophorosyloxydocosanoate","Annotations":"methyl 13-sophorosyloxydocosanoate [ C35 H66 O13, overall=56.20, db=56.20, Lipid ID=LMFA13020002, METLIN ID=46609 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 13-sophorosyloxydocosanoate","Ionization mode":"+","Mass":"716.4308","Retention Time":"7.367","Score":"56.2","KEGG ID":"","MS1 Composite Spectrum":"(717.4381, 8006.19)(718.4406, 1080.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H66 O13","Frequency":"1","HMP ID":"","LMP ID":"LMFA13020002"},{"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=48.94, db=48.94, 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":"310.1785","Retention Time":"1.103","Score":"48.94","KEGG ID":"","MS1 Composite Spectrum":"(311.1857, 2857.49)(312.1837, 1056.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050151"},{"Metabolite":"Methylsulfomycin I","Annotations":"Methylsulfomycin I [ C55 H54 N16 O16 S2, overall=63.57, db=63.57, KEGG ID=C15741, METLIN ID=71072 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methylsulfomycin I","Ionization mode":"+","Mass":"1280.323","Retention Time":"1.039","Score":"63.57","KEGG ID":"C15741","MS1 Composite Spectrum":"(1281.3303, 2265.5)(1282.3285, 1558.37)(1283.3254, 1089.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H54 N16 O16 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mexacarbate +9.759","Annotations":"Mexacarbate [ C12 H18 N2 O2, overall=68.55, db=68.55, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ]","CAS Number":"315-18-4","ChEBI ID":"","Compound Name":"Mexacarbate +9.759","Ionization mode":"+","Mass":"222.1371","Retention Time":"9.759","Score":"68.55","KEGG ID":"C18952","MS1 Composite Spectrum":"(223.1444, 2376.55)(224.1433, 479.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MG(0:0/20:3(11Z,14Z,17Z)/0:0)","Annotations":"MG(0:0/20:3(11Z,14Z,17Z)/0:0) [ C23 H40 O4, overall=63.89, db=63.89, METLIN ID=62329, HMP ID=HMDB11545 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/20:3(11Z,14Z,17Z)/0:0)","Ionization mode":"+","Mass":"397.3191","Retention Time":"1.081","Score":"63.89","KEGG ID":"","MS1 Composite Spectrum":"(398.3264, 2973.64)(399.3301, 1265.14)(400.3358, 2338.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O4","Frequency":"1","HMP ID":"HMDB11545","LMP ID":""},{"Metabolite":"MG(16:1(9Z)/0:0/0:0)","Annotations":"MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=58.58, db=58.58, METLIN ID=62347, HMP ID=HMDB11565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:1(9Z)/0:0/0:0)","Ionization mode":"+","Mass":"345.2881","Retention Time":"2.369","Score":"58.58","KEGG ID":"","MS1 Composite Spectrum":"(346.2954, 1560.35)(347.2978, 841.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O4","Frequency":"1","HMP ID":"HMDB11565","LMP ID":""},{"Metabolite":"MG(18:0/0:0/0:0)","Annotations":"MG(18:0/0:0/0:0) [ C21 H42 O4, overall=65.85, db=65.85, METLIN ID=61993, HMP ID=HMDB11131 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(18:0/0:0/0:0)","Ionization mode":"+","Mass":"380.2904","Retention Time":"1.111","Score":"65.85","KEGG ID":"","MS1 Composite Spectrum":"(381.2977, 5872.41)(382.3014, 2174.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 O4","Frequency":"1","HMP ID":"HMDB11131","LMP ID":""},{"Metabolite":"MGK 264","Annotations":"MGK 264 [ C17 H25 N O2, overall=68.39, db=68.39, 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":"297.17","Retention Time":"2.951","Score":"68.39","KEGG ID":"C18795","MS1 Composite Spectrum":"(298.1773, 3003.29)(299.1784, 794.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Micropine","Annotations":"Micropine [ C16 H27 N O2, overall=78.77, db=78.77, Lipid ID=LMSP01080050, METLIN ID=53950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Micropine","Ionization mode":"+","Mass":"282.2308","Retention Time":"9.511","Score":"78.77","KEGG ID":"","MS1 Composite Spectrum":"(283.238, 8447.71)(284.2412, 1033.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N O2","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080050"},{"Metabolite":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.318","Annotations":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 [ C27 H36 F6 O2, overall=71.18, db=71.18, Lipid ID=LMST03020081, METLIN ID=42021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.318","Ionization mode":"+","Mass":"528.2414","Retention Time":"1.318","Score":"71.18","KEGG ID":"","MS1 Composite Spectrum":"(529.2487, 16183.25)(530.2507, 6446.3)(531.2568, 1894.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F6 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST03020081"},{"Metabolite":"MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol +1.042","Annotations":"MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol [ C28 H46 O4, overall=53.60, db=53.60, Lipid ID=LMST03020381, METLIN ID=42313 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol +1.042","Ionization mode":"+","Mass":"463.3633","Retention Time":"1.042","Score":"53.6","KEGG ID":"","MS1 Composite Spectrum":"(464.3706, 1855.4)(465.3759, 812.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST03020381"},{"Metabolite":"MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26","Annotations":"MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26 [ C29 H46 F2 O3, overall=47.40, db=47.40, Lipid ID=LMST03020403, METLIN ID=42333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26","Ionization mode":"+","Mass":"480.3439","Retention Time":"1.403","Score":"47.4","KEGG ID":"","MS1 Composite Spectrum":"(503.3364, 883.09)(481.3491, 1000.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 F2 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST03020403"},{"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=67.87, db=67.87, 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":"787.4711","Retention Time":"2.858","Score":"67.87","KEGG ID":"","MS1 Composite Spectrum":"(788.4784, 5049.46)(789.4818, 1943.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H66 O14","Frequency":"1","HMP ID":"","LMP ID":"LMST01080059"},{"Metabolite":"MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- +3.072","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=64.27, db=64.27, 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- +3.072","Ionization mode":"+","Mass":"787.4721","Retention Time":"3.072","Score":"64.27","KEGG ID":"","MS1 Composite Spectrum":"(788.4794, 2239.71)(789.4833, 1126.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H66 O14","Frequency":"1","HMP ID":"","LMP ID":"LMST01080059"},{"Metabolite":"Midodrine +6.227","Annotations":"Midodrine [ C12 H18 N2 O4, overall=64.05, db=64.05, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ]","CAS Number":"3092-17-9","ChEBI ID":"","Compound Name":"Midodrine +6.227","Ionization mode":"+","Mass":"276.1089","Retention Time":"6.227","Score":"64.05","KEGG ID":"C07890","MS1 Composite Spectrum":"(277.1162, 2503.02)(278.1191, 705.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Miraxanthin-III","Annotations":"Miraxanthin-III [ C17 H18 N2 O5, overall=73.47, db=73.47, CAS ID=5589-85-5, KEGG ID=C08556, METLIN ID=67062 ]","CAS Number":"5589-85-5","ChEBI ID":"","Compound Name":"Miraxanthin-III","Ionization mode":"+","Mass":"330.1215","Retention Time":"1.207","Score":"73.47","KEGG ID":"C08556","MS1 Composite Spectrum":"(331.1287, 2727.52)(332.1385, 501.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MK 886","Annotations":"MK 886 [ C27 H34 Cl N O2 S, overall=56.28, db=56.28, CAS ID=118427-55-7, METLIN ID=45383 ]","CAS Number":"118427-55-7","ChEBI ID":"","Compound Name":"MK 886","Ionization mode":"+","Mass":"488.2272","Retention Time":"5.663","Score":"56.28","KEGG ID":"","MS1 Composite Spectrum":"(489.2345, 4080.62)(490.2388, 888.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 Cl N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ML-236C","Annotations":"ML-236C [ C18 H26 O3, overall=57.34, db=57.34, 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":"312.1692","Retention Time":"6.366","Score":"57.34","KEGG ID":"C14043","MS1 Composite Spectrum":"(313.1764, 2178.96)(314.1808, 932.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline","Annotations":"Monocrotaline [ C16 H23 N O6, overall=62.03, db=62.03, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline","Ionization mode":"+","Mass":"325.1537","Retention Time":"4.525","Score":"62.03","KEGG ID":"C10350","MS1 Composite Spectrum":"(326.161, 3299.05)(327.1637, 1033.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monocrotaline +4.686","Annotations":"Monocrotaline [ C16 H23 N O6, overall=61.83, db=61.83, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ]","CAS Number":"315-22-0","ChEBI ID":"","Compound Name":"Monocrotaline +4.686","Ionization mode":"+","Mass":"325.1535","Retention Time":"4.686","Score":"61.83","KEGG ID":"C10350","MS1 Composite Spectrum":"(326.1608, 2280.96)(327.1646, 712.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mucronine A","Annotations":"Mucronine A [ C29 H38 N4 O4, overall=73.54, db=73.54, CAS ID=38840-25-4, KEGG ID=C10009, METLIN ID=68088 ]","CAS Number":"38840-25-4","ChEBI ID":"","Compound Name":"Mucronine A","Ionization mode":"+","Mass":"523.3147","Retention Time":"1.442","Score":"73.54","KEGG ID":"C10009","MS1 Composite Spectrum":"(524.322, 4517.2)(525.3266, 1324.63)(526.3325, 754.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H38 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Muscimol +6.011","Annotations":"Muscimol [ C4 H6 N2 O2, overall=59.95, db=59.95, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ]","CAS Number":"2763-96-4","ChEBI ID":"","Compound Name":"Muscimol +6.011","Ionization mode":"+","Mass":"114.0428","Retention Time":"6.011","Score":"59.95","KEGG ID":"C08311","MS1 Composite Spectrum":"(137.0324, 2070.53)(115.05, 3847.91)(116.0522, 861.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Myristic Acid Alkyne +7.699","Annotations":"Myristic Acid Alkyne [ C14 H24 O2, overall=75.02, db=75.02, CAS ID=82909-47-5, METLIN ID=35248 ]","CAS Number":"82909-47-5","ChEBI ID":"","Compound Name":"Myristic Acid Alkyne +7.699","Ionization mode":"+","Mass":"246.1585","Retention Time":"7.699","Score":"75.02","KEGG ID":"","MS1 Composite Spectrum":"(247.1658, 6874.01)(248.17, 1456.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.003","Annotations":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine [ C28 H42 N2 O3 S, overall=68.64, db=68.64, Lipid ID=LMFA08020053, METLIN ID=36721 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.003","Ionization mode":"+","Mass":"486.2921","Retention Time":"6.003","Score":"68.64","KEGG ID":"","MS1 Composite Spectrum":"(487.2994, 4227.14)(488.3015, 1403.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020053"},{"Metabolite":"N-(3S-hydroxydecanoyl)-L-serine","Annotations":"N-(3S-hydroxydecanoyl)-L-serine [ C13 H25 N O5, overall=55.53, db=55.53, Lipid ID=LMFA00000002, METLIN ID=45741 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(3S-hydroxydecanoyl)-L-serine","Ionization mode":"+","Mass":"292.2","Retention Time":"9.626","Score":"55.53","KEGG ID":"","MS1 Composite Spectrum":"(293.2073, 2144.0)(294.2086, 886.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA00000002"},{"Metabolite":"N-(4-benzenesulfonamide) arachidonoyl amine","Annotations":"N-(4-benzenesulfonamide) arachidonoyl amine [ C26 H38 N2 O3 S, overall=50.97, db=50.97, Lipid ID=LMFA08020050, METLIN ID=36718 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(4-benzenesulfonamide) arachidonoyl amine","Ionization mode":"+","Mass":"475.2875","Retention Time":"3.971","Score":"50.97","KEGG ID":"","MS1 Composite Spectrum":"(476.2948, 2098.73)(477.2919, 896.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020050"},{"Metabolite":"N(6)-(Octanoyl)lysine +6.592","Annotations":"N(6)-(Octanoyl)lysine [ C14 H28 N2 O3, overall=60.67, db=60.67, METLIN ID=62422, HMP ID=HMDB11684 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(6)-(Octanoyl)lysine +6.592","Ionization mode":"+","Mass":"272.2096","Retention Time":"6.592","Score":"60.67","KEGG ID":"","MS1 Composite Spectrum":"(273.2169, 1931.25)(274.2214, 624.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N2 O3","Frequency":"1","HMP ID":"HMDB11684","LMP ID":""},{"Metabolite":"N(alpha)-Benzyloxycarbonyl-L-leucine +6.433","Annotations":"N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=53.72, db=53.72, 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 +6.433","Ionization mode":"+","Mass":"265.1327","Retention Time":"6.433","Score":"53.72","KEGG ID":"C04335","MS1 Composite Spectrum":"(266.1399, 3438.1)(267.1412, 1438.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-(Carboxymethyl)-D-alanine +7.365","Annotations":"N-(Carboxymethyl)-D-alanine [ C5 H9 N O4, overall=68.32, db=68.32, KEGG ID=C03790, METLIN ID=66046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(Carboxymethyl)-D-alanine +7.365","Ionization mode":"+","Mass":"147.0532","Retention Time":"7.365","Score":"68.32","KEGG ID":"C03790","MS1 Composite Spectrum":"(148.0605, 6921.07)(149.0644, 1039.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-phenylalanine","Annotations":"N,N-Dihydroxy-L-phenylalanine [ C9 H11 N O4, overall=84.91, db=84.91, KEGG ID=C19715, METLIN ID=73313 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-phenylalanine","Ionization mode":"+","Mass":"197.0693","Retention Time":"2.502","Score":"84.91","KEGG ID":"C19715","MS1 Composite Spectrum":"(198.0776, 1699.97)(215.1029, 9761.44)(216.1062, 1275.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylvenlafaxine +1.245","Annotations":"N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=47.44, db=47.44, CAS ID=135308-74-6, METLIN ID=3007 ]","CAS Number":"135308-74-6","ChEBI ID":"","Compound Name":"N,O-Didesmethylvenlafaxine +1.245","Ionization mode":"+","Mass":"249.1698","Retention Time":"1.245","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(250.1771, 4148.79)(251.1877, 1790.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-ornithine +6.064","Annotations":"N2-Acetyl-L-ornithine [ C7 H14 N2 O3, overall=49.11, db=49.11, CAS ID=2185-16-2, KEGG ID=C00437, METLIN ID=3303 ]","CAS Number":"2185-16-2","ChEBI ID":"","Compound Name":"N2-Acetyl-L-ornithine +6.064","Ionization mode":"+","Mass":"196.0846","Retention Time":"6.064","Score":"49.11","KEGG ID":"C00437","MS1 Composite Spectrum":"(197.0919, 3643.79)(198.0847, 1306.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N5-(L-1-Carboxyethyl)-L-ornithine","Annotations":"N5-(L-1-Carboxyethyl)-L-ornithine [ C8 H16 N2 O4, overall=34.32, db=34.32, KEGG ID=C04210, METLIN ID=66140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N5-(L-1-Carboxyethyl)-L-ornithine","Ionization mode":"+","Mass":"204.1128","Retention Time":"6.684","Score":"34.32","KEGG ID":"C04210","MS1 Composite Spectrum":"(227.1013, 827.0)(205.1201, 3280.03)(206.1275, 1211.35)(207.113, 2957.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N5-Ethyl-L-glutamine","Annotations":"N5-Ethyl-L-glutamine [ C7 H14 N2 O3, overall=35.05, db=35.05, 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":"196.0845","Retention Time":"2.152","Score":"35.05","KEGG ID":"C01047","MS1 Composite Spectrum":"(197.0918, 2606.37)(198.0847, 857.92)(199.0825, 583.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N2 O3","Frequency":"1","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=54.17, db=54.17, 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":"276.1301","Retention Time":"1.108","Score":"54.17","KEGG ID":"C00449","MS1 Composite Spectrum":"(277.1374, 5577.44)(278.1478, 1492.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.863","Annotations":"N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=85.33, db=85.33, 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 +6.863","Ionization mode":"+","Mass":"276.1323","Retention Time":"6.863","Score":"85.33","KEGG ID":"C00449","MS1 Composite Spectrum":"(277.1395, 6094.94)(278.1427, 905.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N8-Acetylspermidine","Annotations":"N8-Acetylspermidine [ C9 H21 N3 O, overall=48.13, db=48.13, 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":"209.1525","Retention Time":"4.555","Score":"48.13","KEGG ID":"C01029","MS1 Composite Spectrum":"(210.1598, 3279.64)(211.1537, 1451.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N8-Acetylspermidine +9.381","Annotations":"N8-Acetylspermidine [ C9 H21 N3 O, overall=81.76, db=81.76, CAS ID=34450-15-2, KEGG ID=C01029, METLIN ID=24072 ]","CAS Number":"34450-15-2","ChEBI ID":"","Compound Name":"N8-Acetylspermidine +9.381","Ionization mode":"+","Mass":"187.1686","Retention Time":"9.381","Score":"81.76","KEGG ID":"C01029","MS1 Composite Spectrum":"(188.1759, 4750.14)(189.1794, 720.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-8-O-methyl-Neuraminic acid","Annotations":"N-Acetyl-8-O-methyl-Neuraminic acid [ C12 H21 N O9, overall=68.41, db=68.41, METLIN ID=5736, HMP ID=HMDB00769 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-8-O-methyl-Neuraminic acid","Ionization mode":"+","Mass":"323.122","Retention Time":"2.1","Score":"68.41","KEGG ID":"","MS1 Composite Spectrum":"(324.1292, 3097.36)(325.1314, 731.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O9","Frequency":"1","HMP ID":"HMDB00769","LMP ID":""},{"Metabolite":"N-Acetylimidazole +4.021","Annotations":"N-Acetylimidazole [ C5 H6 N2 O, overall=59.02, db=59.02, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ]","CAS Number":"2466-76-4","ChEBI ID":"","Compound Name":"N-Acetylimidazole +4.021","Ionization mode":"+","Mass":"127.0744","Retention Time":"4.021","Score":"59.02","KEGG ID":"C02560","MS1 Composite Spectrum":"(128.0817, 8316.65)(129.0772, 1152.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylserotonin","Annotations":"N-Acetylserotonin [ C12 H14 N2 O2, overall=52.22, db=52.22, CAS ID=1210-83-9, KEGG ID=C00978, METLIN ID=366, HMP ID=HMDB01238 ]","CAS Number":"1210-83-9","ChEBI ID":"","Compound Name":"N-Acetylserotonin","Ionization mode":"+","Mass":"218.1065","Retention Time":"1.351","Score":"52.22","KEGG ID":"C00978","MS1 Composite Spectrum":"(219.1138, 4249.53)(220.1127, 1370.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O2","Frequency":"1","HMP ID":"HMDB01238","LMP ID":""},{"Metabolite":"N-Acetylvanilalanine","Annotations":"N-Acetylvanilalanine [ C12 H15 N O5, overall=44.42, db=44.42, METLIN ID=62449, HMP ID=HMDB11716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetylvanilalanine","Ionization mode":"+","Mass":"253.0962","Retention Time":"3.492","Score":"44.42","KEGG ID":"","MS1 Composite Spectrum":"(254.1032, 2901.56)(271.1313, 1113.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O5","Frequency":"1","HMP ID":"HMDB11716","LMP ID":""},{"Metabolite":"Nafoxidine +5.652","Annotations":"Nafoxidine [ C29 H31 N O2, overall=53.40, db=53.40, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ]","CAS Number":"1845-11-0","ChEBI ID":"","Compound Name":"Nafoxidine +5.652","Ionization mode":"+","Mass":"442.2651","Retention Time":"5.652","Score":"53.4","KEGG ID":"C14212","MS1 Composite Spectrum":"(443.2723, 4352.0)(444.2761, 962.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H31 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NBD-FTY720 phenoxy","Annotations":"NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=79.31, db=79.31, METLIN ID=64844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NBD-FTY720 phenoxy","Ionization mode":"+","Mass":"490.2546","Retention Time":"1.475","Score":"79.31","KEGG ID":"","MS1 Composite Spectrum":"(491.2619, 2076.5)(492.2633, 584.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butyl-2-cyanoacrylate","Annotations":"n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=47.27, db=47.27, 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":"153.0792","Retention Time":"1.436","Score":"47.27","KEGG ID":"C13415","MS1 Composite Spectrum":"(154.0865, 3995.83)(324.1919, 619.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butyl-2-cyanoacrylate +6.556","Annotations":"n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=44.86, db=44.86, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ]","CAS Number":"25154-80-7","ChEBI ID":"","Compound Name":"n-Butyl-2-cyanoacrylate +6.556","Ionization mode":"+","Mass":"153.0798","Retention Time":"6.556","Score":"44.86","KEGG ID":"C13415","MS1 Composite Spectrum":"(154.0871, 3239.09)(155.0818, 934.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Butylscopolamine metabolite","Annotations":"N-Butylscopolamine metabolite [ C12 H22 N O2, overall=59.89, db=59.89, CAS ID=, METLIN ID=2399 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Butylscopolamine metabolite","Ionization mode":"+","Mass":"211.1572","Retention Time":"1.366","Score":"59.89","KEGG ID":"","MS1 Composite Spectrum":"(445.3049, 944.64)(212.1644, 3091.29)(213.1667, 955.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N O2","Frequency":"1","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=31.81, db=31.81, METLIN ID=64725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-cis-tetradec-9Z-enoyl-L-Homoserine lactone","Ionization mode":"+","Mass":"309.2274","Retention Time":"1.235","Score":"31.81","KEGG ID":"","MS1 Composite Spectrum":"(332.2138, 725.95)(310.2353, 1873.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-depyridomethyl-Indinavir","Annotations":"N-depyridomethyl-Indinavir [ C30 H42 N4 O4, overall=59.38, db=59.38, CAS ID=150323-38-9, METLIN ID=822 ]","CAS Number":"150323-38-9","ChEBI ID":"","Compound Name":"N-depyridomethyl-Indinavir","Ionization mode":"+","Mass":"272.1504","Retention Time":"1.418","Score":"59.38","KEGG ID":"","MS1 Composite Spectrum":"(273.1569, 755.68)(545.3095, 1016.14)(546.3132, 715.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethyltolmetin","Annotations":"N-Desmethyltolmetin [ C14 H13 N O3, overall=22.33, db=22.33, CAS ID=83263-12-1, METLIN ID=2872 ]","CAS Number":"83263-12-1","ChEBI ID":"","Compound Name":"N-Desmethyltolmetin","Ionization mode":"+","Mass":"243.0912","Retention Time":"6.056","Score":"22.33","KEGG ID":"","MS1 Composite Spectrum":"(244.0974, 1640.2)(245.11, 635.88)(261.1261, 1179.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine +2.919","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=47.43, db=47.43, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine +2.919","Ionization mode":"+","Mass":"274.0674","Retention Time":"2.919","Score":"47.43","KEGG ID":"C15586","MS1 Composite Spectrum":"(275.0747, 2014.34)(276.0838, 601.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neocnidilide","Annotations":"Neocnidilide [ C12 H18 O2, overall=75.68, db=75.68, CAS ID=4567-33-3, KEGG ID=C17002, METLIN ID=71493 ]","CAS Number":"4567-33-3","ChEBI ID":"","Compound Name":"Neocnidilide","Ionization mode":"+","Mass":"216.1114","Retention Time":"4.032","Score":"75.68","KEGG ID":"C17002","MS1 Composite Spectrum":"(217.1186, 3070.89)(218.1275, 388.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neolinderatone","Annotations":"Neolinderatone [ C35 H44 O4, overall=72.29, db=72.29, Lipid ID=LMPK12140211, METLIN ID=52700 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neolinderatone","Ionization mode":"+","Mass":"528.3246","Retention Time":"2.596","Score":"72.29","KEGG ID":"","MS1 Composite Spectrum":"(529.3319, 4426.85)(530.3364, 1385.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140211"},{"Metabolite":"Neostigmine","Annotations":"Neostigmine [ C12 H19 N2 O2, overall=50.02, db=50.02, CAS ID=59-99-4, KEGG ID=C07258, METLIN ID=1490 ]","CAS Number":"59-99-4","ChEBI ID":"","Compound Name":"Neostigmine","Ionization mode":"+","Mass":"222.1371","Retention Time":"6.57","Score":"50.02","KEGG ID":"C07258","MS1 Composite Spectrum":"(223.1443, 15534.05)(224.1412, 4296.11)(240.1741, 1072.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z))","Annotations":"NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) [ C61 H112 N2 O16, overall=54.49, db=54.49, Lipid ID=LMSP0601AA08, METLIN ID=56054 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z))","Ionization mode":"+","Mass":"1150.7834","Retention Time":"5.699","Score":"54.49","KEGG ID":"","MS1 Composite Spectrum":"(1151.7908, 1907.18)(1152.789, 858.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C61 H112 N2 O16","Frequency":"1","HMP ID":"","LMP ID":"LMSP0601AA08"},{"Metabolite":"N-Guanylhistamine","Annotations":"N-Guanylhistamine [ C6 H11 N5, overall=53.03, db=53.03, CAS ID=18431-51-1, KEGG ID=C07454, METLIN ID=66650 ]","CAS Number":"18431-51-1","ChEBI ID":"","Compound Name":"N-Guanylhistamine","Ionization mode":"+","Mass":"153.1024","Retention Time":"5.536","Score":"53.03","KEGG ID":"C07454","MS1 Composite Spectrum":"(154.1097, 5702.27)(155.1181, 451.83)(156.1106, 789.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Guanylhistamine +5.958","Annotations":"N-Guanylhistamine [ C6 H11 N5, overall=46.53, db=46.53, CAS ID=18431-51-1, KEGG ID=C07454, METLIN ID=66650 ]","CAS Number":"18431-51-1","ChEBI ID":"","Compound Name":"N-Guanylhistamine +5.958","Ionization mode":"+","Mass":"175.0848","Retention Time":"5.958","Score":"46.53","KEGG ID":"C07454","MS1 Composite Spectrum":"(198.0761, 1865.26)(176.0911, 3418.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NH-DVal(NMe)-Val-OMe +5.679","Annotations":"NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=61.08, db=61.08, METLIN ID=65477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NH-DVal(NMe)-Val-OMe +5.679","Ionization mode":"+","Mass":"244.179","Retention Time":"5.679","Score":"61.08","KEGG ID":"","MS1 Composite Spectrum":"(245.1863, 3886.16)(246.1862, 958.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NH-DVal(NMe)-Val-OMe +8.442","Annotations":"NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=72.88, db=72.88, METLIN ID=65477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NH-DVal(NMe)-Val-OMe +8.442","Ionization mode":"+","Mass":"244.179","Retention Time":"8.442","Score":"72.88","KEGG ID":"","MS1 Composite Spectrum":"(245.1863, 5148.58)(246.1906, 1046.33)(247.1922, 743.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-heptanoyl-homoserine lactone","Annotations":"N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=87.77, db=87.77, 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":"213.1372","Retention Time":"1.378","Score":"87.77","KEGG ID":"C11844","MS1 Composite Spectrum":"(214.1445, 32515.28)(215.1472, 6192.58)(216.1513, 1028.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Histidyl-2-Aminonaphthalene (?NA)","Annotations":"N-Histidyl-2-Aminonaphthalene (?NA) [ C16 H16 N4 O, overall=76.80, db=76.80, CAS ID=7424-15-9, METLIN ID=44316 ]","CAS Number":"7424-15-9","ChEBI ID":"","Compound Name":"N-Histidyl-2-Aminonaphthalene (?NA)","Ionization mode":"+","Mass":"280.1316","Retention Time":"1.105","Score":"76.8","KEGG ID":"","MS1 Composite Spectrum":"(281.1388, 5316.65)(282.1497, 953.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +1.236","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=48.25, db=48.25, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +1.236","Ionization mode":"+","Mass":"181.0744","Retention Time":"1.236","Score":"48.25","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0817, 6186.89)(183.08, 2005.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +1.965","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=61.66, db=61.66, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +1.965","Ionization mode":"+","Mass":"198.101","Retention Time":"1.965","Score":"61.66","KEGG ID":"C19712","MS1 Composite Spectrum":"(199.1083, 4544.32)(200.1169, 729.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +3.58","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=56.19, db=56.19, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +3.58","Ionization mode":"+","Mass":"181.0744","Retention Time":"3.58","Score":"56.19","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0817, 5082.21)(183.0832, 1477.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine +8.614","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=38.68, db=38.68, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine +8.614","Ionization mode":"+","Mass":"181.0742","Retention Time":"8.614","Score":"38.68","KEGG ID":"C19712","MS1 Composite Spectrum":"(182.0815, 3063.62)(183.0912, 836.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxyl-tryptamine","Annotations":"N-Hydroxyl-tryptamine [ C10 H12 N2 O, overall=43.99, db=43.99, CAS ID=, KEGG ID=C17203, METLIN ID=63561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxyl-tryptamine","Ionization mode":"+","Mass":"198.0761","Retention Time":"2.388","Score":"43.99","KEGG ID":"C17203","MS1 Composite Spectrum":"(199.0834, 2072.79)(200.0935, 759.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nicotinamide riboside +6.307","Annotations":"Nicotinamide riboside [ C11 H15 N2 O5, overall=47.36, db=47.36, 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 +6.307","Ionization mode":"+","Mass":"232.1081","Retention Time":"6.307","Score":"47.36","KEGG ID":"C03150","MS1 Composite Spectrum":"(255.0978, 2761.32)(233.1145, 1518.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N2 O5","Frequency":"1","HMP ID":"HMDB00855","LMP ID":""},{"Metabolite":"Nigakilactone A","Annotations":"Nigakilactone A [ C21 H30 O6, overall=29.77, db=29.77, KEGG ID=C17012, METLIN ID=71501 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nigakilactone A","Ionization mode":"+","Mass":"378.207","Retention Time":"1.343","Score":"29.77","KEGG ID":"C17012","MS1 Composite Spectrum":"(379.2143, 2163.76)(380.2208, 888.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nizatidine","Annotations":"Nizatidine [ C12 H21 N5 O2 S2, overall=73.05, db=73.05, CAS ID=76963-41-2, KEGG ID=C07270, METLIN ID=1586 ]","CAS Number":"76963-41-2","ChEBI ID":"","Compound Name":"Nizatidine","Ionization mode":"+","Mass":"331.1131","Retention Time":"1.071","Score":"73.05","KEGG ID":"C07270","MS1 Composite Spectrum":"(332.1204, 3016.68)(333.1199, 601.56)(334.1177, 663.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N5 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosodiethylamine +6.187","Annotations":"N-Nitrosodiethylamine [ C4 H10 N2 O, overall=64.70, db=64.70, CAS ID=55-18-5, KEGG ID=C14422, METLIN ID=70049 ]","CAS Number":"55-18-5","ChEBI ID":"","Compound Name":"N-Nitrosodiethylamine +6.187","Ionization mode":"+","Mass":"102.0793","Retention Time":"6.187","Score":"64.7","KEGG ID":"C14422","MS1 Composite Spectrum":"(103.0865, 5475.44)(104.089, 943.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitroso-N-ethylurea","Annotations":"N-Nitroso-N-ethylurea [ C3 H7 N3 O2, overall=47.62, db=47.62, CAS ID=759-73-9, KEGG ID=C19178, METLIN ID=72910 ]","CAS Number":"759-73-9","ChEBI ID":"","Compound Name":"N-Nitroso-N-ethylurea","Ionization mode":"+","Mass":"117.0537","Retention Time":"6.865","Score":"47.62","KEGG ID":"C19178","MS1 Composite Spectrum":"(257.0951, 591.05)(118.0611, 4714.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-nonanoyl-L-Homoserine lactone +7.087","Annotations":"N-nonanoyl-L-Homoserine lactone [ C13 H23 N O3, overall=72.55, db=72.55, CAS ID=177158-21-3, METLIN ID=45725 ]","CAS Number":"177158-21-3","ChEBI ID":"","Compound Name":"N-nonanoyl-L-Homoserine lactone +7.087","Ionization mode":"+","Mass":"258.1943","Retention Time":"7.087","Score":"72.55","KEGG ID":"","MS1 Composite Spectrum":"(259.2016, 3837.48)(260.1978, 641.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nobilin","Annotations":"Nobilin [ C20 H26 O5, overall=73.86, db=73.86, CAS ID=31824-11-0, KEGG ID=C09518, METLIN ID=67770 ]","CAS Number":"31824-11-0","ChEBI ID":"","Compound Name":"Nobilin","Ionization mode":"+","Mass":"368.1591","Retention Time":"1.275","Score":"73.86","KEGG ID":"C09518","MS1 Composite Spectrum":"(369.1663, 2447.96)(370.1743, 601.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-oleoyl isoleucine","Annotations":"N-oleoyl isoleucine [ C24 H45 N O3, overall=29.34, db=29.34, Lipid ID=LMFA08020113, METLIN ID=75495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-oleoyl isoleucine","Ionization mode":"+","Mass":"412.3693","Retention Time":"1.072","Score":"29.34","KEGG ID":"","MS1 Composite Spectrum":"(413.3766, 1849.84)(414.3678, 545.86)(415.3627, 557.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H45 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020113"},{"Metabolite":"Nordihydrocodeine +1.438","Annotations":"Nordihydrocodeine [ C17 H21 N O3, overall=80.39, db=80.39, CAS ID=845-69-2, METLIN ID=2094 ]","CAS Number":"845-69-2","ChEBI ID":"","Compound Name":"Nordihydrocodeine +1.438","Ionization mode":"+","Mass":"304.1787","Retention Time":"1.438","Score":"80.39","KEGG ID":"","MS1 Composite Spectrum":"(305.186, 7567.3)(306.1896, 1840.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nordihydrocodeine +1.593","Annotations":"Nordihydrocodeine [ C17 H21 N O3, overall=82.88, db=82.88, CAS ID=845-69-2, METLIN ID=2094 ]","CAS Number":"845-69-2","ChEBI ID":"","Compound Name":"Nordihydrocodeine +1.593","Ionization mode":"+","Mass":"304.1785","Retention Time":"1.593","Score":"82.88","KEGG ID":"","MS1 Composite Spectrum":"(305.1858, 6614.43)(306.1896, 1494.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nordihydrocodeine +1.631","Annotations":"Nordihydrocodeine [ C17 H21 N O3, overall=96.27, db=96.27, CAS ID=845-69-2, METLIN ID=2094 ]","CAS Number":"845-69-2","ChEBI ID":"","Compound Name":"Nordihydrocodeine +1.631","Ionization mode":"+","Mass":"304.1787","Retention Time":"1.631","Score":"96.27","KEGG ID":"","MS1 Composite Spectrum":"(305.1859, 10582.65)(306.1892, 2172.53)(307.1925, 629.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nordihydrocodeine +2.405","Annotations":"Nordihydrocodeine [ C17 H21 N O3, overall=67.54, db=67.54, CAS ID=845-69-2, METLIN ID=2094 ]","CAS Number":"845-69-2","ChEBI ID":"","Compound Name":"Nordihydrocodeine +2.405","Ionization mode":"+","Mass":"304.1785","Retention Time":"2.405","Score":"67.54","KEGG ID":"","MS1 Composite Spectrum":"(305.1858, 3108.4)(306.1906, 924.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Noruron +6.676","Annotations":"Noruron [ C13 H22 N2 O, overall=54.48, db=54.48, CAS ID=18530-56-8, KEGG ID=C19111, METLIN ID=72853 ]","CAS Number":"18530-56-8","ChEBI ID":"","Compound Name":"Noruron +6.676","Ionization mode":"+","Mass":"244.1529","Retention Time":"6.676","Score":"54.48","KEGG ID":"C19111","MS1 Composite Spectrum":"(245.1601, 3457.06)(246.1669, 816.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-palmitoyl alanine","Annotations":"N-palmitoyl alanine [ C19 H37 N O3, overall=57.85, db=57.85, Lipid ID=LMFA08020123, METLIN ID=75505 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl alanine","Ionization mode":"+","Mass":"327.278","Retention Time":"1.077","Score":"57.85","KEGG ID":"","MS1 Composite Spectrum":"(328.2852, 2286.76)(329.2849, 802.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H37 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020123"},{"Metabolite":"N-palmitoyl glutamine","Annotations":"N-palmitoyl glutamine [ C21 H40 N2 O4, overall=36.65, db=36.65, Lipid ID=LMFA08020127, METLIN ID=75509 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl glutamine","Ionization mode":"+","Mass":"401.325","Retention Time":"1.115","Score":"36.65","KEGG ID":"","MS1 Composite Spectrum":"(402.3323, 1633.18)(403.3282, 735.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 N2 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020127"},{"Metabolite":"N-palmitoyl threonine","Annotations":"N-palmitoyl threonine [ C20 H39 N O4, overall=58.92, db=58.92, Lipid ID=LMFA08020107, METLIN ID=75489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-palmitoyl threonine","Ionization mode":"+","Mass":"357.287","Retention Time":"5.275","Score":"58.92","KEGG ID":"","MS1 Composite Spectrum":"(358.2943, 2603.31)(359.2983, 1162.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H39 N O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020107"},{"Metabolite":"N-Phenyl-2-naphthylamine","Annotations":"N-Phenyl-2-naphthylamine [ C16 H13 N, overall=52.60, db=52.60, 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":"219.1032","Retention Time":"1.329","Score":"52.6","KEGG ID":"C14694","MS1 Composite Spectrum":"(220.1105, 2367.94)(221.1135, 804.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-stearoyl GABA","Annotations":"N-stearoyl GABA [ C22 H43 N O3, overall=79.47, db=79.47, Lipid ID=LMFA08020106, METLIN ID=75488 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-stearoyl GABA","Ionization mode":"+","Mass":"391.3073","Retention Time":"1.059","Score":"79.47","KEGG ID":"","MS1 Composite Spectrum":"(392.3145, 7637.81)(393.3172, 2115.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H43 N O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA08020106"},{"Metabolite":"NVP-AEW541","Annotations":"NVP-AEW541 [ C27 H29 N5 O, overall=67.36, db=67.36, METLIN ID=45579 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NVP-AEW541","Ionization mode":"+","Mass":"439.237","Retention Time":"4.324","Score":"67.36","KEGG ID":"","MS1 Composite Spectrum":"(440.2443, 2246.36)(441.2468, 980.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-?-D-Xylosylzeatin +6.123","Annotations":"O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=73.06, db=73.06, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-?-D-Xylosylzeatin +6.123","Ionization mode":"+","Mass":"351.1545","Retention Time":"6.123","Score":"73.06","KEGG ID":"C03300","MS1 Composite Spectrum":"(352.1618, 2896.38)(353.1647, 781.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"O-Acetylserine","Annotations":"O-Acetylserine [ C13 H21 N2 O7 P S, overall=58.92, db=58.92, METLIN ID=6809, HMP ID=HMDB03011 ]","CAS Number":"","ChEBI ID":"","Compound Name":"O-Acetylserine","Ionization mode":"+","Mass":"380.0799","Retention Time":"1.646","Score":"58.92","KEGG ID":"","MS1 Composite Spectrum":"(381.0872, 2155.36)(382.0899, 703.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N2 O7 P S","Frequency":"1","HMP ID":"HMDB03011","LMP ID":""},{"Metabolite":"Olanzapine +4.129","Annotations":"Olanzapine [ C17 H20 N4 S, overall=38.69, db=38.69, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +4.129","Ionization mode":"+","Mass":"312.1423","Retention Time":"4.129","Score":"38.69","KEGG ID":"C07322","MS1 Composite Spectrum":"(313.1491, 1344.95)(330.1764, 1590.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"1","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Olanzapine +4.208","Annotations":"Olanzapine [ C17 H20 N4 S, overall=68.55, db=68.55, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine +4.208","Ionization mode":"+","Mass":"334.1244","Retention Time":"4.208","Score":"68.55","KEGG ID":"C07322","MS1 Composite Spectrum":"(335.1316, 4377.62)(336.1349, 759.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"1","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Oleandrose","Annotations":"Oleandrose [ C7 H14 O4, overall=47.99, db=47.99, CAS ID=6786-76-1, KEGG ID=C08237, METLIN ID=66856 ]","CAS Number":"6786-76-1","ChEBI ID":"","Compound Name":"Oleandrose","Ionization mode":"+","Mass":"179.1155","Retention Time":"6.272","Score":"47.99","KEGG ID":"C08237","MS1 Composite Spectrum":"(180.1228, 3274.02)(181.1314, 814.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ondansetron","Annotations":"Ondansetron [ C18 H19 N3 O, overall=46.66, db=46.66, 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":"310.1828","Retention Time":"8.696","Score":"46.66","KEGG ID":"C07325","MS1 Composite Spectrum":"(311.1901, 1905.57)(312.1926, 568.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N3 O","Frequency":"1","HMP ID":"HMDB05035","LMP ID":""},{"Metabolite":"Ornithine","Annotations":"Ornithine [ C5 H12 N2 O2, overall=46.20, db=46.20, 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":"154.074","Retention Time":"6.073","Score":"46.2","KEGG ID":"C01602","MS1 Composite Spectrum":"(155.0813, 4083.24)(156.0773, 937.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N2 O2","Frequency":"1","HMP ID":"HMDB00214","LMP ID":""},{"Metabolite":"Orsellinic acid +1.7","Annotations":"Orsellinic acid [ C8 H8 O4, overall=57.52, db=57.52, Lipid ID=LMPK13010001, CAS ID=480-64-8, KEGG ID=C01839, METLIN ID=41017 ]","CAS Number":"480-64-8","ChEBI ID":"","Compound Name":"Orsellinic acid +1.7","Ionization mode":"+","Mass":"185.0693","Retention Time":"1.7","Score":"57.52","KEGG ID":"C01839","MS1 Composite Spectrum":"(186.0766, 3342.0)(187.0812, 754.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK13010001"},{"Metabolite":"Oxethazaine","Annotations":"Oxethazaine [ C28 H41 N3 O3, overall=60.65, db=60.65, CAS ID=126-27-2, KEGG ID=C12552, METLIN ID=44658 ]","CAS Number":"126-27-2","ChEBI ID":"","Compound Name":"Oxethazaine","Ionization mode":"+","Mass":"467.3171","Retention Time":"1.334","Score":"60.65","KEGG ID":"C12552","MS1 Composite Spectrum":"(468.3243, 1446.88)(469.3195, 516.47)(470.3304, 857.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H41 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxidized dinoflagellate luciferin","Annotations":"Oxidized dinoflagellate luciferin [ C33 H38 N4 O7, overall=63.77, db=63.77, KEGG ID=C19705, METLIN ID=73309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxidized dinoflagellate luciferin","Ionization mode":"+","Mass":"602.274","Retention Time":"1.41","Score":"63.77","KEGG ID":"C19705","MS1 Composite Spectrum":"(603.2813, 1585.1)(604.2846, 823.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxidized Latia luciferin +8.955","Annotations":"Oxidized Latia luciferin [ C13 H22 O, overall=66.78, db=66.78, KEGG ID=C03527, METLIN ID=65996 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxidized Latia luciferin +8.955","Ionization mode":"+","Mass":"216.1476","Retention Time":"8.955","Score":"66.78","KEGG ID":"C03527","MS1 Composite Spectrum":"(217.1549, 5020.57)(218.1613, 1040.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PA(14:0/12:0)","Annotations":"PA(14:0/12:0) [ C29 H57 O8 P, overall=72.58, db=72.58, Lipid ID=LMGP10010933, METLIN ID=82099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(14:0/12:0)","Ionization mode":"+","Mass":"586.3595","Retention Time":"4.204","Score":"72.58","KEGG ID":"","MS1 Composite Spectrum":"(587.3668, 4425.36)(588.3703, 1149.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H57 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010933"},{"Metabolite":"PA(18:2(9Z,12Z)/0:0)","Annotations":"PA(18:2(9Z,12Z)/0:0) [ C21 H39 O7 P, overall=42.50, db=42.50, Lipid ID=LMGP10050017, METLIN ID=82336 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(18:2(9Z,12Z)/0:0)","Ionization mode":"+","Mass":"442.7576","Retention Time":"5.955","Score":"42.5","KEGG ID":"","MS1 Composite Spectrum":"(443.7652, 768.04)(886.522, 1129.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H39 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10050017"},{"Metabolite":"PA(18:2(9Z,12Z)/12:0)","Annotations":"PA(18:2(9Z,12Z)/12:0) [ C33 H61 O8 P, overall=69.81, db=69.81, Lipid ID=LMGP10010338, METLIN ID=81504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(18:2(9Z,12Z)/12:0)","Ionization mode":"+","Mass":"638.3911","Retention Time":"3.981","Score":"69.81","KEGG ID":"","MS1 Composite Spectrum":"(639.3984, 3145.48)(640.4011, 1226.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H61 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10010338"},{"Metabolite":"PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C43 H73 O7 P, overall=61.33, db=61.33, Lipid ID=LMGP10030090, METLIN ID=82330 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"+","Mass":"732.5103","Retention Time":"5.223","Score":"61.33","KEGG ID":"","MS1 Composite Spectrum":"(733.5176, 1394.17)(734.5179, 737.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H73 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10030090"},{"Metabolite":"Palmityl Trifluoromethyl Ketone","Annotations":"Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=60.04, db=60.04, CAS ID=141022-99-3, METLIN ID=63017 ]","CAS Number":"141022-99-3","ChEBI ID":"","Compound Name":"Palmityl Trifluoromethyl Ketone","Ionization mode":"+","Mass":"330.2153","Retention Time":"6.376","Score":"60.04","KEGG ID":"","MS1 Composite Spectrum":"(331.2226, 1655.08)(332.2244, 588.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 F3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Palmityl Trifluoromethyl Ketone +1.11","Annotations":"Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=45.07, db=45.07, CAS ID=141022-99-3, METLIN ID=63017 ]","CAS Number":"141022-99-3","ChEBI ID":"","Compound Name":"Palmityl Trifluoromethyl Ketone +1.11","Ionization mode":"+","Mass":"308.2353","Retention Time":"1.11","Score":"45.07","KEGG ID":"","MS1 Composite Spectrum":"(331.2272, 831.65)(309.244, 1019.54)(326.2674, 1462.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H31 F3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pargyline +5.717","Annotations":"Pargyline [ C11 H13 N, overall=31.20, db=31.20, CAS ID=306-07-0, KEGG ID=C07414, METLIN ID=44165 ]","CAS Number":"306-07-0","ChEBI ID":"","Compound Name":"Pargyline +5.717","Ionization mode":"+","Mass":"159.1065","Retention Time":"5.717","Score":"31.2","KEGG ID":"C07414","MS1 Composite Spectrum":"(182.0959, 1643.58)(160.1137, 1427.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Patuletin 3-(2''-feruloylglucosyl)-(1-6)-[apiosyl-(1-2)-glucoside]","Annotations":"Patuletin 3-(2''-feruloylglucosyl)-(1-6)-[apiosyl-(1-2)-glucoside] [ C43 H48 O25, overall=52.97, db=52.97, Lipid ID=LMPK12112963, METLIN ID=51375 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Patuletin 3-(2''-feruloylglucosyl)-(1-6)-[apiosyl-(1-2)-glucoside]","Ionization mode":"+","Mass":"986.2339","Retention Time":"1.011","Score":"52.97","KEGG ID":"","MS1 Composite Spectrum":"(987.2411, 2666.31)(988.2372, 1430.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H48 O25","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112963"},{"Metabolite":"p-Coumaroylputrescine","Annotations":"p-Coumaroylputrescine [ C13 H18 N2 O2, overall=56.32, db=56.32, 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":"234.137","Retention Time":"6.387","Score":"56.32","KEGG ID":"C18326","MS1 Composite Spectrum":"(235.1443, 2505.81)(236.1485, 1194.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PE(16:1(9Z)/0:0) +6.076","Annotations":"PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=82.63, db=82.63, Lipid ID=LMGP02050010, METLIN ID=77676 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:1(9Z)/0:0) +6.076","Ionization mode":"+","Mass":"451.2703","Retention Time":"6.076","Score":"82.63","KEGG ID":"","MS1 Composite Spectrum":"(452.2775, 5507.25)(453.2806, 1184.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050010"},{"Metabolite":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.587","Annotations":"PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H70 N O8 P, overall=62.13, db=62.13, 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)) +7.587","Ionization mode":"+","Mass":"781.4671","Retention Time":"7.587","Score":"62.13","KEGG ID":"C00350","MS1 Composite Spectrum":"(782.4744, 4106.97)(783.4793, 1397.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H70 N O8 P","Frequency":"1","HMP ID":"HMDB09393","LMP ID":""},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C25 H42 N O7 P, overall=66.25, db=66.25, Lipid ID=LMGP02050027, METLIN ID=77693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Ionization mode":"+","Mass":"516.2947","Retention Time":"2.536","Score":"66.25","KEGG ID":"","MS1 Composite Spectrum":"(517.302, 2173.55)(518.3063, 806.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 N O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02050027"},{"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=70.89, db=70.89, 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":"2.476","Score":"70.89","KEGG ID":"","MS1 Composite Spectrum":"(744.4526, 4862.26)(745.456, 2051.74)(746.4583, 780.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H68 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02010967"},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) +2.706","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) [ C40 H68 N O8 P, overall=39.69, db=39.69, Lipid ID=LMGP02010967, METLIN ID=77202 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) +2.706","Ionization mode":"+","Mass":"743.4448","Retention Time":"2.706","Score":"39.69","KEGG ID":"","MS1 Composite Spectrum":"(744.452, 1632.81)(745.4567, 883.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H68 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02010967"},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.378","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H68 N O8 P, overall=65.28, db=65.28, 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)) +5.378","Ionization mode":"+","Mass":"779.4505","Retention Time":"5.378","Score":"65.28","KEGG ID":"","MS1 Composite Spectrum":"(780.4577, 4779.02)(781.4603, 1547.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H68 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02010977"},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C45 H70 N O8 P, overall=93.15, db=93.15, Lipid ID=LMGP02010985, METLIN ID=77220 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"+","Mass":"391.7415","Retention Time":"5.657","Score":"93.15","KEGG ID":"","MS1 Composite Spectrum":"(392.7479, 1282.04)(784.491, 3568.75)(785.493, 1912.25)(786.4982, 692.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H70 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02010985"},{"Metabolite":"PE(9:0/9:0)[U] +6.409","Annotations":"PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=59.72, db=59.72, Lipid ID=LMGP02010285, METLIN ID=40682 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(9:0/9:0)[U] +6.409","Ionization mode":"+","Mass":"495.2969","Retention Time":"6.409","Score":"59.72","KEGG ID":"","MS1 Composite Spectrum":"(496.3042, 8035.08)(497.3072, 658.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP02010285"},{"Metabolite":"Penciclovir","Annotations":"Penciclovir [ C10 H15 N5 O3, overall=50.32, db=50.32, CAS ID=39809-25-1, KEGG ID=C07417, METLIN ID=2651 ]","CAS Number":"39809-25-1","ChEBI ID":"","Compound Name":"Penciclovir","Ionization mode":"+","Mass":"253.1185","Retention Time":"1.695","Score":"50.32","KEGG ID":"C07417","MS1 Composite Spectrum":"(254.1258, 2133.3)(255.1236, 788.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pentahomomethionine","Annotations":"Pentahomomethionine [ C10 H21 N O2 S, overall=44.62, db=44.62, CAS ID=, KEGG ID=C17229, METLIN ID=64511 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentahomomethionine","Ionization mode":"+","Mass":"219.1311","Retention Time":"6.534","Score":"44.62","KEGG ID":"C17229","MS1 Composite Spectrum":"(220.1374, 1008.02)(439.2713, 910.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H21 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Perflubron +5.657","Annotations":"Perflubron [ C8 Br F17, overall=43.13, db=43.13, CAS ID=, METLIN ID=43303 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Perflubron +5.657","Ionization mode":"+","Mass":"497.8944","Retention Time":"5.657","Score":"43.13","KEGG ID":"","MS1 Composite Spectrum":"(498.9016, 9528.96)(499.9045, 932.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 Br F17","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PF-622","Annotations":"PF-622 [ C21 H22 N4 O, overall=76.26, db=76.26, CAS ID=898235-65-9, METLIN ID=64709 ]","CAS Number":"898235-65-9","ChEBI ID":"","Compound Name":"PF-622","Ionization mode":"+","Mass":"346.1782","Retention Time":"3.202","Score":"76.26","KEGG ID":"","MS1 Composite Spectrum":"(347.1855, 4315.15)(348.19, 1253.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PG(12:0/20:4(5Z,8Z,11Z,14Z))","Annotations":"PG(12:0/20:4(5Z,8Z,11Z,14Z)) [ C38 H67 O10 P, overall=65.97, db=65.97, Lipid ID=LMGP04010062, METLIN ID=78887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(12:0/20:4(5Z,8Z,11Z,14Z))","Ionization mode":"+","Mass":"736.4279","Retention Time":"5.218","Score":"65.97","KEGG ID":"","MS1 Composite Spectrum":"(737.4352, 3465.37)(738.4387, 1018.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H67 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010062"},{"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=44.00, db=44.00, 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":"824.5571","Retention Time":"1.838","Score":"44","KEGG ID":"","MS1 Composite Spectrum":"(825.5693, 1063.25)(826.5725, 1034.74)(842.5887, 1803.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H81 O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04010666"},{"Metabolite":"PG(22:2(13Z,16Z)/0:0)","Annotations":"PG(22:2(13Z,16Z)/0:0) [ C28 H53 O9 P, overall=53.07, db=53.07, Lipid ID=LMGP04050027, METLIN ID=80015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(22:2(13Z,16Z)/0:0)","Ionization mode":"+","Mass":"564.3463","Retention Time":"4.015","Score":"53.07","KEGG ID":"","MS1 Composite Spectrum":"(565.3536, 6296.68)(566.3574, 1349.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H53 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04050027"},{"Metabolite":"PG(O-20:0/0:0)","Annotations":"PG(O-20:0/0:0) [ C26 H55 O8 P, overall=45.00, db=45.00, Lipid ID=LMGP04060001, METLIN ID=80025 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-20:0/0:0)","Ionization mode":"+","Mass":"274.1706","Retention Time":"1.318","Score":"45","KEGG ID":"","MS1 Composite Spectrum":"(275.1764, 848.13)(549.3515, 1024.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H55 O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04060001"},{"Metabolite":"Phe Ala Thr","Annotations":"Phe Ala Thr [ C16 H23 N3 O5, overall=69.74, db=69.74, METLIN ID=16497 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Ala Thr","Ionization mode":"+","Mass":"354.191","Retention Time":"6.156","Score":"69.74","KEGG ID":"","MS1 Composite Spectrum":"(355.1983, 2347.4)(356.2006, 679.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Leu Glu","Annotations":"Phe Leu Glu [ C20 H29 N3 O6, overall=82.58, db=82.58, METLIN ID=16696 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Leu Glu","Ionization mode":"+","Mass":"212.1166","Retention Time":"6.177","Score":"82.58","KEGG ID":"","MS1 Composite Spectrum":"(213.125, 1025.09)(425.2396, 3843.5)(426.2416, 849.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Leu Glu +6.177","Annotations":"Phe Leu Glu [ C20 H29 N3 O6, overall=80.90, db=80.90, METLIN ID=16696 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Leu Glu +6.177","Ionization mode":"+","Mass":"424.2319","Retention Time":"6.177","Score":"80.9","KEGG ID":"","MS1 Composite Spectrum":"(425.2392, 3364.48)(426.2419, 889.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenformin +1.794","Annotations":"Phenformin [ C10 H15 N5, overall=44.34, db=44.34, CAS ID=114-86-3, KEGG ID=C07673, METLIN ID=66713 ]","CAS Number":"114-86-3","ChEBI ID":"","Compound Name":"Phenformin +1.794","Ionization mode":"+","Mass":"205.1319","Retention Time":"1.794","Score":"44.34","KEGG ID":"C07673","MS1 Composite Spectrum":"(206.1392, 2555.68)(207.1515, 748.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenicarbazide","Annotations":"Phenicarbazide [ C7 H9 N3 O, overall=70.36, db=70.36, CAS ID=103-03-7, KEGG ID=C19498, METLIN ID=73190 ]","CAS Number":"103-03-7","ChEBI ID":"","Compound Name":"Phenicarbazide","Ionization mode":"+","Mass":"151.0749","Retention Time":"7.866","Score":"70.36","KEGG ID":"C19498","MS1 Composite Spectrum":"(152.0821, 10155.91)(153.0805, 1425.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenmedipham +1.451","Annotations":"Phenmedipham [ C16 H16 N2 O4, overall=83.54, db=83.54, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ]","CAS Number":"13684-63-4","ChEBI ID":"","Compound Name":"Phenmedipham +1.451","Ionization mode":"+","Mass":"300.1121","Retention Time":"1.451","Score":"83.54","KEGG ID":"C18420","MS1 Composite Spectrum":"(323.1024, 1149.56)(301.1191, 9898.99)(302.1216, 1873.77)(318.1461, 5028.36)(319.1567, 1847.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylacetylglycine dimethylamide","Annotations":"Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=42.52, db=42.52, 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":"237.1483","Retention Time":"8.591","Score":"42.52","KEGG ID":"C12958","MS1 Composite Spectrum":"(238.1556, 4657.42)(239.1623, 1564.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylheptatriyne","Annotations":"Phenylheptatriyne [ C13 H8, overall=78.47, db=78.47, CAS ID=4300-27-0, KEGG ID=C08456, METLIN ID=66990 ]","CAS Number":"4300-27-0","ChEBI ID":"","Compound Name":"Phenylheptatriyne","Ionization mode":"+","Mass":"181.089","Retention Time":"5.677","Score":"78.47","KEGG ID":"C08456","MS1 Composite Spectrum":"(182.0962, 6842.04)(183.103, 970.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phorbol 12-tiglate 13-decanoate","Annotations":"Phorbol 12-tiglate 13-decanoate [ C35 H52 O8, overall=59.85, db=59.85, 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":"600.3657","Retention Time":"8.166","Score":"59.85","KEGG ID":"C09157","MS1 Composite Spectrum":"(601.373, 5858.05)(602.3764, 869.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H52 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxybenzyldesulphoglucosinolate","Annotations":"p-Hydroxybenzyldesulphoglucosinolate [ C14 H19 N O7 S, overall=68.09, db=68.09, CAS ID=, KEGG ID=C17240, METLIN ID=64527 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxybenzyldesulphoglucosinolate","Ionization mode":"+","Mass":"345.0884","Retention Time":"1.704","Score":"68.09","KEGG ID":"C17240","MS1 Composite Spectrum":"(346.0957, 5272.66)(347.1, 1154.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxydextroamphetamine","Annotations":"p-Hydroxydextroamphetamine [ C9 H13 N O, overall=51.12, db=51.12, CAS ID=103-86-6, METLIN ID=1962 ]","CAS Number":"103-86-6","ChEBI ID":"","Compound Name":"p-Hydroxydextroamphetamine","Ionization mode":"+","Mass":"151.1021","Retention Time":"4.683","Score":"51.12","KEGG ID":"","MS1 Composite Spectrum":"(174.0915, 21573.65)(175.0948, 3576.55)(152.1084, 4101.56)(153.1036, 980.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phyllalbine","Annotations":"Phyllalbine [ C16 H21 N O4, overall=63.98, db=63.98, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ]","CAS Number":"4540-25-4","ChEBI ID":"","Compound Name":"Phyllalbine","Ionization mode":"+","Mass":"291.1475","Retention Time":"1.399","Score":"63.98","KEGG ID":"C10863","MS1 Composite Spectrum":"(292.1547, 4883.04)(293.1604, 1327.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phytophthora mating hormone alpha1","Annotations":"Phytophthora mating hormone alpha1 [ C20 H40 O4, overall=41.66, db=41.66, METLIN ID=53582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phytophthora mating hormone alpha1","Ionization mode":"+","Mass":"344.2916","Retention Time":"1.392","Score":"41.66","KEGG ID":"","MS1 Composite Spectrum":"(367.2814, 1238.16)(345.2985, 2337.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H40 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PI(12:0/12:0) +1.555","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=83.54, db=83.54, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0) +1.555","Ionization mode":"+","Mass":"715.429","Retention Time":"1.555","Score":"83.54","KEGG ID":"","MS1 Composite Spectrum":"(716.4362, 8830.41)(717.4405, 4222.12)(718.4424, 1087.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"PI(12:0/12:0) +1.632","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=81.92, db=81.92, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0) +1.632","Ionization mode":"+","Mass":"715.4295","Retention Time":"1.632","Score":"81.92","KEGG ID":"","MS1 Composite Spectrum":"(716.4367, 8182.55)(717.4404, 3869.7)(718.444, 1107.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010962"},{"Metabolite":"PI(12:0/12:0) +7.574","Annotations":"PI(12:0/12:0) [ C33 H63 O13 P, overall=54.11, db=54.11, Lipid ID=LMGP06010962, METLIN ID=80984 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/12:0) +7.574","Ionization mode":"+","Mass":"715.4279","Retention Time":"7.574","Score":"54.11","KEGG ID":"","MS1 Composite Spectrum":"(716.4352, 4096.25)(717.4416, 3602.79)(718.4462, 1477.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H63 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010962"},{"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=88.81, db=88.81, Lipid ID=LMGP06010030, METLIN ID=80052 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(12:0/20:4(5Z,8Z,11Z,14Z))","Ionization mode":"+","Mass":"819.4915","Retention Time":"1.523","Score":"88.81","KEGG ID":"","MS1 Composite Spectrum":"(820.4987, 9444.27)(821.5023, 5125.2)(822.5054, 1624.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H71 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010030"},{"Metabolite":"PI(13:0/21:0)","Annotations":"PI(13:0/21:0) [ C43 H83 O13 P, overall=64.23, db=64.23, Lipid ID=LMGP06010904, METLIN ID=80926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(13:0/21:0)","Ionization mode":"+","Mass":"838.556","Retention Time":"1.526","Score":"64.23","KEGG ID":"","MS1 Composite Spectrum":"(839.5633, 2694.76)(840.5685, 1285.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"PI(22:1(11Z)/0:0) +1.439","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=73.08, db=73.08, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +1.439","Ionization mode":"+","Mass":"671.4029","Retention Time":"1.439","Score":"73.08","KEGG ID":"","MS1 Composite Spectrum":"(672.4101, 6208.25)(673.4134, 3471.22)(674.4148, 829.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"PI(22:1(11Z)/0:0) +1.522","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=85.80, db=85.80, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +1.522","Ionization mode":"+","Mass":"671.4031","Retention Time":"1.522","Score":"85.8","KEGG ID":"","MS1 Composite Spectrum":"(672.4104, 7650.46)(673.413, 3237.83)(674.4181, 936.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"PI(22:1(11Z)/0:0) +7.163","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=72.98, db=72.98, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +7.163","Ionization mode":"+","Mass":"671.4018","Retention Time":"7.163","Score":"72.98","KEGG ID":"","MS1 Composite Spectrum":"(672.4091, 24538.78)(673.4123, 7037.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"PI(22:1(11Z)/0:0) +7.267","Annotations":"PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=72.04, db=72.04, Lipid ID=LMGP06050022, METLIN ID=81187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:1(11Z)/0:0) +7.267","Ionization mode":"+","Mass":"671.4017","Retention Time":"7.267","Score":"72.04","KEGG ID":"","MS1 Composite Spectrum":"(672.409, 7800.51)(673.4123, 2882.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050022"},{"Metabolite":"Picrasin C","Annotations":"Picrasin C [ C23 H34 O7, overall=43.99, db=43.99, 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":"422.2317","Retention Time":"1.497","Score":"43.99","KEGG ID":"C08776","MS1 Composite Spectrum":"(423.2365, 1228.27)(440.2667, 941.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Picropodophyllotoxin Acetate","Annotations":"Picropodophyllotoxin Acetate [ C24 H24 O9, overall=77.33, db=77.33, CAS ID=, METLIN ID=44080 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Picropodophyllotoxin Acetate","Ionization mode":"+","Mass":"456.1415","Retention Time":"1.163","Score":"77.33","KEGG ID":"","MS1 Composite Spectrum":"(457.1488, 3347.15)(458.1517, 984.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pikromycin +2.539","Annotations":"Pikromycin [ C28 H47 N O8, overall=75.78, db=75.78, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pikromycin +2.539","Ionization mode":"+","Mass":"525.3292","Retention Time":"2.539","Score":"75.78","KEGG ID":"C11999","MS1 Composite Spectrum":"(526.3364, 4582.35)(527.3415, 1390.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H47 N O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000038"},{"Metabolite":"Pinidine","Annotations":"Pinidine [ C9 H17 N, overall=47.52, db=47.52, CAS ID=501-02-0, KEGG ID=C10165, METLIN ID=68168 ]","CAS Number":"501-02-0","ChEBI ID":"","Compound Name":"Pinidine","Ionization mode":"+","Mass":"139.1355","Retention Time":"4.506","Score":"47.52","KEGG ID":"C10165","MS1 Composite Spectrum":"(140.1414, 1037.14)(157.1698, 2111.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pinidine +4.355","Annotations":"Pinidine [ C9 H17 N, overall=47.62, db=47.62, CAS ID=501-02-0, KEGG ID=C10165, METLIN ID=68168 ]","CAS Number":"501-02-0","ChEBI ID":"","Compound Name":"Pinidine +4.355","Ionization mode":"+","Mass":"139.136","Retention Time":"4.355","Score":"47.62","KEGG ID":"C10165","MS1 Composite Spectrum":"(140.1427, 991.52)(157.1699, 3087.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piperidine +6.033","Annotations":"Piperidine [ C5 H11 N, overall=73.67, db=73.67, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ]","CAS Number":"110-89-4","ChEBI ID":"","Compound Name":"Piperidine +6.033","Ionization mode":"+","Mass":"85.0892","Retention Time":"6.033","Score":"73.67","KEGG ID":"C01746","MS1 Composite Spectrum":"(86.0964, 5946.51)(87.0991, 791.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piperonyl sulfoxide","Annotations":"Piperonyl sulfoxide [ C18 H28 O3 S, overall=29.93, db=29.93, 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":"341.2051","Retention Time":"2.415","Score":"29.93","KEGG ID":"C19147","MS1 Composite Spectrum":"(342.2123, 1814.09)(343.2178, 818.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piracetam","Annotations":"Piracetam [ C6 H10 N2 O2, overall=69.67, db=69.67, CAS ID=7491-74-9, KEGG ID=D01914, METLIN ID=44173 ]","CAS Number":"7491-74-9","ChEBI ID":"","Compound Name":"Piracetam","Ionization mode":"+","Mass":"142.0731","Retention Time":"5.55","Score":"69.67","KEGG ID":"D01914","MS1 Composite Spectrum":"(143.0804, 7750.9)(144.0813, 818.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Piracetam +4.735","Annotations":"Piracetam [ C6 H10 N2 O2, overall=28.86, db=28.86, CAS ID=7491-74-9, KEGG ID=D01914, METLIN ID=44173 ]","CAS Number":"7491-74-9","ChEBI ID":"","Compound Name":"Piracetam +4.735","Ionization mode":"+","Mass":"142.0733","Retention Time":"4.735","Score":"28.86","KEGG ID":"D01914","MS1 Composite Spectrum":"(143.0806, 3545.13)(144.0753, 778.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pirenperone","Annotations":"Pirenperone [ C23 H24 F N3 O2, overall=65.56, db=65.56, CAS ID=75444-65-4, METLIN ID=44422 ]","CAS Number":"75444-65-4","ChEBI ID":"","Compound Name":"Pirenperone","Ionization mode":"+","Mass":"415.169","Retention Time":"2.12","Score":"65.56","KEGG ID":"","MS1 Composite Spectrum":"(416.1763, 2184.91)(417.1761, 743.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 F N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Plastoquinol-9","Annotations":"Plastoquinol-9 [ C53 H82 O2, overall=64.66, db=64.66, KEGG ID=C16695, METLIN ID=71288 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Plastoquinol-9","Ionization mode":"+","Mass":"767.6607","Retention Time":"1.023","Score":"64.66","KEGG ID":"C16695","MS1 Composite Spectrum":"(768.668, 6150.66)(769.6737, 2214.98)(770.6747, 888.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H82 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-menthane skeleton","Annotations":"p-menthane skeleton [ C10 H20, overall=60.06, db=60.06, METLIN ID=53308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-menthane skeleton","Ionization mode":"+","Mass":"157.1823","Retention Time":"4.266","Score":"60.06","KEGG ID":"","MS1 Composite Spectrum":"(158.1896, 3256.14)(159.1931, 874.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Polygonolide","Annotations":"Polygonolide [ C12 H12 O4, overall=81.54, db=81.54, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ]","CAS Number":"100560-66-5","ChEBI ID":"","Compound Name":"Polygonolide","Ionization mode":"+","Mass":"237.1003","Retention Time":"7.209","Score":"81.54","KEGG ID":"C09963","MS1 Composite Spectrum":"(238.1076, 5946.93)(239.1105, 1071.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Porphobilinogen","Annotations":"Porphobilinogen [ C10 H14 N2 O4, overall=59.28, db=59.28, 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":"226.0955","Retention Time":"2.011","Score":"59.28","KEGG ID":"C00931","MS1 Composite Spectrum":"(227.1028, 4273.25)(228.1073, 1128.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"1","HMP ID":"HMDB00245","LMP ID":""},{"Metabolite":"Presqualene diphosphate","Annotations":"Presqualene diphosphate [ C30 H52 O7 P2, overall=46.80, db=46.80, 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":"586.3206","Retention Time":"4.589","Score":"46.8","KEGG ID":"C03428","MS1 Composite Spectrum":"(609.3105, 1296.53)(587.3268, 1476.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O7 P2","Frequency":"1","HMP ID":"HMDB01278","LMP ID":""},{"Metabolite":"Pro Gly Phe","Annotations":"Pro Gly Phe [ C16 H21 N3 O4, overall=50.31, db=50.31, METLIN ID=18651 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Gly Phe","Ionization mode":"+","Mass":"341.1332","Retention Time":"2.845","Score":"50.31","KEGG ID":"","MS1 Composite Spectrum":"(342.1405, 2446.42)(343.1493, 1141.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Lys Ala","Annotations":"Pro Lys Ala [ C14 H26 N4 O4, overall=65.15, db=65.15, METLIN ID=15644 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Lys Ala","Ionization mode":"+","Mass":"336.1767","Retention Time":"2.159","Score":"65.15","KEGG ID":"","MS1 Composite Spectrum":"(337.1839, 3132.62)(338.1885, 886.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Lys Ala +2.412","Annotations":"Pro Lys Ala [ C14 H26 N4 O4, overall=61.29, db=61.29, METLIN ID=15644 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Lys Ala +2.412","Ionization mode":"+","Mass":"336.1776","Retention Time":"2.412","Score":"61.29","KEGG ID":"","MS1 Composite Spectrum":"(337.1849, 2871.57)(338.1871, 1007.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Lys Gln +2.158","Annotations":"Pro Lys Gln [ C16 H29 N5 O5, overall=78.46, db=78.46, METLIN ID=22577 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Lys Gln +2.158","Ionization mode":"+","Mass":"371.2163","Retention Time":"2.158","Score":"78.46","KEGG ID":"","MS1 Composite Spectrum":"(372.2236, 3377.07)(373.227, 837.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H29 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Val Asn","Annotations":"Pro Val Asn [ C14 H24 N4 O5, overall=64.08, db=64.08, METLIN ID=22067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Val Asn","Ionization mode":"+","Mass":"328.1743","Retention Time":"6.764","Score":"64.08","KEGG ID":"","MS1 Composite Spectrum":"(329.1816, 4329.15)(330.1858, 1300.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Procaterol +7.166","Annotations":"Procaterol [ C16 H22 N2 O3, overall=49.11, db=49.11, CAS ID=59828-07-8, METLIN ID=44346 ]","CAS Number":"59828-07-8","ChEBI ID":"","Compound Name":"Procaterol +7.166","Ionization mode":"+","Mass":"290.1635","Retention Time":"7.166","Score":"49.11","KEGG ID":"","MS1 Composite Spectrum":"(291.1708, 1748.19)(292.1674, 601.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Promacyl +1.308","Annotations":"Promacyl [ C16 H23 N O3, overall=77.33, db=77.33, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ]","CAS Number":"34264-24-9","ChEBI ID":"","Compound Name":"Promacyl +1.308","Ionization mode":"+","Mass":"277.1679","Retention Time":"1.308","Score":"77.33","KEGG ID":"C18955","MS1 Composite Spectrum":"(278.1752, 7863.05)(279.1763, 1717.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +1.261","Annotations":"Propoxur [ C11 H15 N O3, overall=45.77, db=45.77, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +1.261","Ionization mode":"+","Mass":"209.1058","Retention Time":"1.261","Score":"45.77","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1131, 153831.19)(419.2182, 3896.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +6.72","Annotations":"Propoxur [ C11 H15 N O3, overall=50.91, db=50.91, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +6.72","Ionization mode":"+","Mass":"209.1064","Retention Time":"6.72","Score":"50.91","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.1137, 2243.26)(211.1131, 759.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur +7.089","Annotations":"Propoxur [ C11 H15 N O3, overall=52.73, db=52.73, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur +7.089","Ionization mode":"+","Mass":"209.1057","Retention Time":"7.089","Score":"52.73","KEGG ID":"C14334","MS1 Composite Spectrum":"(210.113, 2802.02)(211.1203, 645.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propylthiouracil","Annotations":"Propylthiouracil [ C7 H10 N2 O S, overall=52.25, db=52.25, CAS ID=51-52-5, KEGG ID=C07569, METLIN ID=2177 ]","CAS Number":"51-52-5","ChEBI ID":"","Compound Name":"Propylthiouracil","Ionization mode":"+","Mass":"187.0789","Retention Time":"3.127","Score":"52.25","KEGG ID":"C07569","MS1 Composite Spectrum":"(188.0862, 2831.22)(189.0855, 709.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prostaglandin D2-biotin +4.314","Annotations":"Prostaglandin D2-biotin [ C36 H60 N4 O6 S, overall=61.15, db=61.15, METLIN ID=44944 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prostaglandin D2-biotin +4.314","Ionization mode":"+","Mass":"693.4509","Retention Time":"4.314","Score":"61.15","KEGG ID":"","MS1 Composite Spectrum":"(694.4582, 1969.23)(695.4619, 902.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H60 N4 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PS(18:0/0:0)","Annotations":"PS(18:0/0:0) [ C24 H48 N O9 P, overall=71.89, db=71.89, Lipid ID=LMGP03050006, METLIN ID=78834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:0/0:0)","Ionization mode":"+","Mass":"542.3324","Retention Time":"3.657","Score":"71.89","KEGG ID":"","MS1 Composite Spectrum":"(543.3396, 2999.59)(544.3449, 988.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H48 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050006"},{"Metabolite":"PS(18:0/0:0) +3.804","Annotations":"PS(18:0/0:0) [ C24 H48 N O9 P, overall=77.03, db=77.03, Lipid ID=LMGP03050006, METLIN ID=78834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:0/0:0) +3.804","Ionization mode":"+","Mass":"542.3335","Retention Time":"3.804","Score":"77.03","KEGG ID":"","MS1 Composite Spectrum":"(543.3408, 7799.9)(544.3437, 1657.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H48 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050006"},{"Metabolite":"PS(19:0/0:0) +1.196","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=63.89, db=63.89, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0) +1.196","Ionization mode":"+","Mass":"539.3247","Retention Time":"1.196","Score":"63.89","KEGG ID":"","MS1 Composite Spectrum":"(540.332, 2746.59)(541.333, 932.73)(542.3371, 744.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050028"},{"Metabolite":"PS(19:0/0:0) +6.774","Annotations":"PS(19:0/0:0) [ C25 H50 N O9 P, overall=64.50, db=64.50, Lipid ID=LMGP03050028, METLIN ID=78855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(19:0/0:0) +6.774","Ionization mode":"+","Mass":"539.3233","Retention Time":"6.774","Score":"64.5","KEGG ID":"","MS1 Composite Spectrum":"(540.3306, 2689.66)(541.3343, 1077.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H50 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050028"},{"Metabolite":"PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))","Annotations":"PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) [ C44 H76 N O10 P, overall=43.27, db=43.27, Lipid ID=LMGP03010631, METLIN ID=78295 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))","Ionization mode":"+","Mass":"831.4977","Retention Time":"3.205","Score":"43.27","KEGG ID":"","MS1 Composite Spectrum":"(832.505, 3575.47)(833.5085, 1987.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H76 N O10 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03010631"},{"Metabolite":"PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Annotations":"PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C26 H42 N O9 P, overall=59.50, db=59.50, Lipid ID=LMGP03050027, METLIN ID=78854 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Ionization mode":"+","Mass":"543.26","Retention Time":"1.335","Score":"59.5","KEGG ID":"","MS1 Composite Spectrum":"(544.2673, 1650.14)(545.2691, 824.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050027"},{"Metabolite":"PS(22:2(13Z,16Z)/0:0)","Annotations":"PS(22:2(13Z,16Z)/0:0) [ C28 H52 N O9 P, overall=77.18, db=77.18, Lipid ID=LMGP03050024, METLIN ID=78851 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:2(13Z,16Z)/0:0)","Ionization mode":"+","Mass":"594.365","Retention Time":"3.551","Score":"77.18","KEGG ID":"","MS1 Composite Spectrum":"(595.3723, 4627.26)(596.3758, 1451.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H52 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050024"},{"Metabolite":"PS(P-16:0/0:0)","Annotations":"PS(P-16:0/0:0) [ C22 H44 N O8 P, overall=77.61, db=77.61, Lipid ID=LMGP03070003, METLIN ID=78866 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/0:0)","Ionization mode":"+","Mass":"498.3071","Retention Time":"3.112","Score":"77.61","KEGG ID":"","MS1 Composite Spectrum":"(499.3144, 3296.36)(500.3163, 941.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 N O8 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03070003"},{"Metabolite":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.925","Annotations":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C44 H74 N O9 P, overall=88.21, db=88.21, Lipid ID=LMGP03030092, METLIN ID=78832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.925","Ionization mode":"+","Mass":"406.7466","Retention Time":"5.925","Score":"88.21","KEGG ID":"","MS1 Composite Spectrum":"(407.7546, 4762.44)(814.5001, 9031.82)(815.5029, 3301.48)(816.5061, 1104.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H74 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03030092"},{"Metabolite":"Pseudoephedrine","Annotations":"Pseudoephedrine [ C10 H15 N O, overall=70.35, db=70.35, CAS ID=90-82-4, KEGG ID=C02765, METLIN ID=2189, HMP ID=HMDB01943 ]","CAS Number":"90-82-4","ChEBI ID":"","Compound Name":"Pseudoephedrine","Ionization mode":"+","Mass":"165.1155","Retention Time":"5.904","Score":"70.35","KEGG ID":"C02765","MS1 Composite Spectrum":"(166.1228, 5882.53)(167.1247, 1158.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N O","Frequency":"1","HMP ID":"HMDB01943","LMP ID":""},{"Metabolite":"Psicofuranine","Annotations":"Psicofuranine [ C11 H15 N5 O5, overall=45.26, db=45.26, CAS ID=1874-54-0, KEGG ID=C05342, METLIN ID=66308 ]","CAS Number":"1874-54-0","ChEBI ID":"","Compound Name":"Psicofuranine","Ionization mode":"+","Mass":"297.1042","Retention Time":"1.39","Score":"45.26","KEGG ID":"C05342","MS1 Composite Spectrum":"(298.1115, 3717.4)(299.1132, 850.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PSN632408","Annotations":"PSN632408 [ C18 H24 N4 O4, overall=39.65, db=39.65, CAS ID=857652-30-3, METLIN ID=64655 ]","CAS Number":"857652-30-3","ChEBI ID":"","Compound Name":"PSN632408","Ionization mode":"+","Mass":"360.1818","Retention Time":"1.703","Score":"39.65","KEGG ID":"","MS1 Composite Spectrum":"(361.1897, 1224.06)(378.2153, 1469.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Purine","Annotations":"Purine [ C5 H4 N4, overall=63.28, db=63.28, CAS ID=120-73-0, KEGG ID=C15587, METLIN ID=6193, HMP ID=HMDB01366 ]","CAS Number":"120-73-0","ChEBI ID":"","Compound Name":"Purine","Ionization mode":"+","Mass":"142.0255","Retention Time":"4.404","Score":"63.28","KEGG ID":"C15587","MS1 Composite Spectrum":"(143.0327, 6262.58)(144.0355, 1323.5)(145.0334, 1034.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4","Frequency":"1","HMP ID":"HMDB01366","LMP ID":""},{"Metabolite":"Pyocyanine","Annotations":"Pyocyanine [ C13 H12 N2 O, overall=86.28, db=86.28, CAS ID=85-66-5, KEGG ID=C01748, METLIN ID=65644 ]","CAS Number":"85-66-5","ChEBI ID":"","Compound Name":"Pyocyanine","Ionization mode":"+","Mass":"229.1217","Retention Time":"4.494","Score":"86.28","KEGG ID":"C01748","MS1 Composite Spectrum":"(230.129, 6126.79)(231.1326, 911.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyriculol","Annotations":"Pyriculol [ C14 H16 O4, overall=63.68, db=63.68, CAS ID=24868-59-5, KEGG ID=C16788, METLIN ID=71342 ]","CAS Number":"24868-59-5","ChEBI ID":"","Compound Name":"Pyriculol","Ionization mode":"+","Mass":"270.0858","Retention Time":"6.367","Score":"63.68","KEGG ID":"C16788","MS1 Composite Spectrum":"(271.0931, 3704.3)(272.097, 1022.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrimidine","Annotations":"Pyrimidine [ C4 H4 N2, overall=47.22, db=47.22, CAS ID=25247-63-6, KEGG ID=C00396, METLIN ID=58148, HMP ID=HMDB03361 ]","CAS Number":"25247-63-6","ChEBI ID":"","Compound Name":"Pyrimidine","Ionization mode":"+","Mass":"80.0367","Retention Time":"4.286","Score":"47.22","KEGG ID":"C00396","MS1 Composite Spectrum":"(81.0445, 1901.3)(98.0703, 1273.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 N2","Frequency":"1","HMP ID":"HMDB03361","LMP ID":""},{"Metabolite":"Quinagolide +2.93","Annotations":"Quinagolide [ C20 H33 N3 O3 S, overall=60.34, db=60.34, CAS ID=87056-78-8, METLIN ID=2207 ]","CAS Number":"87056-78-8","ChEBI ID":"","Compound Name":"Quinagolide +2.93","Ionization mode":"+","Mass":"417.205","Retention Time":"2.93","Score":"60.34","KEGG ID":"","MS1 Composite Spectrum":"(418.2123, 2875.84)(419.2151, 1013.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H33 N3 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quinapril","Annotations":"Quinapril [ C25 H30 N2 O5, overall=62.92, db=62.92, CAS ID=85441-61-8, KEGG ID=C07398, METLIN ID=2216 ]","CAS Number":"85441-61-8","ChEBI ID":"","Compound Name":"Quinapril","Ionization mode":"+","Mass":"455.2411","Retention Time":"1.717","Score":"62.92","KEGG ID":"C07398","MS1 Composite Spectrum":"(456.2484, 1877.91)(457.2548, 739.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"R-beta-methylphenylethylamine","Annotations":"R-beta-methylphenylethylamine [ C9 H13 N, overall=41.64, db=41.64, METLIN ID=84981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"R-beta-methylphenylethylamine","Ionization mode":"+","Mass":"135.1046","Retention Time":"4.768","Score":"41.64","KEGG ID":"","MS1 Composite Spectrum":"(136.1119, 9284.67)(137.1088, 2373.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"R-beta-methylphenylethylamine +4.814","Annotations":"R-beta-methylphenylethylamine [ C9 H13 N, overall=52.64, db=52.64, METLIN ID=84981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"R-beta-methylphenylethylamine +4.814","Ionization mode":"+","Mass":"135.1046","Retention Time":"4.814","Score":"52.64","KEGG ID":"","MS1 Composite Spectrum":"(136.1119, 4133.25)(137.112, 967.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Retronecine +1.619","Annotations":"Retronecine [ C8 H13 N O2, overall=46.68, db=46.68, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ]","CAS Number":"480-85-3","ChEBI ID":"","Compound Name":"Retronecine +1.619","Ionization mode":"+","Mass":"155.095","Retention Time":"1.619","Score":"46.68","KEGG ID":"C06177","MS1 Composite Spectrum":"(156.1023, 3045.62)(157.0998, 877.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Retusoquinone","Annotations":"Retusoquinone [ C11 H12 O, overall=84.08, db=84.08, CAS ID=, METLIN ID=43959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Retusoquinone","Ionization mode":"+","Mass":"182.0701","Retention Time":"2.931","Score":"84.08","KEGG ID":"","MS1 Composite Spectrum":"(183.0774, 2957.94)(184.0818, 331.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rinderine","Annotations":"Rinderine [ C15 H25 N O5, overall=39.73, db=39.73, CAS ID=6029-84-1, KEGG ID=C10378, METLIN ID=68290 ]","CAS Number":"6029-84-1","ChEBI ID":"","Compound Name":"Rinderine","Ionization mode":"+","Mass":"316.2001","Retention Time":"6.662","Score":"39.73","KEGG ID":"C10378","MS1 Composite Spectrum":"(317.2073, 2630.65)(318.2034, 1090.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ripazepam","Annotations":"Ripazepam [ C15 H16 N4 O, overall=69.10, db=69.10, CAS ID=26308-28-1, KEGG ID=C19518, METLIN ID=73201 ]","CAS Number":"26308-28-1","ChEBI ID":"","Compound Name":"Ripazepam","Ionization mode":"+","Mass":"268.1314","Retention Time":"2.116","Score":"69.1","KEGG ID":"C19518","MS1 Composite Spectrum":"(269.1386, 2186.26)(270.1436, 560.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rivastigmine +6.087","Annotations":"Rivastigmine [ C14 H22 N2 O2, overall=59.01, db=59.01, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ]","CAS Number":"123441-03-2","ChEBI ID":"","Compound Name":"Rivastigmine +6.087","Ionization mode":"+","Mass":"250.1694","Retention Time":"6.087","Score":"59.01","KEGG ID":"C11766","MS1 Composite Spectrum":"(251.1766, 4820.24)(252.1739, 1334.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rivastigmine +9.18","Annotations":"Rivastigmine [ C14 H22 N2 O2, overall=69.02, db=69.02, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ]","CAS Number":"123441-03-2","ChEBI ID":"","Compound Name":"Rivastigmine +9.18","Ionization mode":"+","Mass":"250.1693","Retention Time":"9.18","Score":"69.02","KEGG ID":"C11766","MS1 Composite Spectrum":"(251.1766, 4748.0)(252.1781, 1131.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rosaniline","Annotations":"Rosaniline [ C20 H19 N3, overall=66.22, db=66.22, CAS ID=632-99-5, KEGG ID=C19252, METLIN ID=72972 ]","CAS Number":"632-99-5","ChEBI ID":"","Compound Name":"Rosaniline","Ionization mode":"+","Mass":"318.1827","Retention Time":"0.816","Score":"66.22","KEGG ID":"C19252","MS1 Composite Spectrum":"(319.19, 2616.46)(320.1969, 798.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H19 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"RU-0211","Annotations":"RU-0211 [ C20 H32 F2 O5, overall=76.86, db=76.86, 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":"407.2485","Retention Time":"5.934","Score":"76.86","KEGG ID":"C13707","MS1 Composite Spectrum":"(408.2557, 5444.83)(409.2586, 842.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 F2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-(2,4-Dinitrophenyl)glutathione","Annotations":"S-(2,4-Dinitrophenyl)glutathione [ C16 H19 N5 O10 S, overall=39.89, db=39.89, 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":"495.071","Retention Time":"2.923","Score":"39.89","KEGG ID":"C11175","MS1 Composite Spectrum":"(496.0783, 1393.48)(497.0777, 698.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N5 O10 S","Frequency":"1","HMP ID":"","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=46.51, db=46.51, 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":"177.0465","Retention Time":"1.857","Score":"46.51","KEGG ID":"C08295","MS1 Composite Spectrum":"(178.0537, 3258.29)(195.0806, 618.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Saquinavir","Annotations":"Saquinavir [ C38 H50 N6 O5, overall=77.79, db=77.79, CAS ID=127779-20-8, KEGG ID=C07243, METLIN ID=2394 ]","CAS Number":"127779-20-8","ChEBI ID":"","Compound Name":"Saquinavir","Ionization mode":"+","Mass":"687.4131","Retention Time":"1.225","Score":"77.79","KEGG ID":"C07243","MS1 Composite Spectrum":"(688.4204, 5854.56)(689.4245, 2520.25)(690.4304, 958.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H50 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sarracine","Annotations":"Sarracine [ C18 H27 N O5, overall=53.44, db=53.44, CAS ID=2492-09-3, KEGG ID=C10383, METLIN ID=68293 ]","CAS Number":"9/3/2492","ChEBI ID":"","Compound Name":"Sarracine","Ionization mode":"+","Mass":"337.1892","Retention Time":"1.621","Score":"53.44","KEGG ID":"C10383","MS1 Composite Spectrum":"(338.1965, 2176.18)(339.1957, 782.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"SB 218655","Annotations":"SB 218655 [ C17 H16 F N5, overall=71.95, db=71.95, 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":"309.1407","Retention Time":"1.703","Score":"71.95","KEGG ID":"C14316","MS1 Composite Spectrum":"(310.148, 8026.39)(311.1507, 1234.37)(312.1489, 671.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Schizandrin","Annotations":"Schizandrin [ C24 H32 O7, overall=54.59, db=54.59, CAS ID=7432-28-2, KEGG ID=C17064, METLIN ID=71534 ]","CAS Number":"7432-28-2","ChEBI ID":"","Compound Name":"Schizandrin","Ionization mode":"+","Mass":"454.1968","Retention Time":"2.777","Score":"54.59","KEGG ID":"C17064","MS1 Composite Spectrum":"(455.2041, 1844.17)(456.2098, 954.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Secbumeton +1.562","Annotations":"Secbumeton [ C10 H19 N5 O, overall=58.31, db=58.31, CAS ID=26259-45-0, KEGG ID=C19106, METLIN ID=72848 ]","CAS Number":"26259-45-0","ChEBI ID":"","Compound Name":"Secbumeton +1.562","Ionization mode":"+","Mass":"225.1595","Retention Time":"1.562","Score":"58.31","KEGG ID":"C19106","MS1 Composite Spectrum":"(226.1668, 3927.18)(227.1692, 2475.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Secbumeton +7.403","Annotations":"Secbumeton [ C10 H19 N5 O, overall=61.05, db=61.05, CAS ID=26259-45-0, KEGG ID=C19106, METLIN ID=72848 ]","CAS Number":"26259-45-0","ChEBI ID":"","Compound Name":"Secbumeton +7.403","Ionization mode":"+","Mass":"247.1426","Retention Time":"7.403","Score":"61.05","KEGG ID":"C19106","MS1 Composite Spectrum":"(248.1499, 3169.42)(249.1533, 646.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Secogalioside","Annotations":"Secogalioside [ C17 H24 O12, overall=49.30, db=49.30, CAS ID=61774-57-0, KEGG ID=C11674, METLIN ID=69151 ]","CAS Number":"61774-57-0","ChEBI ID":"","Compound Name":"Secogalioside","Ionization mode":"+","Mass":"442.1084","Retention Time":"2.876","Score":"49.3","KEGG ID":"C11674","MS1 Composite Spectrum":"(443.1157, 1516.63)(444.1161, 836.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Tyr Glu","Annotations":"Ser Tyr Glu [ C17 H23 N3 O8, overall=66.86, db=66.86, METLIN ID=23432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Tyr Glu","Ionization mode":"+","Mass":"414.1769","Retention Time":"5.786","Score":"66.86","KEGG ID":"","MS1 Composite Spectrum":"(415.1841, 2850.49)(416.1865, 800.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Serratine +5.478","Annotations":"Serratine [ C16 H25 N O3, overall=76.72, db=76.72, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ]","CAS Number":"15252-93-4","ChEBI ID":"","Compound Name":"Serratine +5.478","Ionization mode":"+","Mass":"279.1833","Retention Time":"5.478","Score":"76.72","KEGG ID":"C09901","MS1 Composite Spectrum":"(280.1906, 5883.72)(281.1937, 1470.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sibutramine","Annotations":"Sibutramine [ C17 H26 Cl N, overall=41.69, db=41.69, CAS ID=84485-00-7, KEGG ID=C07247, METLIN ID=44427 ]","CAS Number":"84485-00-7","ChEBI ID":"","Compound Name":"Sibutramine","Ionization mode":"+","Mass":"279.1737","Retention Time":"1.351","Score":"41.69","KEGG ID":"C07247","MS1 Composite Spectrum":"(302.1633, 4354.8)(280.1795, 809.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 Cl N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Songorine +2.121","Annotations":"Songorine [ C22 H31 N O3, overall=49.50, db=49.50, CAS ID=509-24-0, KEGG ID=C08707, METLIN ID=67141 ]","CAS Number":"509-24-0","ChEBI ID":"","Compound Name":"Songorine +2.121","Ionization mode":"+","Mass":"357.2329","Retention Time":"2.121","Score":"49.5","KEGG ID":"C08707","MS1 Composite Spectrum":"(358.2401, 1351.08)(359.2421, 589.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Songorine +2.774","Annotations":"Songorine [ C22 H31 N O3, overall=66.59, db=66.59, CAS ID=509-24-0, KEGG ID=C08707, METLIN ID=67141 ]","CAS Number":"509-24-0","ChEBI ID":"","Compound Name":"Songorine +2.774","Ionization mode":"+","Mass":"379.2144","Retention Time":"2.774","Score":"66.59","KEGG ID":"C08707","MS1 Composite Spectrum":"(380.2217, 2010.29)(381.2184, 624.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"stigmast-25-en-3?-ol","Annotations":"stigmast-25-en-3?-ol [ C29 H50 O, overall=56.98, db=56.98, METLIN ID=41780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"stigmast-25-en-3?-ol","Ionization mode":"+","Mass":"436.3668","Retention Time":"1.289","Score":"56.98","KEGG ID":"","MS1 Composite Spectrum":"(437.374, 3861.74)(438.3759, 1739.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H50 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Stovaine +4.037","Annotations":"Stovaine [ C14 H21 N O2, overall=76.08, db=76.08, CAS ID=644-26-8, KEGG ID=C14169, METLIN ID=69848 ]","CAS Number":"644-26-8","ChEBI ID":"","Compound Name":"Stovaine +4.037","Ionization mode":"+","Mass":"257.1381","Retention Time":"4.037","Score":"76.08","KEGG ID":"C14169","MS1 Composite Spectrum":"(258.1454, 5080.3)(259.1484, 1055.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Streptobiosamine","Annotations":"Streptobiosamine [ C13 H23 N O9, overall=63.70, db=63.70, CAS ID=126-05-6, KEGG ID=C07655, METLIN ID=66705 ]","CAS Number":"126-05-6","ChEBI ID":"","Compound Name":"Streptobiosamine","Ionization mode":"+","Mass":"337.137","Retention Time":"6.071","Score":"63.7","KEGG ID":"C07655","MS1 Composite Spectrum":"(338.1443, 3725.33)(339.1494, 987.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Styrene +1.152","Annotations":"Styrene [ C8 H8, overall=64.08, db=64.08, CAS ID=100-42-5, KEGG ID=C07083, METLIN ID=66571 ]","CAS Number":"100-42-5","ChEBI ID":"","Compound Name":"Styrene +1.152","Ionization mode":"+","Mass":"104.0626","Retention Time":"1.152","Score":"64.08","KEGG ID":"C07083","MS1 Composite Spectrum":"(105.0699, 4034.73)(106.0798, 591.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"SU 5416 +3.052","Annotations":"SU 5416 [ C15 H14 N2 O, overall=36.33, db=36.33, CAS ID=204005-46-9, METLIN ID=45544 ]","CAS Number":"204005-46-9","ChEBI ID":"","Compound Name":"SU 5416 +3.052","Ionization mode":"+","Mass":"238.1081","Retention Time":"3.052","Score":"36.33","KEGG ID":"","MS1 Composite Spectrum":"(261.0981, 1786.27)(239.1144, 736.59)(256.1406, 752.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Succinylmonocholine","Annotations":"Succinylmonocholine [ C9 H18 N O4, overall=50.02, db=50.02, CAS ID=5518-77-4, METLIN ID=2522 ]","CAS Number":"5518-77-4","ChEBI ID":"","Compound Name":"Succinylmonocholine","Ionization mode":"+","Mass":"186.0908","Retention Time":"1.225","Score":"50.02","KEGG ID":"","MS1 Composite Spectrum":"(187.0978, 1121.22)(204.1248, 2052.5)(205.1223, 892.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfaphenazole","Annotations":"Sulfaphenazole [ C15 H14 N4 O2 S, overall=43.52, db=43.52, CAS ID=526-08-9, KEGG ID=D01954, METLIN ID=4101 ]","CAS Number":"526-08-9","ChEBI ID":"","Compound Name":"Sulfaphenazole","Ionization mode":"+","Mass":"314.0852","Retention Time":"1.064","Score":"43.52","KEGG ID":"D01954","MS1 Composite Spectrum":"(315.0928, 1110.55)(332.1187, 2033.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sunitinib","Annotations":"Sunitinib [ C22 H27 F N4 O2, overall=54.69, db=54.69, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ]","CAS Number":"341031-54-7","ChEBI ID":"","Compound Name":"Sunitinib","Ionization mode":"+","Mass":"415.2418","Retention Time":"2.011","Score":"54.69","KEGG ID":"D06402","MS1 Composite Spectrum":"(416.2491, 3947.81)(417.2522, 1242.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 F N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Swietenidin B","Annotations":"Swietenidin B [ C11 H11 N O3, overall=41.86, db=41.86, CAS ID=2721-56-4, KEGG ID=C10741, METLIN ID=68541 ]","CAS Number":"2721-56-4","ChEBI ID":"","Compound Name":"Swietenidin B","Ionization mode":"+","Mass":"205.075","Retention Time":"1.324","Score":"41.86","KEGG ID":"C10741","MS1 Composite Spectrum":"(206.0823, 3130.03)(428.1839, 570.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tabernamine","Annotations":"Tabernamine [ C40 H48 N4 O2, overall=72.02, db=72.02, CAS ID=59626-92-5, KEGG ID=C09242, METLIN ID=67547 ]","CAS Number":"59626-92-5","ChEBI ID":"","Compound Name":"Tabernamine","Ionization mode":"+","Mass":"616.3782","Retention Time":"3.777","Score":"72.02","KEGG ID":"C09242","MS1 Composite Spectrum":"(617.3854, 3784.59)(618.3882, 1575.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H48 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tacrolimus","Annotations":"Tacrolimus [ C44 H69 N O12, overall=97.89, db=97.89, 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":"803.4815","Retention Time":"1.865","Score":"97.89","KEGG ID":"C01375","MS1 Composite Spectrum":"(804.4888, 6890.76)(805.4921, 3181.73)(806.4951, 945.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O12","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000003"},{"Metabolite":"Tacrolimus +2.012","Annotations":"Tacrolimus [ C44 H69 N O12, overall=97.36, db=97.36, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ]","CAS Number":"104987-11-3","ChEBI ID":"","Compound Name":"Tacrolimus +2.012","Ionization mode":"+","Mass":"803.4816","Retention Time":"2.012","Score":"97.36","KEGG ID":"C01375","MS1 Composite Spectrum":"(804.4889, 8923.03)(805.4922, 4496.65)(806.4947, 1365.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H69 N O12","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000003"},{"Metabolite":"Tauroursocholic acid +3.234","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=55.68, db=55.68, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid +3.234","Ionization mode":"+","Mass":"515.2945","Retention Time":"3.234","Score":"55.68","KEGG ID":"","MS1 Composite Spectrum":"(516.3017, 2461.15)(517.3047, 805.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tetradecanoylcarnitine","Annotations":"Tetradecanoylcarnitine [ C21 H42 N O4, overall=46.81, db=46.81, CAS ID=25597-07-3, METLIN ID=58293, HMP ID=HMDB05066 ]","CAS Number":"25597-07-3","ChEBI ID":"","Compound Name":"Tetradecanoylcarnitine","Ionization mode":"+","Mass":"371.304","Retention Time":"1.102","Score":"46.81","KEGG ID":"","MS1 Composite Spectrum":"(372.3103, 1671.16)(760.646, 1257.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 N O4","Frequency":"1","HMP ID":"HMDB05066","LMP ID":""},{"Metabolite":"Tetrahexosylceramide (d18:1/9Z-18:1)","Annotations":"Tetrahexosylceramide (d18:1/9Z-18:1) [ C62 H112 N2 O23, overall=36.07, db=36.07, CAS ID=11034-93-8, KEGG ID=C03272, METLIN ID=7212, HMP ID=HMDB04959 ]","CAS Number":"11034-93-8","ChEBI ID":"","Compound Name":"Tetrahexosylceramide (d18:1/9Z-18:1)","Ionization mode":"+","Mass":"1252.7625","Retention Time":"5.704","Score":"36.07","KEGG ID":"C03272","MS1 Composite Spectrum":"(1253.7697, 1449.87)(1254.7642, 588.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C62 H112 N2 O23","Frequency":"1","HMP ID":"HMDB04959","LMP ID":""},{"Metabolite":"Tetralin","Annotations":"Tetralin [ C10 H12, overall=32.74, db=32.74, CAS ID=119-64-2, KEGG ID=C14114, METLIN ID=69808 ]","CAS Number":"119-64-2","ChEBI ID":"","Compound Name":"Tetralin","Ionization mode":"+","Mass":"132.0922","Retention Time":"1.261","Score":"32.74","KEGG ID":"C14114","MS1 Composite Spectrum":"(133.0984, 810.96)(265.1934, 1115.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor-PGF1alpha +1.213","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=76.38, db=76.38, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha +1.213","Ionization mode":"+","Mass":"322.1764","Retention Time":"1.213","Score":"76.38","KEGG ID":"","MS1 Composite Spectrum":"(323.1837, 4024.44)(324.1862, 942.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010213"},{"Metabolite":"TG(14:0/14:0/14:0)","Annotations":"TG(14:0/14:0/14:0) [ C45 H86 O6, overall=60.61, db=60.61, Lipid ID=LMGL03012616, METLIN ID=75581 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(14:0/14:0/14:0)","Ionization mode":"+","Mass":"739.6683","Retention Time":"1.05","Score":"60.61","KEGG ID":"","MS1 Composite Spectrum":"(740.6756, 1971.38)(741.6769, 1060.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H86 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03012616"},{"Metabolite":"TG(15:0/18:2(9Z,12Z)/16:0)[iso6]","Annotations":"TG(15:0/18:2(9Z,12Z)/16:0)[iso6] [ C52 H96 O6, overall=61.22, db=61.22, METLIN ID=62444, HMP ID=HMDB11710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(15:0/18:2(9Z,12Z)/16:0)[iso6]","Ionization mode":"+","Mass":"833.7463","Retention Time":"1.102","Score":"61.22","KEGG ID":"","MS1 Composite Spectrum":"(834.7535, 4158.06)(835.7573, 2518.84)(836.7682, 3167.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H96 O6","Frequency":"1","HMP ID":"HMDB11710","LMP ID":""},{"Metabolite":"TG(15:0/20:1(11Z)/14:0)[iso6]","Annotations":"TG(15:0/20:1(11Z)/14:0)[iso6] [ C52 H98 O6, overall=77.05, db=77.05, METLIN ID=62447, HMP ID=HMDB11713 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(15:0/20:1(11Z)/14:0)[iso6]","Ionization mode":"+","Mass":"835.7622","Retention Time":"1.163","Score":"77.05","KEGG ID":"","MS1 Composite Spectrum":"(836.7695, 4274.17)(837.7737, 2220.01)(838.7803, 1304.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H98 O6","Frequency":"1","HMP ID":"HMDB11713","LMP ID":""},{"Metabolite":"TG(16:0/14:0/16:0)[iso3]","Annotations":"TG(16:0/14:0/16:0)[iso3] [ C49 H94 O6, overall=86.74, db=86.74, METLIN ID=61719, HMP ID=HMDB10411 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:0/14:0/16:0)[iso3]","Ionization mode":"+","Mass":"795.7302","Retention Time":"1.116","Score":"86.74","KEGG ID":"","MS1 Composite Spectrum":"(796.7374, 4733.2)(797.7417, 2208.19)(798.7419, 945.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H94 O6","Frequency":"1","HMP ID":"HMDB10411","LMP ID":""},{"Metabolite":"TG(16:0/14:0/16:1(9Z))[iso6]","Annotations":"TG(16:0/14:0/16:1(9Z))[iso6] [ C49 H92 O6, overall=61.57, db=61.57, METLIN ID=61720, HMP ID=HMDB10412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:0/14:0/16:1(9Z))[iso6]","Ionization mode":"+","Mass":"793.7156","Retention Time":"1.083","Score":"61.57","KEGG ID":"","MS1 Composite Spectrum":"(794.7228, 6113.01)(795.7264, 3216.28)(796.7373, 3055.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H92 O6","Frequency":"1","HMP ID":"HMDB10412","LMP ID":""},{"Metabolite":"TG(16:0/14:0/18:0)[iso6]","Annotations":"TG(16:0/14:0/18:0)[iso6] [ C51 H98 O6, overall=59.68, db=59.68, METLIN ID=61721, HMP ID=HMDB10413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:0/14:0/18:0)[iso6]","Ionization mode":"+","Mass":"823.7611","Retention Time":"1.171","Score":"59.68","KEGG ID":"","MS1 Composite Spectrum":"(824.7684, 2469.24)(825.7726, 891.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H98 O6","Frequency":"1","HMP ID":"HMDB10413","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=64.69, db=64.69, 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":"873.7775","Retention Time":"1.118","Score":"64.69","KEGG ID":"","MS1 Composite Spectrum":"(874.7848, 1660.03)(875.7892, 1057.02)(876.7982, 940.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H100 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010135"},{"Metabolite":"TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6]","Annotations":"TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6] [ C57 H104 O6, overall=60.03, db=60.03, Lipid ID=LMGL03010262, CAS ID=, METLIN ID=4959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6]","Ionization mode":"+","Mass":"901.8091","Retention Time":"1.19","Score":"60.03","KEGG ID":"","MS1 Composite Spectrum":"(902.8164, 2256.47)(903.82, 1595.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H104 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010262"},{"Metabolite":"TG(16:1(9Z)/14:0/18:1(9Z))[iso6]","Annotations":"TG(16:1(9Z)/14:0/18:1(9Z))[iso6] [ C51 H94 O6, overall=61.95, db=61.95, METLIN ID=61727, HMP ID=HMDB10421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:1(9Z)/14:0/18:1(9Z))[iso6]","Ionization mode":"+","Mass":"819.7308","Retention Time":"1.082","Score":"61.95","KEGG ID":"","MS1 Composite Spectrum":"(820.7381, 4556.56)(821.7424, 2726.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H94 O6","Frequency":"1","HMP ID":"HMDB10421","LMP ID":""},{"Metabolite":"TG(16:1(9Z)/18:0/18:1(9Z))[iso6] +1.207","Annotations":"TG(16:1(9Z)/18:0/18:1(9Z))[iso6] [ C55 H102 O6, overall=61.57, db=61.57, Lipid ID=LMGL03010101, CAS ID=, METLIN ID=4799 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(16:1(9Z)/18:0/18:1(9Z))[iso6] +1.207","Ionization mode":"+","Mass":"875.7935","Retention Time":"1.207","Score":"61.57","KEGG ID":"","MS1 Composite Spectrum":"(876.8008, 2067.95)(877.8055, 1276.01)(878.8158, 1052.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H102 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010101"},{"Metabolite":"TG(17:0/17:0/17:2(9Z,12Z))[iso3]","Annotations":"TG(17:0/17:0/17:2(9Z,12Z))[iso3] [ C54 H100 O6, overall=62.38, db=62.38, Lipid ID=LMGL03010048, CAS ID=, METLIN ID=4747 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(17:0/17:0/17:2(9Z,12Z))[iso3]","Ionization mode":"+","Mass":"861.7776","Retention Time":"1.144","Score":"62.38","KEGG ID":"","MS1 Composite Spectrum":"(862.7848, 2312.84)(863.789, 1212.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H100 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010048"},{"Metabolite":"TG(18:0/16:0/18:1(11Z))[iso6]","Annotations":"TG(18:0/16:0/18:1(11Z))[iso6] [ C55 H104 O6, overall=58.22, db=58.22, METLIN ID=61737, HMP ID=HMDB10431 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:0/16:0/18:1(11Z))[iso6]","Ionization mode":"+","Mass":"877.8099","Retention Time":"1.348","Score":"58.22","KEGG ID":"","MS1 Composite Spectrum":"(878.8172, 1612.1)(879.8224, 1190.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H104 O6","Frequency":"1","HMP ID":"HMDB10431","LMP ID":""},{"Metabolite":"TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]","Annotations":"TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] [ C57 H102 O6, overall=59.71, db=59.71, Lipid ID=LMGL03010291, CAS ID=, METLIN ID=5013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]","Ionization mode":"+","Mass":"899.793","Retention Time":"1.112","Score":"59.71","KEGG ID":"","MS1 Composite Spectrum":"(900.8002, 1368.03)(901.8039, 891.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H102 O6","Frequency":"1","HMP ID":"","LMP ID":"LMGL03010291"},{"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=62.97, db=62.97, 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":"845.7465","Retention Time":"1.085","Score":"62.97","KEGG ID":"","MS1 Composite Spectrum":"(846.7537, 2009.82)(847.7578, 1053.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H96 O6","Frequency":"1","HMP ID":"HMDB10449","LMP ID":""},{"Metabolite":"THA +1.096","Annotations":"THA [ C24 H36 O2, overall=44.18, db=44.18, Lipid ID=LMFA01030822, METLIN ID=74358 ]","CAS Number":"","ChEBI ID":"","Compound Name":"THA +1.096","Ionization mode":"+","Mass":"178.136","Retention Time":"1.096","Score":"44.18","KEGG ID":"","MS1 Composite Spectrum":"(179.1422, 875.16)(357.2799, 1432.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030822"},{"Metabolite":"Thalsimine +1.717","Annotations":"Thalsimine [ C38 H40 N2 O7, overall=49.15, db=49.15, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ]","CAS Number":"5525-36-0","ChEBI ID":"","Compound Name":"Thalsimine +1.717","Ionization mode":"+","Mass":"636.2798","Retention Time":"1.717","Score":"49.15","KEGG ID":"C09661","MS1 Composite Spectrum":"(637.287, 4528.68)(638.2895, 2067.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H40 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thapsigargin +3.667","Annotations":"Thapsigargin [ C34 H50 O12, overall=40.60, db=40.60, KEGG ID=C09561, METLIN ID=41196 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thapsigargin +3.667","Ionization mode":"+","Mass":"650.3312","Retention Time":"3.667","Score":"40.6","KEGG ID":"C09561","MS1 Composite Spectrum":"(651.3385, 1276.28)(652.3415, 928.03)(653.354, 1350.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H50 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Ala Thr","Annotations":"Thr Ala Thr [ C11 H21 N3 O6, overall=73.76, db=73.76, METLIN ID=23238 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Ala Thr","Ionization mode":"+","Mass":"291.1432","Retention Time":"6.246","Score":"73.76","KEGG ID":"","MS1 Composite Spectrum":"(292.1504, 5958.08)(293.1545, 1213.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Todralazine","Annotations":"Todralazine [ C11 H12 N4 O2, overall=59.84, db=59.84, CAS ID=14679-73-3, METLIN ID=43492 ]","CAS Number":"14679-73-3","ChEBI ID":"","Compound Name":"Todralazine","Ionization mode":"+","Mass":"249.1221","Retention Time":"7.123","Score":"59.84","KEGG ID":"","MS1 Composite Spectrum":"(250.1294, 2015.41)(251.1312, 613.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tolbutamide","Annotations":"Tolbutamide [ C12 H18 N2 O3 S, overall=66.63, db=66.63, CAS ID=64-77-7, KEGG ID=C07148, METLIN ID=2868 ]","CAS Number":"64-77-7","ChEBI ID":"","Compound Name":"Tolbutamide","Ionization mode":"+","Mass":"287.1294","Retention Time":"4.186","Score":"66.63","KEGG ID":"C07148","MS1 Composite Spectrum":"(288.1366, 2324.13)(289.1407, 1050.2)(290.1368, 822.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tolperisone","Annotations":"Tolperisone [ C16 H23 N O, overall=74.30, db=74.30, CAS ID=3644-61-9, METLIN ID=43502 ]","CAS Number":"3644-61-9","ChEBI ID":"","Compound Name":"Tolperisone","Ionization mode":"+","Mass":"267.1593","Retention Time":"3.251","Score":"74.3","KEGG ID":"","MS1 Composite Spectrum":"(268.1666, 3798.49)(269.1689, 931.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trandolapril glucuronide","Annotations":"Trandolapril glucuronide [ C30 H42 N2 O11, overall=52.84, db=52.84, CAS ID=, METLIN ID=2891 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trandolapril glucuronide","Ionization mode":"+","Mass":"623.303","Retention Time":"3.909","Score":"52.84","KEGG ID":"","MS1 Composite Spectrum":"(624.3103, 1929.71)(625.3188, 1036.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N2 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene","Annotations":"trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene [ C20 H18 O2, overall=74.80, db=74.80, CAS ID=68162-13-0, KEGG ID=C19490, METLIN ID=73184 ]","CAS Number":"68162-13-0","ChEBI ID":"","Compound Name":"trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene","Ionization mode":"+","Mass":"290.1305","Retention Time":"1.767","Score":"74.8","KEGG ID":"C19490","MS1 Composite Spectrum":"(291.1377, 1918.75)(292.1419, 565.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triangularine","Annotations":"Triangularine [ C18 H25 N O5, overall=55.95, db=55.95, CAS ID=87340-27-0, KEGG ID=C10410, METLIN ID=68314 ]","CAS Number":"87340-27-0","ChEBI ID":"","Compound Name":"Triangularine","Ionization mode":"+","Mass":"335.1737","Retention Time":"1.467","Score":"55.95","KEGG ID":"C10410","MS1 Composite Spectrum":"(336.181, 2634.67)(337.1859, 1058.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"TRIBOA","Annotations":"TRIBOA [ C8 H7 N O5, overall=67.90, db=67.90, KEGG ID=C15771, METLIN ID=71098 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TRIBOA","Ionization mode":"+","Mass":"197.0337","Retention Time":"0.921","Score":"67.9","KEGG ID":"C15771","MS1 Composite Spectrum":"(198.041, 5262.93)(199.0439, 858.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tricaine +3.332","Annotations":"Tricaine [ C9 H11 N O2, overall=41.91, db=41.91, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ]","CAS Number":"582-33-2","ChEBI ID":"","Compound Name":"Tricaine +3.332","Ionization mode":"+","Mass":"165.0797","Retention Time":"3.332","Score":"41.91","KEGG ID":"C18090","MS1 Composite Spectrum":"(166.0869, 5353.01)(167.0968, 1165.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A +1.651","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=79.36, db=79.36, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +1.651","Ionization mode":"+","Mass":"302.1631","Retention Time":"1.651","Score":"79.36","KEGG ID":"","MS1 Composite Spectrum":"(303.1703, 7599.14)(304.1741, 1878.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichostatin A +6.204","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=51.92, db=51.92, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ]","CAS Number":"58880-19-6","ChEBI ID":"","Compound Name":"Trichostatin A +6.204","Ionization mode":"+","Mass":"319.1894","Retention Time":"6.204","Score":"51.92","KEGG ID":"","MS1 Composite Spectrum":"(320.1967, 3387.72)(321.1955, 1142.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Trichothecin +2.454","Annotations":"Trichothecin [ C19 H24 O5, overall=59.96, db=59.96, CAS ID=6379-69-7, KEGG ID=C09742, METLIN ID=67917 ]","CAS Number":"6379-69-7","ChEBI ID":"","Compound Name":"Trichothecin +2.454","Ionization mode":"+","Mass":"332.163","Retention Time":"2.454","Score":"59.96","KEGG ID":"C09742","MS1 Composite Spectrum":"(333.1702, 2789.97)(334.1743, 1087.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tricin 7-neohesperidoside","Annotations":"Tricin 7-neohesperidoside [ C29 H34 O16, overall=50.57, db=50.57, Lipid ID=LMPK12110862, METLIN ID=49290 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tricin 7-neohesperidoside","Ionization mode":"+","Mass":"655.2064","Retention Time":"1.027","Score":"50.57","KEGG ID":"","MS1 Composite Spectrum":"(656.2136, 3415.25)(657.22, 1834.91)(658.2228, 1592.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O16","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110862"},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide","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","Ionization mode":"+","Mass":"215.1199","Retention Time":"6.244","Score":"43.77","KEGG ID":"C19556","MS1 Composite Spectrum":"(238.1089, 1958.08)(216.1278, 837.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(2-methyl-1-aziridinyl)phosphine oxide +6.058","Annotations":"Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=47.28, db=47.28, 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 +6.058","Ionization mode":"+","Mass":"215.1184","Retention Time":"6.058","Score":"47.28","KEGG ID":"C19556","MS1 Composite Spectrum":"(238.1077, 1736.51)(216.1255, 804.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N3 O P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Ile Arg","Annotations":"Trp Ile Arg [ C23 H35 N7 O4, overall=75.29, db=75.29, METLIN ID=17280 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Ile Arg","Ionization mode":"+","Mass":"490.3023","Retention Time":"3.977","Score":"75.29","KEGG ID":"","MS1 Composite Spectrum":"(491.3096, 5568.04)(492.3137, 1231.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H35 N7 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Pro","Annotations":"Trp Pro [ C16 H19 N3 O3, overall=46.30, db=46.30, METLIN ID=23980 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Pro","Ionization mode":"+","Mass":"301.1413","Retention Time":"8.384","Score":"46.3","KEGG ID":"","MS1 Composite Spectrum":"(302.1493, 1731.15)(603.2866, 885.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Ser","Annotations":"Trp Ser [ C14 H17 N3 O4, overall=74.28, db=74.28, METLIN ID=23683 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Ser","Ionization mode":"+","Mass":"308.15","Retention Time":"8.558","Score":"74.28","KEGG ID":"","MS1 Composite Spectrum":"(309.1572, 16780.37)(310.1573, 2397.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Thr Trp","Annotations":"Trp Thr Trp [ C26 H29 N5 O5, overall=61.34, db=61.34, METLIN ID=22414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Thr Trp","Ionization mode":"+","Mass":"491.2198","Retention Time":"6.056","Score":"61.34","KEGG ID":"","MS1 Composite Spectrum":"(492.227, 3878.66)(493.2301, 876.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H29 N5 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tumonoic Acid A","Annotations":"Tumonoic Acid A [ C19 H33 N O4, overall=39.17, db=39.17, METLIN ID=65396 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tumonoic Acid A","Ionization mode":"+","Mass":"339.2412","Retention Time":"1.111","Score":"39.17","KEGG ID":"","MS1 Composite Spectrum":"(340.2485, 2934.16)(341.242, 1098.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H33 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tussilagine +6.789","Annotations":"Tussilagine [ C10 H17 N O3, overall=62.16, db=62.16, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ]","CAS Number":"80151-77-5","ChEBI ID":"","Compound Name":"Tussilagine +6.789","Ionization mode":"+","Mass":"199.1212","Retention Time":"6.789","Score":"62.16","KEGG ID":"C10411","MS1 Composite Spectrum":"(200.1285, 2689.86)(201.132, 708.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tylosin","Annotations":"Tylosin [ C46 H77 N O17, overall=50.54, db=50.54, 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":"915.5149","Retention Time":"1.838","Score":"50.54","KEGG ID":"C01457","MS1 Composite Spectrum":"(916.5222, 1999.84)(917.5283, 1149.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H77 N O17","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000004"},{"Metabolite":"Tyr Leu +8.699","Annotations":"Tyr Leu [ C15 H22 N2 O4, overall=73.76, db=73.76, METLIN ID=24037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Leu +8.699","Ionization mode":"+","Mass":"294.158","Retention Time":"8.699","Score":"73.76","KEGG ID":"","MS1 Composite Spectrum":"(295.1652, 4486.51)(296.168, 1149.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Met Glu","Annotations":"Tyr Met Glu [ C19 H27 N3 O7 S, overall=64.20, db=64.20, METLIN ID=17013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Met Glu","Ionization mode":"+","Mass":"458.1825","Retention Time":"6.508","Score":"64.2","KEGG ID":"","MS1 Composite Spectrum":"(459.1897, 2507.55)(460.1948, 714.79)","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=50.76, db=50.76, METLIN ID=23970 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Phe","Ionization mode":"+","Mass":"328.1405","Retention Time":"2.926","Score":"50.76","KEGG ID":"","MS1 Composite Spectrum":"(329.1477, 2536.11)(330.1501, 926.61)(346.1749, 860.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr +3.579","Annotations":"Tyr Tyr [ C18 H20 N2 O5, overall=64.64, db=64.64, METLIN ID=23766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr +3.579","Ionization mode":"+","Mass":"344.1346","Retention Time":"3.579","Score":"64.64","KEGG ID":"","MS1 Composite Spectrum":"(345.1419, 3403.51)(346.147, 831.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Pro","Annotations":"Tyr Tyr Pro [ C23 H27 N3 O6, overall=44.38, db=44.38, METLIN ID=23115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Pro","Ionization mode":"+","Mass":"463.1753","Retention Time":"1.423","Score":"44.38","KEGG ID":"","MS1 Composite Spectrum":"(464.1825, 2146.11)(465.1844, 973.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"TyrMe-Nap-OH +1.041","Annotations":"TyrMe-Nap-OH [ C29 H26 N2 O7, overall=43.80, db=43.80, METLIN ID=65340 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TyrMe-Nap-OH +1.041","Ionization mode":"+","Mass":"531.2038","Retention Time":"1.041","Score":"43.8","KEGG ID":"","MS1 Composite Spectrum":"(532.2111, 2103.16)(533.2146, 1088.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H26 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ursiniolide A","Annotations":"Ursiniolide A [ C22 H28 O7, overall=72.68, db=72.68, CAS ID=52677-96-0, KEGG ID=C09572, METLIN ID=67814 ]","CAS Number":"52677-96-0","ChEBI ID":"","Compound Name":"Ursiniolide A","Ionization mode":"+","Mass":"421.2103","Retention Time":"4.56","Score":"72.68","KEGG ID":"C09572","MS1 Composite Spectrum":"(422.2176, 2276.64)(423.2236, 639.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Arg Pro","Annotations":"Val Arg Pro [ C16 H30 N6 O4, overall=36.70, db=36.70, METLIN ID=23376 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg Pro","Ionization mode":"+","Mass":"370.2314","Retention Time":"1.049","Score":"36.7","KEGG ID":"","MS1 Composite Spectrum":"(371.2398, 1365.07)(388.2646, 2893.91)","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=38.04, db=38.04, METLIN ID=21645 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg Tyr","Ionization mode":"+","Mass":"436.2459","Retention Time":"1.35","Score":"38.04","KEGG ID":"","MS1 Composite Spectrum":"(437.2528, 1292.53)(454.2805, 1093.78)(455.2937, 452.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Arg Val +1.394","Annotations":"Val Arg Val [ C16 H32 N6 O4, overall=48.76, db=48.76, METLIN ID=20255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Arg Val +1.394","Ionization mode":"+","Mass":"389.2775","Retention Time":"1.394","Score":"48.76","KEGG ID":"","MS1 Composite Spectrum":"(390.2847, 4194.01)(391.2845, 2314.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asp Trp","Annotations":"Val Asp Trp [ C20 H26 N4 O6, overall=38.66, db=38.66, METLIN ID=23096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asp Trp","Ionization mode":"+","Mass":"435.2155","Retention Time":"5.668","Score":"38.66","KEGG ID":"","MS1 Composite Spectrum":"(436.2228, 2318.65)(437.2252, 972.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Ile +7.318","Annotations":"Val Ile [ C11 H22 N2 O3, overall=48.16, db=48.16, METLIN ID=23923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Ile +7.318","Ionization mode":"+","Mass":"230.1632","Retention Time":"7.318","Score":"48.16","KEGG ID":"","MS1 Composite Spectrum":"(231.1705, 1911.87)(232.1695, 651.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu +6.825","Annotations":"Val Leu [ C11 H22 N2 O3, overall=51.41, db=51.41, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu +6.825","Ionization mode":"+","Mass":"252.1451","Retention Time":"6.825","Score":"51.41","KEGG ID":"","MS1 Composite Spectrum":"(253.1524, 1529.94)(254.1528, 588.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Tyr Phe","Annotations":"Val Tyr Phe [ C23 H29 N3 O5, overall=43.43, db=43.43, METLIN ID=21013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Tyr Phe","Ionization mode":"+","Mass":"449.1966","Retention Time":"1.067","Score":"43.43","KEGG ID":"","MS1 Composite Spectrum":"(450.2039, 1661.41)(451.2103, 703.26)(452.2016, 888.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val +8.186","Annotations":"Val Val [ C10 H20 N2 O3, overall=57.47, db=57.47, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val +8.186","Ionization mode":"+","Mass":"216.1475","Retention Time":"8.186","Score":"57.47","KEGG ID":"","MS1 Composite Spectrum":"(217.1548, 4746.66)(218.1589, 614.96)(219.1479, 722.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valdecoxib","Annotations":"Valdecoxib [ C16 H14 N2 O3 S, overall=63.27, db=63.27, CAS ID=181695-72-7, METLIN ID=43886 ]","CAS Number":"181695-72-7","ChEBI ID":"","Compound Name":"Valdecoxib","Ionization mode":"+","Mass":"331.0997","Retention Time":"1.966","Score":"63.27","KEGG ID":"","MS1 Composite Spectrum":"(332.107, 2142.82)(333.1092, 655.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valeroidine","Annotations":"Valeroidine [ C13 H23 N O3, overall=72.59, db=72.59, CAS ID=490-96-0, KEGG ID=C10869, METLIN ID=68643 ]","CAS Number":"490-96-0","ChEBI ID":"","Compound Name":"Valeroidine","Ionization mode":"+","Mass":"241.1679","Retention Time":"6.377","Score":"72.59","KEGG ID":"C10869","MS1 Composite Spectrum":"(242.1752, 2724.45)(243.1802, 583.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valproic acid glucuronide","Annotations":"Valproic acid glucuronide [ C14 H24 O8, overall=46.62, db=46.62, 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":"320.1494","Retention Time":"3.225","Score":"46.62","KEGG ID":"C03033","MS1 Composite Spectrum":"(321.1567, 2225.12)(322.1575, 872.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O8","Frequency":"1","HMP ID":"HMDB00901","LMP ID":""},{"Metabolite":"Vinyl-L-NIO","Annotations":"Vinyl-L-NIO [ C9 H17 N3 O2, overall=34.48, db=34.48, CAS ID=728944-69-2, METLIN ID=62972 ]","CAS Number":"728944-69-2","ChEBI ID":"","Compound Name":"Vinyl-L-NIO","Ionization mode":"+","Mass":"199.1302","Retention Time":"3.644","Score":"34.48","KEGG ID":"","MS1 Composite Spectrum":"(200.1375, 2458.64)(201.1382, 744.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"VPGPR Enterostatin +7.764","Annotations":"VPGPR Enterostatin [ C23 H40 N8 O6, overall=54.82, db=54.82, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ]","CAS Number":"144964-56-7","ChEBI ID":"","Compound Name":"VPGPR Enterostatin +7.764","Ionization mode":"+","Mass":"541.3302","Retention Time":"7.764","Score":"54.82","KEGG ID":"","MS1 Composite Spectrum":"(542.3375, 7440.73)(543.3414, 1413.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 N8 O6","Frequency":"1","HMP ID":"HMDB03577","LMP ID":""},{"Metabolite":"V-PYRRO/NO +4.102","Annotations":"V-PYRRO/NO [ C6 H11 N3 O2, overall=83.31, db=83.31, CAS ID=179344-98-0, METLIN ID=62984 ]","CAS Number":"179344-98-0","ChEBI ID":"","Compound Name":"V-PYRRO/NO +4.102","Ionization mode":"+","Mass":"157.0853","Retention Time":"4.102","Score":"83.31","KEGG ID":"","MS1 Composite Spectrum":"(158.0925, 18923.52)(159.0949, 2174.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Xestoaminol C +4.357","Annotations":"Xestoaminol C [ C14 H31 N O, overall=80.49, db=80.49, Lipid ID=LMSP01080033, METLIN ID=53933 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Xestoaminol C +4.357","Ionization mode":"+","Mass":"229.2407","Retention Time":"4.357","Score":"80.49","KEGG ID":"","MS1 Composite Spectrum":"(230.248, 5108.98)(231.252, 1056.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 N O","Frequency":"1","HMP ID":"","LMP ID":"LMSP01080033"},{"Metabolite":"Zalcitabine +1.729","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=52.92, db=52.92, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine +1.729","Ionization mode":"+","Mass":"211.0965","Retention Time":"1.729","Score":"52.92","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1038, 4512.06)(213.1028, 1246.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zalcitabine +3.995","Annotations":"Zalcitabine [ C9 H13 N3 O3, overall=56.72, db=56.72, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ]","CAS Number":"7481-89-2","ChEBI ID":"","Compound Name":"Zalcitabine +3.995","Ionization mode":"+","Mass":"211.0966","Retention Time":"3.995","Score":"56.72","KEGG ID":"C07207","MS1 Composite Spectrum":"(212.1038, 2737.43)(213.1064, 1255.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zaprinast","Annotations":"Zaprinast [ C13 H13 N5 O2, overall=60.80, db=60.80, CAS ID=37762-06-4, METLIN ID=44292 ]","CAS Number":"37762-06-4","ChEBI ID":"","Compound Name":"Zaprinast","Ionization mode":"+","Mass":"271.1064","Retention Time":"1.92","Score":"60.8","KEGG ID":"","MS1 Composite Spectrum":"(272.1137, 3633.97)(273.1223, 926.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zaprinast +6.875","Annotations":"Zaprinast [ C13 H13 N5 O2, overall=70.34, db=70.34, CAS ID=37762-06-4, METLIN ID=44292 ]","CAS Number":"37762-06-4","ChEBI ID":"","Compound Name":"Zaprinast +6.875","Ionization mode":"+","Mass":"271.1061","Retention Time":"6.875","Score":"70.34","KEGG ID":"","MS1 Composite Spectrum":"(272.1134, 3588.49)(273.1171, 894.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Z-Gly-Pro-Leu-Gly-Pro","Annotations":"Z-Gly-Pro-Leu-Gly-Pro [ C28 H39 N5 O8, overall=58.02, db=58.02, CAS ID=2646-61-9, KEGG ID=C03183, METLIN ID=65925 ]","CAS Number":"2646-61-9","ChEBI ID":"","Compound Name":"Z-Gly-Pro-Leu-Gly-Pro","Ionization mode":"+","Mass":"590.3038","Retention Time":"2.772","Score":"58.02","KEGG ID":"C03183","MS1 Composite Spectrum":"(591.311, 1895.8)(592.3157, 827.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H39 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zinnolide","Annotations":"Zinnolide [ C15 H18 O5, overall=53.47, db=53.47, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ]","CAS Number":"99257-12-2","ChEBI ID":"","Compound Name":"Zinnolide","Ionization mode":"+","Mass":"295.143","Retention Time":"1.53","Score":"53.47","KEGG ID":"C09983","MS1 Composite Spectrum":"(296.1503, 2160.11)(297.1492, 733.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zizyphine A","Annotations":"Zizyphine A [ C33 H49 N5 O6, overall=69.56, db=69.56, CAS ID=51059-42-8, KEGG ID=C10015, METLIN ID=68094 ]","CAS Number":"51059-42-8","ChEBI ID":"","Compound Name":"Zizyphine A","Ionization mode":"+","Mass":"611.3673","Retention Time":"1.838","Score":"69.56","KEGG ID":"C10015","MS1 Composite Spectrum":"(612.3746, 1704.89)(613.3774, 728.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H49 N5 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zolpidem Metabolite I","Annotations":"Zolpidem Metabolite I [ C19 H19 N3 O3, overall=71.97, db=71.97, CAS ID=109461-65-6, METLIN ID=3072 ]","CAS Number":"109461-65-6","ChEBI ID":"","Compound Name":"Zolpidem Metabolite I","Ionization mode":"+","Mass":"359.1264","Retention Time":"6.06","Score":"71.97","KEGG ID":"","MS1 Composite Spectrum":"(360.1337, 2456.59)(361.1325, 598.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""}]
}

}