{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002094","ANALYSIS_ID":"AN003422","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":"NEGATIVE","MS_COMMENTS":"None"},

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

"Data":[{"Metabolite":"1176.783@0.99987495","ms5520-3":"44467","ms5520-4":"59488","ms5520-5":"91094","ms5520-7":"37449","ms5520-9":"37185","ms5520-11":"55150","ms5520-13":"59875"},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.0990937","ms5520-3":"96665","ms5520-4":"95773","ms5520-5":"103226","ms5520-7":"106989","ms5520-9":"125274","ms5520-11":"110202","ms5520-13":"116327"},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane","ms5520-3":"199129","ms5520-4":"188032","ms5520-5":"184133","ms5520-7":"195439","ms5520-9":"194163","ms5520-11":"218181","ms5520-13":"192409"},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid","ms5520-3":"250281","ms5520-4":"136785","ms5520-5":"45485","ms5520-7":"77089","ms5520-9":"979476","ms5520-11":"103821","ms5520-13":"379043"},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.3375001","ms5520-3":"833127","ms5520-4":"680307","ms5520-5":"239708","ms5520-7":"742214","ms5520-9":"4702210","ms5520-11":"546506","ms5520-13":"1964785"},{"Metabolite":"4-Hydroxyethinylestradiol","ms5520-3":"126726","ms5520-4":"126578","ms5520-5":"149834","ms5520-7":"130320","ms5520-9":"146682","ms5520-11":"142756","ms5520-13":"149891"},{"Metabolite":"4-Hydroxyethinylestradiol -2.099","ms5520-3":"173169","ms5520-4":"150764","ms5520-5":"163247","ms5520-7":"170463","ms5520-9":"193741","ms5520-11":"175573","ms5520-13":"157167"},{"Metabolite":"4-Phosphopantothenoylcysteine","ms5520-3":"13489","ms5520-4":"11606","ms5520-5":"12924","ms5520-7":"12943","ms5520-9":"13640","ms5520-11":"15143","ms5520-13":"14091"},{"Metabolite":"6-(Isopropylthio)purine","ms5520-3":"45457","ms5520-4":"77809","ms5520-5":"70314","ms5520-7":"73889","ms5520-9":"66771","ms5520-11":"38700","ms5520-13":"67144"},{"Metabolite":"6,8-Dihydroxypurine","ms5520-3":"135405","ms5520-4":"435055","ms5520-5":"159079","ms5520-7":"76634","ms5520-9":"186606","ms5520-11":"336094","ms5520-13":"346756"},{"Metabolite":"Aclacinomycin S","ms5520-3":"28085","ms5520-4":"40572","ms5520-5":"43941","ms5520-7":"34315","ms5520-9":"35169","ms5520-11":"45310","ms5520-13":"38440"},{"Metabolite":"Arabinosylhypoxanthine -3.0118744","ms5520-3":"63643","ms5520-4":"42685","ms5520-5":"163465","ms5520-7":"60263","ms5520-9":"291756","ms5520-11":"52443","ms5520-13":"232680"},{"Metabolite":"C10 H2 N4 O11 S","ms5520-3":"103954","ms5520-4":"106147","ms5520-5":"98090","ms5520-7":"111037","ms5520-9":"122508","ms5520-11":"113380","ms5520-13":"125700"},{"Metabolite":"C17 H2 O3 S5","ms5520-3":"20826","ms5520-4":"15602","ms5520-5":"16492","ms5520-7":"15327","ms5520-9":"14348","ms5520-11":"16000","ms5520-13":"17332"},{"Metabolite":"C18 H16 N O4 S2","ms5520-3":"73572","ms5520-4":"114854","ms5520-5":"118794","ms5520-7":"119165","ms5520-9":"131897","ms5520-11":"86633","ms5520-13":"127791"},{"Metabolite":"C21 H43 Cl O4","ms5520-3":"79954","ms5520-4":"77483","ms5520-5":"97609","ms5520-7":"77679","ms5520-9":"82967","ms5520-11":"82012","ms5520-13":"73998"},{"Metabolite":"C22 H23 Cl O3","ms5520-3":"16611","ms5520-4":"17854","ms5520-5":"13485","ms5520-7":"16430","ms5520-9":"16339","ms5520-11":"21180","ms5520-13":"17688"},{"Metabolite":"C23 H47 Cl O3 S","ms5520-3":"22961","ms5520-4":"19940","ms5520-5":"23274","ms5520-7":"17334","ms5520-9":"19138","ms5520-11":"23802","ms5520-13":"20946"},{"Metabolite":"C23 H5 Cl N3","ms5520-3":"18330","ms5520-4":"24446","ms5520-5":"29198","ms5520-7":"28406","ms5520-9":"27199","ms5520-11":"25708","ms5520-13":"29548"},{"Metabolite":"C25 H35 Cl N17 O4","ms5520-3":"57029","ms5520-4":"72674","ms5520-5":"96861","ms5520-7":"64761","ms5520-9":"65109","ms5520-11":"90829","ms5520-13":"82289"},{"Metabolite":"C28 H31 Cl2 N O2","ms5520-3":"69596","ms5520-4":"43226","ms5520-5":"50257","ms5520-7":"72241","ms5520-9":"76178","ms5520-11":"68611","ms5520-13":"96014"},{"Metabolite":"C28 H38 N14 O7","ms5520-3":"133529","ms5520-4":"157363","ms5520-5":"173149","ms5520-7":"142292","ms5520-9":"130130","ms5520-11":"148896","ms5520-13":"161532"},{"Metabolite":"C29 H40 S3","ms5520-3":"45677","ms5520-4":"33948","ms5520-5":"44241","ms5520-7":"28629","ms5520-9":"27753","ms5520-11":"28427","ms5520-13":"28763"},{"Metabolite":"C3 H N O S3","ms5520-3":"62352","ms5520-4":"74829","ms5520-5":"57583","ms5520-7":"66201","ms5520-9":"44003","ms5520-11":"14855","ms5520-13":"41904"},{"Metabolite":"C32 H20 N6 O29 S","ms5520-3":"20776","ms5520-4":"21373","ms5520-5":"20651","ms5520-7":"27817","ms5520-9":"27602","ms5520-11":"19132","ms5520-13":"48067"},{"Metabolite":"C33 H44 Cl2 N O12","ms5520-3":"29535","ms5520-4":"43155","ms5520-5":"49413","ms5520-7":"34730","ms5520-9":"31568","ms5520-11":"44524","ms5520-13":"39116"},{"Metabolite":"C34 H31 N2 O2","ms5520-3":"30860","ms5520-4":"30504","ms5520-5":"41180","ms5520-7":"30032","ms5520-9":"31251","ms5520-11":"36956","ms5520-13":"34808"},{"Metabolite":"C4 H2 N4 O3 S3","ms5520-3":"61952","ms5520-4":"67533","ms5520-5":"63790","ms5520-7":"75735","ms5520-9":"73822","ms5520-11":"45868","ms5520-13":"73774"},{"Metabolite":"C6 H2 N O9 S","ms5520-3":"26997","ms5520-4":"31154","ms5520-5":"26740","ms5520-7":"34359","ms5520-9":"34407","ms5520-11":"19475","ms5520-13":"32839"},{"Metabolite":"C8 H16 O S3","ms5520-3":"61616","ms5520-4":"115934","ms5520-5":"106042","ms5520-7":"98532","ms5520-9":"84201","ms5520-11":"62339","ms5520-13":"95434"},{"Metabolite":"C8 H16 O S3 -1.0939063","ms5520-3":"87371","ms5520-4":"170642","ms5520-5":"138241","ms5520-7":"85017","ms5520-9":"144027","ms5520-11":"103513","ms5520-13":"157881"},{"Metabolite":"C9 H20 O S3","ms5520-3":"32710","ms5520-4":"52940","ms5520-5":"47837","ms5520-7":"71751","ms5520-9":"58339","ms5520-11":"38613","ms5520-13":"53369"},{"Metabolite":"Caohuoside D","ms5520-3":"15763","ms5520-4":"9958","ms5520-5":"15238","ms5520-7":"6988","ms5520-9":"9449","ms5520-11":"10195","ms5520-13":"9865"},{"Metabolite":"CAY10594","ms5520-3":"55941","ms5520-4":"49273","ms5520-5":"10638","ms5520-7":"19080","ms5520-9":"53248","ms5520-11":"19039","ms5520-13":"68826"},{"Metabolite":"cholesterol sulfate","ms5520-3":"100560","ms5520-4":"47236","ms5520-5":"75478","ms5520-7":"143828","ms5520-9":"203808","ms5520-11":"38277","ms5520-13":"256559"},{"Metabolite":"DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)","ms5520-3":"27004","ms5520-4":"29150","ms5520-5":"32889","ms5520-7":"29008","ms5520-9":"31265","ms5520-11":"29646","ms5520-13":"26783"},{"Metabolite":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0)","ms5520-3":"112902","ms5520-4":"116514","ms5520-5":"148079","ms5520-7":"111991","ms5520-9":"125783","ms5520-11":"120787","ms5520-13":"111572"},{"Metabolite":"Lauryl hydrogen sulfate","ms5520-3":"27508","ms5520-4":"45982","ms5520-5":"29924","ms5520-7":"15933","ms5520-9":"29763","ms5520-11":"99371","ms5520-13":"31104"},{"Metabolite":"Malyngamide T","ms5520-3":"18310","ms5520-4":"15525","ms5520-5":"16989","ms5520-7":"13072","ms5520-9":"14854","ms5520-11":"16241","ms5520-13":"13528"},{"Metabolite":"meso-Tartaric acid","ms5520-3":"8834","ms5520-4":"22664","ms5520-5":"18135","ms5520-7":"25846","ms5520-9":"25950","ms5520-11":"12855","ms5520-13":"30008"},{"Metabolite":"MG(0:0/18:0/0:0)","ms5520-3":"98744","ms5520-4":"85990","ms5520-5":"97211","ms5520-7":"96150","ms5520-9":"99801","ms5520-11":"72716","ms5520-13":"75215"},{"Metabolite":"Neosakuranin","ms5520-3":"26859","ms5520-4":"24042","ms5520-5":"25142","ms5520-7":"25222","ms5520-9":"32538","ms5520-11":"25603","ms5520-13":"23775"},{"Metabolite":"Nonate","ms5520-3":"27968","ms5520-4":"43040","ms5520-5":"30396","ms5520-7":"19964","ms5520-9":"21753","ms5520-11":"81052","ms5520-13":"37448"},{"Metabolite":"Phoxim -1.1015","ms5520-3":"56866","ms5520-4":"66133","ms5520-5":"98338","ms5520-7":"82387","ms5520-9":"70470","ms5520-11":"43604","ms5520-13":"70656"},{"Metabolite":"Phytuberin","ms5520-3":"30407","ms5520-4":"25592","ms5520-5":"37038","ms5520-7":"22267","ms5520-9":"45978","ms5520-11":"67913","ms5520-13":"35923"},{"Metabolite":"PI(22:0/18:3(9Z,12Z,15Z))","ms5520-3":"14205","ms5520-4":"19762","ms5520-5":"27595","ms5520-7":"12145","ms5520-9":"13496","ms5520-11":"17453","ms5520-13":"20567"},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -2.0986874","ms5520-3":"166693","ms5520-4":"162116","ms5520-5":"138122","ms5520-7":"137560","ms5520-9":"173687","ms5520-11":"160480","ms5520-13":"171787"},{"Metabolite":"Pseudouridine","ms5520-3":"33789","ms5520-4":"36036","ms5520-5":"58930","ms5520-7":"22875","ms5520-9":"176120","ms5520-11":"86207","ms5520-13":"293623"},{"Metabolite":"Rishitin","ms5520-3":"12657","ms5520-4":"8877","ms5520-5":"10978","ms5520-7":"10313","ms5520-9":"13752","ms5520-11":"24707","ms5520-13":"14247"},{"Metabolite":"Sulfaphenazole","ms5520-3":"24697","ms5520-4":"40347","ms5520-5":"40565","ms5520-7":"44598","ms5520-9":"34951","ms5520-11":"24280","ms5520-13":"34843"},{"Metabolite":"XAV939","ms5520-3":"11717","ms5520-4":"16280","ms5520-5":"21608","ms5520-7":"21716","ms5520-9":"19265","ms5520-11":"11899","ms5520-13":"18842"},{"Metabolite":"173.8501@2.3866448","ms5520-3":"1","ms5520-4":"42515","ms5520-5":"40474","ms5520-7":"60294","ms5520-9":"48193","ms5520-11":"63216","ms5520-13":"45805"},{"Metabolite":"179.8517@1.0234195","ms5520-3":"67690","ms5520-4":"59709","ms5520-5":"64405","ms5520-7":"59537","ms5520-9":"48699","ms5520-11":"40767","ms5520-13":"38117"},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.4069998","ms5520-3":"188137","ms5520-4":"165664","ms5520-5":"141018","ms5520-7":"135709","ms5520-9":"1","ms5520-11":"371700","ms5520-13":"187254"},{"Metabolite":"2,6-Dichloro-para-phenylenediamine","ms5520-3":"120476","ms5520-4":"112008","ms5520-5":"111516","ms5520-7":"110887","ms5520-9":"109948","ms5520-11":"112678","ms5520-13":"132809"},{"Metabolite":"2-oxo-octadecanoic acid","ms5520-3":"16828","ms5520-4":"18562","ms5520-5":"21417","ms5520-7":"41559","ms5520-9":"30703","ms5520-11":"14187","ms5520-13":"24591"},{"Metabolite":"allopurinol","ms5520-3":"43699","ms5520-4":"139422","ms5520-5":"121260","ms5520-7":"60898","ms5520-9":"162036","ms5520-11":"103822","ms5520-13":"120255"},{"Metabolite":"C15 H2 O17 -5.6961946","ms5520-3":"85451","ms5520-4":"84147","ms5520-5":"85835","ms5520-7":"85097","ms5520-9":"108895","ms5520-11":"89684","ms5520-13":"86256"},{"Metabolite":"C18 H2 O19","ms5520-3":"83765","ms5520-4":"88813","ms5520-5":"81326","ms5520-7":"67504","ms5520-9":"91099","ms5520-11":"94760","ms5520-13":"24770"},{"Metabolite":"C32 H31 Cl2 N3 O2 S2","ms5520-3":"31064","ms5520-4":"26581","ms5520-5":"28497","ms5520-7":"1","ms5520-9":"35825","ms5520-11":"44940","ms5520-13":"49332"},{"Metabolite":"C5 H O6 S","ms5520-3":"18809","ms5520-4":"29988","ms5520-5":"20501","ms5520-7":"30957","ms5520-9":"22661","ms5520-11":"1","ms5520-13":"27124"},{"Metabolite":"C8 H10 N7 O2 S2","ms5520-3":"25386","ms5520-4":"61118","ms5520-5":"44855","ms5520-7":"38251","ms5520-9":"84122","ms5520-11":"30847","ms5520-13":"27710"},{"Metabolite":"C9 H N O2","ms5520-3":"90814","ms5520-4":"88679","ms5520-5":"86769","ms5520-7":"88776","ms5520-9":"89671","ms5520-11":"100699","ms5520-13":"146838"},{"Metabolite":"C9 H2 N2 O5 S","ms5520-3":"154293","ms5520-4":"158241","ms5520-5":"165820","ms5520-7":"160953","ms5520-9":"166075","ms5520-11":"180973","ms5520-13":"170628"},{"Metabolite":"DL-8-hydroxy stearic acid","ms5520-3":"70629","ms5520-4":"39352","ms5520-5":"43079","ms5520-7":"92539","ms5520-9":"112900","ms5520-11":"59440","ms5520-13":"61537"},{"Metabolite":"Doisynoestrol","ms5520-3":"43508","ms5520-4":"40551","ms5520-5":"52974","ms5520-7":"41382","ms5520-9":"41735","ms5520-11":"45236","ms5520-13":"44765"},{"Metabolite":"Fluvoxamine","ms5520-3":"108369","ms5520-4":"22740","ms5520-5":"57342","ms5520-7":"49547","ms5520-9":"44284","ms5520-11":"17256","ms5520-13":"587561"},{"Metabolite":"Pantothenic Acid","ms5520-3":"409316","ms5520-4":"113450","ms5520-5":"1","ms5520-7":"226443","ms5520-9":"169441","ms5520-11":"248126","ms5520-13":"481533"},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione","ms5520-3":"110084","ms5520-4":"1","ms5520-5":"172279","ms5520-7":"146349","ms5520-9":"157192","ms5520-11":"147253","ms5520-13":"174651"},{"Metabolite":"Ptilosteroid B","ms5520-3":"20066","ms5520-4":"12578","ms5520-5":"17989","ms5520-7":"9368","ms5520-9":"12341","ms5520-11":"1","ms5520-13":"10658"},{"Metabolite":"Sulfaphenazole -1.0698388","ms5520-3":"21466","ms5520-4":"38132","ms5520-5":"27857","ms5520-7":"30276","ms5520-9":"32447","ms5520-11":"24219","ms5520-13":"33559"},{"Metabolite":"11-lauroleic acid","ms5520-3":"23526","ms5520-4":"19406","ms5520-5":"25826","ms5520-7":"48044","ms5520-9":"32957","ms5520-11":"12134","ms5520-13":"49330"},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone","ms5520-3":"1","ms5520-4":"79047","ms5520-5":"91756","ms5520-7":"86050","ms5520-9":"108019","ms5520-11":"101989","ms5520-13":"88268"},{"Metabolite":"3,7,12-Trioxochola-1,4-dien-24-oic Acid","ms5520-3":"106012","ms5520-4":"87155","ms5520-5":"99533","ms5520-7":"63715","ms5520-9":"60149","ms5520-11":"75053","ms5520-13":"53141"},{"Metabolite":"Acetylenedicarboxylate","ms5520-3":"224677","ms5520-4":"223045","ms5520-5":"230573","ms5520-7":"236724","ms5520-9":"228818","ms5520-11":"208182","ms5520-13":"184250"},{"Metabolite":"C13 H O5 S2","ms5520-3":"20860","ms5520-4":"18607","ms5520-5":"16347","ms5520-7":"20842","ms5520-9":"17392","ms5520-11":"1","ms5520-13":"19986"},{"Metabolite":"C27 H23 N4 S3","ms5520-3":"10489","ms5520-4":"10665","ms5520-5":"10343","ms5520-7":"12053","ms5520-9":"1","ms5520-11":"16011","ms5520-13":"11221"},{"Metabolite":"C28 H38 N4 S","ms5520-3":"16697","ms5520-4":"32655","ms5520-5":"38867","ms5520-7":"1","ms5520-9":"31688","ms5520-11":"35823","ms5520-13":"32243"},{"Metabolite":"C6 H10 N4 O3","ms5520-3":"79156","ms5520-4":"188142","ms5520-5":"17022","ms5520-7":"10864","ms5520-9":"59355","ms5520-11":"23070","ms5520-13":"30335"},{"Metabolite":"Doisynoestrol -2.0982997","ms5520-3":"44833","ms5520-4":"38804","ms5520-5":"41073","ms5520-7":"52316","ms5520-9":"1","ms5520-11":"44595","ms5520-13":"44047"},{"Metabolite":"N-methylundec-10-enamide","ms5520-3":"14350","ms5520-4":"20856","ms5520-5":"6468","ms5520-7":"14253","ms5520-9":"26556","ms5520-11":"14834","ms5520-13":"16186"},{"Metabolite":"Phytuberin -1.1075332","ms5520-3":"36629","ms5520-4":"31477","ms5520-5":"37598","ms5520-7":"29547","ms5520-9":"36322","ms5520-11":"34282","ms5520-13":"37465"},{"Metabolite":"Ribonic acid","ms5520-3":"1","ms5520-4":"81943","ms5520-5":"47557","ms5520-7":"87658","ms5520-9":"76109","ms5520-11":"53818","ms5520-13":"34444"},{"Metabolite":"Thiodiacetic acid sulfoxide","ms5520-3":"30567","ms5520-4":"40177","ms5520-5":"37875","ms5520-7":"108914","ms5520-9":"226645","ms5520-11":"33586","ms5520-13":"207324"},{"Metabolite":"Thonningianin B","ms5520-3":"6403","ms5520-4":"6482","ms5520-5":"7245","ms5520-7":"6073","ms5520-9":"5939","ms5520-11":"7393","ms5520-13":"7301"},{"Metabolite":"Tropolone","ms5520-3":"59096","ms5520-4":"59677","ms5520-5":"47518","ms5520-7":"64403","ms5520-9":"54737","ms5520-11":"49561","ms5520-13":"64003"},{"Metabolite":"1133.804@5.6923113","ms5520-3":"1","ms5520-4":"23594","ms5520-5":"13415","ms5520-7":"20290","ms5520-9":"41389","ms5520-11":"30241","ms5520-13":"13707"},{"Metabolite":"1201.7913@5.6953793","ms5520-3":"19990","ms5520-4":"20933","ms5520-5":"38501","ms5520-7":"25785","ms5520-9":"37745","ms5520-11":"23694","ms5520-13":"25757"},{"Metabolite":"135.9019@0.91689664","ms5520-3":"161143","ms5520-4":"159099","ms5520-5":"135767","ms5520-7":"130874","ms5520-9":"130998","ms5520-11":"1","ms5520-13":"107371"},{"Metabolite":"C38 H81 N4 O3","ms5520-3":"36782","ms5520-4":"39506","ms5520-5":"36490","ms5520-7":"39089","ms5520-9":"39638","ms5520-11":"37120","ms5520-13":"31230"},{"Metabolite":"Leu Tyr Trp","ms5520-3":"8786","ms5520-4":"10030","ms5520-5":"15000","ms5520-7":"8215","ms5520-9":"11647","ms5520-11":"10054","ms5520-13":"10275"},{"Metabolite":"Phe Tyr Ile","ms5520-3":"40372","ms5520-4":"7910","ms5520-5":"9285","ms5520-7":"1","ms5520-9":"6132","ms5520-11":"7882","ms5520-13":"6930"},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid","ms5520-3":"12361","ms5520-4":"1","ms5520-5":"14767","ms5520-7":"11306","ms5520-9":"10943","ms5520-11":"16118","ms5520-13":"17519"},{"Metabolite":"90.9771@2.1780713","ms5520-3":"13417","ms5520-4":"20644","ms5520-5":"14568","ms5520-7":"12873","ms5520-9":"1","ms5520-11":"21560","ms5520-13":"17216"},{"Metabolite":"C15 H26 Cl2 N2 S4","ms5520-3":"7212","ms5520-4":"1","ms5520-5":"20936","ms5520-7":"12598","ms5520-9":"12371","ms5520-11":"7950","ms5520-13":"22378"},{"Metabolite":"C23 H4 N O25 S","ms5520-3":"17246","ms5520-4":"46059","ms5520-5":"45609","ms5520-7":"20291","ms5520-9":"1","ms5520-11":"47001","ms5520-13":"51506"},{"Metabolite":"C4 H4 O S4","ms5520-3":"15691","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12044","ms5520-11":"10825","ms5520-13":"1"},{"Metabolite":"C9 H13 N6 O2","ms5520-3":"11619","ms5520-4":"13744","ms5520-5":"13446","ms5520-7":"10247","ms5520-9":"13804","ms5520-11":"1","ms5520-13":"13032"},{"Metabolite":"Cyclocreatine","ms5520-3":"69264","ms5520-4":"166148","ms5520-5":"9874","ms5520-7":"1","ms5520-9":"42690","ms5520-11":"40030","ms5520-13":"34462"},{"Metabolite":"Dinoterb","ms5520-3":"53175","ms5520-4":"6978","ms5520-5":"111850","ms5520-7":"1","ms5520-9":"118427","ms5520-11":"1296541","ms5520-13":"141529"},{"Metabolite":"Doisynoestrol -2.4055","ms5520-3":"49790","ms5520-4":"46538","ms5520-5":"40181","ms5520-7":"44446","ms5520-9":"56445","ms5520-11":"50216","ms5520-13":"58902"},{"Metabolite":"Phoxim","ms5520-3":"10007","ms5520-4":"11205","ms5520-5":"13880","ms5520-7":"10869","ms5520-9":"1","ms5520-11":"10326","ms5520-13":"1"},{"Metabolite":"Thiobenzamide S,S-dioxide","ms5520-3":"36312","ms5520-4":"381227","ms5520-5":"28981","ms5520-7":"84610","ms5520-9":"32704","ms5520-11":"8077","ms5520-13":"14613"},{"Metabolite":"?,?-Trehalose -6.0528526","ms5520-3":"13247","ms5520-4":"15211","ms5520-5":"15826","ms5520-7":"40979","ms5520-9":"13930","ms5520-11":"7282","ms5520-13":"20093"},{"Metabolite":"1031.8228@5.70126","ms5520-3":"29765","ms5520-4":"13414","ms5520-5":"15290","ms5520-7":"12022","ms5520-9":"1","ms5520-11":"18209","ms5520-13":"1"},{"Metabolite":"1065.8167@5.700629","ms5520-3":"18294","ms5520-4":"35351","ms5520-5":"26907","ms5520-7":"1","ms5520-9":"1","ms5520-11":"35199","ms5520-13":"29687"},{"Metabolite":"1269.7792@5.691889","ms5520-3":"30984","ms5520-4":"1","ms5520-5":"13623","ms5520-7":"18905","ms5520-9":"13312","ms5520-11":"11816","ms5520-13":"20970"},{"Metabolite":"154.876@2.0932224","ms5520-3":"153160","ms5520-4":"1","ms5520-5":"104102","ms5520-7":"162682","ms5520-9":"1","ms5520-11":"139280","ms5520-13":"159483"},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid","ms5520-3":"1","ms5520-4":"18266","ms5520-5":"1","ms5520-7":"8730","ms5520-9":"35493","ms5520-11":"12893","ms5520-13":"17727"},{"Metabolite":"4-Amino-7-chloroquinoline","ms5520-3":"27764","ms5520-4":"1","ms5520-5":"42462","ms5520-7":"52408","ms5520-9":"44789","ms5520-11":"29678","ms5520-13":"36601"},{"Metabolite":"Aziridyl benzoquinone","ms5520-3":"13804","ms5520-4":"16007","ms5520-5":"13196","ms5520-7":"17167","ms5520-9":"1","ms5520-11":"14985","ms5520-13":"1"},{"Metabolite":"Bromophos-ethyl","ms5520-3":"21970","ms5520-4":"33638","ms5520-5":"22100","ms5520-7":"25174","ms5520-9":"20098","ms5520-11":"20046","ms5520-13":"29387"},{"Metabolite":"C11 H2 Cl3 O8 S3","ms5520-3":"1","ms5520-4":"5082","ms5520-5":"8075","ms5520-7":"1","ms5520-9":"6279","ms5520-11":"8787","ms5520-13":"9983"},{"Metabolite":"C14 H13 N4","ms5520-3":"9950","ms5520-4":"8273","ms5520-5":"12171","ms5520-7":"12410","ms5520-9":"15937","ms5520-11":"21763","ms5520-13":"12810"},{"Metabolite":"C27 H2 N4 O28 S","ms5520-3":"31698","ms5520-4":"18014","ms5520-5":"24419","ms5520-7":"1","ms5520-9":"50884","ms5520-11":"18721","ms5520-13":"22562"},{"Metabolite":"C28 H25 N4 S3","ms5520-3":"17127","ms5520-4":"1","ms5520-5":"19491","ms5520-7":"15414","ms5520-9":"15782","ms5520-11":"23185","ms5520-13":"20284"},{"Metabolite":"C28 H8 N3 O28 S3","ms5520-3":"28903","ms5520-4":"21200","ms5520-5":"31577","ms5520-7":"25665","ms5520-9":"27992","ms5520-11":"20908","ms5520-13":"20853"},{"Metabolite":"C3 H2 Cl O -2.2995186","ms5520-3":"1","ms5520-4":"1","ms5520-5":"28589","ms5520-7":"42289","ms5520-9":"170784","ms5520-11":"20367","ms5520-13":"50942"},{"Metabolite":"C38 H37 N S2","ms5520-3":"1","ms5520-4":"7499","ms5520-5":"9989","ms5520-7":"6186","ms5520-9":"6352","ms5520-11":"8794","ms5520-13":"8137"},{"Metabolite":"Lys Lys Trp -1.3388147","ms5520-3":"14669","ms5520-4":"10762","ms5520-5":"5155","ms5520-7":"12234","ms5520-9":"43566","ms5520-11":"10442","ms5520-13":"28408"},{"Metabolite":"Methylsuccinic acid","ms5520-3":"1","ms5520-4":"77928","ms5520-5":"52288","ms5520-7":"1","ms5520-9":"47060","ms5520-11":"42590","ms5520-13":"37559"},{"Metabolite":"Teniposide","ms5520-3":"8422","ms5520-4":"5496","ms5520-5":"7865","ms5520-7":"6380","ms5520-9":"6565","ms5520-11":"1","ms5520-13":"7004"},{"Metabolite":"Tetradecyl sulfate","ms5520-3":"1","ms5520-4":"22232","ms5520-5":"25206","ms5520-7":"1","ms5520-9":"1","ms5520-11":"44332","ms5520-13":"25654"},{"Metabolite":"Thiodiacetic acid sulfoxide -1.2115927","ms5520-3":"12118","ms5520-4":"15536","ms5520-5":"37969","ms5520-7":"21942","ms5520-9":"100040","ms5520-11":"13415","ms5520-13":"134655"},{"Metabolite":"1235.7848@5.685308","ms5520-3":"18894","ms5520-4":"9176","ms5520-5":"1","ms5520-7":"8806","ms5520-9":"19839","ms5520-11":"11314","ms5520-13":"1"},{"Metabolite":"1439.7452@5.693731","ms5520-3":"9418","ms5520-4":"5528","ms5520-5":"5436","ms5520-7":"9835","ms5520-9":"1","ms5520-11":"11712","ms5520-13":"1"},{"Metabolite":"4-Hydroxyethinylestradiol -2.409308","ms5520-3":"195397","ms5520-4":"191607","ms5520-5":"139510","ms5520-7":"307750","ms5520-9":"1","ms5520-11":"323940","ms5520-13":"278335"},{"Metabolite":"8-tridecynoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6290","ms5520-7":"5044","ms5520-9":"5596","ms5520-11":"10501","ms5520-13":"21811"},{"Metabolite":"963.8358@5.670654","ms5520-3":"13710","ms5520-4":"1","ms5520-5":"8920","ms5520-7":"14015","ms5520-9":"13031","ms5520-11":"14625","ms5520-13":"1"},{"Metabolite":"C24 H37 Cl N3 O3","ms5520-3":"16587","ms5520-4":"12874","ms5520-5":"1","ms5520-7":"13889","ms5520-9":"66986","ms5520-11":"14737","ms5520-13":"39907"},{"Metabolite":"C35 H35 N S2 -1.3381155","ms5520-3":"16928","ms5520-4":"10497","ms5520-5":"1","ms5520-7":"12844","ms5520-9":"75463","ms5520-11":"10733","ms5520-13":"34421"},{"Metabolite":"Fluvoxamine -2.0961537","ms5520-3":"163192","ms5520-4":"52206","ms5520-5":"203327","ms5520-7":"211366","ms5520-9":"109676","ms5520-11":"1","ms5520-13":"1095423"},{"Metabolite":"lambda Isostearic acid","ms5520-3":"7639","ms5520-4":"7401","ms5520-5":"9430","ms5520-7":"10597","ms5520-9":"9020","ms5520-11":"1","ms5520-13":"8970"},{"Metabolite":"Lys Arg Arg","ms5520-3":"8431","ms5520-4":"7634","ms5520-5":"8887","ms5520-7":"7122","ms5520-9":"1","ms5520-11":"8896","ms5520-13":"1"},{"Metabolite":"Tyramine-O-sulfate","ms5520-3":"21040","ms5520-4":"690469","ms5520-5":"18589","ms5520-7":"26879","ms5520-9":"31533","ms5520-11":"1","ms5520-13":"517851"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.8586798","ms5520-3":"28260","ms5520-4":"35998","ms5520-5":"1","ms5520-7":"11450","ms5520-9":"271269","ms5520-11":"47895","ms5520-13":"113040"},{"Metabolite":"1,3-Dimethyluric acid -2.1017199","ms5520-3":"24470","ms5520-4":"199362","ms5520-5":"1","ms5520-7":"23635","ms5520-9":"71111","ms5520-11":"1","ms5520-13":"60791"},{"Metabolite":"1303.773@5.6929207","ms5520-3":"7841","ms5520-4":"9247","ms5520-5":"9319","ms5520-7":"8710","ms5520-9":"7414","ms5520-11":"11838","ms5520-13":"1"},{"Metabolite":"2-Amino-1,2-bis(p-chlorophenyl)ethanol","ms5520-3":"15851","ms5520-4":"988208","ms5520-5":"15955","ms5520-7":"28642","ms5520-9":"25715","ms5520-11":"1","ms5520-13":"62043"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.2371602","ms5520-3":"91107","ms5520-4":"26685","ms5520-5":"1","ms5520-7":"1","ms5520-9":"104885","ms5520-11":"90142","ms5520-13":"12342"},{"Metabolite":"34:5(19Z,22Z,25Z,28Z,31Z)","ms5520-3":"38651","ms5520-4":"23400","ms5520-5":"49506","ms5520-7":"281405","ms5520-9":"7682","ms5520-11":"19214","ms5520-13":"84382"},{"Metabolite":"4-Phosphopantothenoylcysteine -1.1638001","ms5520-3":"30142","ms5520-4":"27739","ms5520-5":"16636","ms5520-7":"1","ms5520-9":"90231","ms5520-11":"24312","ms5520-13":"16934"},{"Metabolite":"7?-Hydroxy-5?-cholan-24-oic Acid","ms5520-3":"1","ms5520-4":"17088","ms5520-5":"7819","ms5520-7":"9746","ms5520-9":"9977","ms5520-11":"1","ms5520-13":"13399"},{"Metabolite":"837.6974@5.7707195","ms5520-3":"1","ms5520-4":"12099","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9434","ms5520-11":"12325","ms5520-13":"15631"},{"Metabolite":"90.9771@2.3279998","ms5520-3":"42010","ms5520-4":"34926","ms5520-5":"13914","ms5520-7":"25307","ms5520-9":"1","ms5520-11":"17733","ms5520-13":"34460"},{"Metabolite":"Aspidinol","ms5520-3":"13276","ms5520-4":"43318","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"18105","ms5520-13":"19053"},{"Metabolite":"C13 H10 O2 S3","ms5520-3":"9684","ms5520-4":"6594","ms5520-5":"8320","ms5520-7":"8347","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12943"},{"Metabolite":"C13 H22 O4 -1.1250399","ms5520-3":"15290","ms5520-4":"15082","ms5520-5":"20317","ms5520-7":"38473","ms5520-9":"28322","ms5520-11":"1","ms5520-13":"28628"},{"Metabolite":"C15 H3 N O2 S2","ms5520-3":"6496","ms5520-4":"101663","ms5520-5":"7098","ms5520-7":"1","ms5520-9":"1","ms5520-11":"92376","ms5520-13":"82830"},{"Metabolite":"C17 H6 N2 O18 S2 -5.703","ms5520-3":"85526","ms5520-4":"84175","ms5520-5":"53142","ms5520-7":"79608","ms5520-9":"1","ms5520-11":"1","ms5520-13":"94683"},{"Metabolite":"C23 H8 N S3","ms5520-3":"7734","ms5520-4":"1","ms5520-5":"7860","ms5520-7":"1","ms5520-9":"33598","ms5520-11":"8785","ms5520-13":"7831"},{"Metabolite":"C32 H11 Cl N O4","ms5520-3":"8434","ms5520-4":"14359","ms5520-5":"14823","ms5520-7":"14963","ms5520-9":"13455","ms5520-11":"11079","ms5520-13":"17992"},{"Metabolite":"C6 H2 O7 S","ms5520-3":"12929","ms5520-4":"40272","ms5520-5":"31150","ms5520-7":"1","ms5520-9":"627168","ms5520-11":"19201","ms5520-13":"1"},{"Metabolite":"C6 H8 Cl O3 S","ms5520-3":"53041","ms5520-4":"21159","ms5520-5":"9994","ms5520-7":"15461","ms5520-9":"1","ms5520-11":"20446","ms5520-13":"1"},{"Metabolite":"HC Yellow No. 4","ms5520-3":"1","ms5520-4":"13231","ms5520-5":"7390","ms5520-7":"1","ms5520-9":"33644","ms5520-11":"1","ms5520-13":"16713"},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -2.40952","ms5520-3":"416259","ms5520-4":"88669","ms5520-5":"211733","ms5520-7":"272802","ms5520-9":"429272","ms5520-11":"390498","ms5520-13":"456012"},{"Metabolite":"Sucralose","ms5520-3":"1","ms5520-4":"1577953","ms5520-5":"174979","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5629","ms5520-13":"120822"},{"Metabolite":"Talampicillin","ms5520-3":"10491","ms5520-4":"1","ms5520-5":"13261","ms5520-7":"12577","ms5520-9":"13274","ms5520-11":"1","ms5520-13":"14623"},{"Metabolite":"1371.7596@5.6913333","ms5520-3":"1","ms5520-4":"10074","ms5520-5":"9717","ms5520-7":"11431","ms5520-9":"6332","ms5520-11":"12106","ms5520-13":"11963"},{"Metabolite":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid","ms5520-3":"1","ms5520-4":"6207","ms5520-5":"7122","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10831","ms5520-13":"20532"},{"Metabolite":"827.8596@5.7113338","ms5520-3":"13583","ms5520-4":"18000","ms5520-5":"12803","ms5520-7":"15388","ms5520-9":"15344","ms5520-11":"22422","ms5520-13":"20280"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid","ms5520-3":"324965","ms5520-4":"36583","ms5520-5":"11874","ms5520-7":"14633","ms5520-9":"1","ms5520-11":"1","ms5520-13":"30530"},{"Metabolite":"C11 H14 N7","ms5520-3":"12598","ms5520-4":"15365","ms5520-5":"16314","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8494","ms5520-13":"15748"},{"Metabolite":"C12 H20 O5","ms5520-3":"1","ms5520-4":"374959","ms5520-5":"1","ms5520-7":"1","ms5520-9":"16979","ms5520-11":"104280","ms5520-13":"9781"},{"Metabolite":"C17 H24 N2 O4 -1.9544584","ms5520-3":"60412","ms5520-4":"36234","ms5520-5":"1","ms5520-7":"1","ms5520-9":"34622","ms5520-11":"14181","ms5520-13":"131658"},{"Metabolite":"C17 H6 N2 O18 S2","ms5520-3":"34409","ms5520-4":"40203","ms5520-5":"36132","ms5520-7":"44204","ms5520-9":"121964","ms5520-11":"34727","ms5520-13":"1"},{"Metabolite":"C18 H4 O3 S5","ms5520-3":"8926","ms5520-4":"6929","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7647","ms5520-13":"7580"},{"Metabolite":"C21 H6 N O2 S3","ms5520-3":"1","ms5520-4":"7684","ms5520-5":"12250","ms5520-7":"1","ms5520-9":"34985","ms5520-11":"7529","ms5520-13":"6431"},{"Metabolite":"C23 H2 N2 O20 S -5.702","ms5520-3":"1","ms5520-4":"54866","ms5520-5":"46675","ms5520-7":"1","ms5520-9":"63355","ms5520-11":"41866","ms5520-13":"52203"},{"Metabolite":"C23 H25 Cl N7 O","ms5520-3":"22199","ms5520-4":"15609","ms5520-5":"1","ms5520-7":"12725","ms5520-9":"20157","ms5520-11":"18436","ms5520-13":"19720"},{"Metabolite":"C3 H2 Cl O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"39800","ms5520-7":"13986","ms5520-9":"1","ms5520-11":"13845","ms5520-13":"35340"},{"Metabolite":"C8 H2 N3 O6 S4","ms5520-3":"24185","ms5520-4":"33148","ms5520-5":"24045","ms5520-7":"23574","ms5520-9":"21142","ms5520-11":"22103","ms5520-13":"1"},{"Metabolite":"Hydrocortisone butyrate propionate","ms5520-3":"13403","ms5520-4":"12598","ms5520-5":"1","ms5520-7":"14683","ms5520-9":"52136","ms5520-11":"11213","ms5520-13":"26303"},{"Metabolite":"Imidazoleacetic acid","ms5520-3":"37766","ms5520-4":"98371","ms5520-5":"1","ms5520-7":"1","ms5520-9":"27095","ms5520-11":"23762","ms5520-13":"19590"},{"Metabolite":"Minabeolide-8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5964","ms5520-7":"1","ms5520-9":"8834","ms5520-11":"6142","ms5520-13":"8946"},{"Metabolite":"(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan","ms5520-3":"19968","ms5520-4":"58584","ms5520-5":"17703","ms5520-7":"1","ms5520-9":"1","ms5520-11":"78281","ms5520-13":"13003"},{"Metabolite":"11,12-dihydroxy stearic acid","ms5520-3":"1","ms5520-4":"39429","ms5520-5":"1","ms5520-7":"8154","ms5520-9":"9372","ms5520-11":"14187","ms5520-13":"9783"},{"Metabolite":"1405.7542@5.6908693","ms5520-3":"15605","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"21943","ms5520-11":"22540","ms5520-13":"22521"},{"Metabolite":"9,12-dioxo-dodecanoic acid -1.4482608","ms5520-3":"1","ms5520-4":"13857","ms5520-5":"25593","ms5520-7":"1","ms5520-9":"11296","ms5520-11":"12290","ms5520-13":"19368"},{"Metabolite":"C18 H2 O19 -5.6548696","ms5520-3":"33519","ms5520-4":"28509","ms5520-5":"36375","ms5520-7":"26892","ms5520-9":"27692","ms5520-11":"32056","ms5520-13":"1"},{"Metabolite":"C5 H3 S3","ms5520-3":"15298","ms5520-4":"21664","ms5520-5":"14749","ms5520-7":"1","ms5520-9":"14651","ms5520-11":"17237","ms5520-13":"67836"},{"Metabolite":"C7 H15 N2 O7","ms5520-3":"31352","ms5520-4":"31653","ms5520-5":"30111","ms5520-7":"18980","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27620"},{"Metabolite":"Chlorobenside","ms5520-3":"14139","ms5520-4":"14195","ms5520-5":"15779","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15037","ms5520-13":"12591"},{"Metabolite":"Indole-3-carboxaldehyde","ms5520-3":"19841","ms5520-4":"10908","ms5520-5":"19399","ms5520-7":"11460","ms5520-9":"7686","ms5520-11":"1","ms5520-13":"46570"},{"Metabolite":"Populin","ms5520-3":"6699","ms5520-4":"28894","ms5520-5":"26597","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18660"},{"Metabolite":"Risperidone","ms5520-3":"8971","ms5520-4":"6511","ms5520-5":"70903","ms5520-7":"368023","ms5520-9":"183924","ms5520-11":"1","ms5520-13":"270628"},{"Metabolite":"Succinic acid","ms5520-3":"1","ms5520-4":"73391","ms5520-5":"59740","ms5520-7":"19386","ms5520-9":"1511705","ms5520-11":"45711","ms5520-13":"1"},{"Metabolite":"Thr Met Thr","ms5520-3":"1","ms5520-4":"11861","ms5520-5":"11697","ms5520-7":"11973","ms5520-9":"1","ms5520-11":"9544","ms5520-13":"1"},{"Metabolite":"Velloquercetin","ms5520-3":"1","ms5520-4":"12215","ms5520-5":"19297","ms5520-7":"76714","ms5520-9":"32704","ms5520-11":"1","ms5520-13":"31056"},{"Metabolite":"Xanthosine","ms5520-3":"1","ms5520-4":"24020","ms5520-5":"34900","ms5520-7":"1","ms5520-9":"1","ms5520-11":"23154","ms5520-13":"10544"},{"Metabolite":"1,3-Dimethyluric acid","ms5520-3":"190980","ms5520-4":"61603","ms5520-5":"69971","ms5520-7":"1","ms5520-9":"106159","ms5520-11":"1","ms5520-13":"72754"},{"Metabolite":"1167.7974@5.676455","ms5520-3":"14532","ms5520-4":"11557","ms5520-5":"9092","ms5520-7":"18214","ms5520-9":"24810","ms5520-11":"15884","ms5520-13":"1"},{"Metabolite":"1239.7786@0.99886376","ms5520-3":"1","ms5520-4":"6890","ms5520-5":"12577","ms5520-7":"1","ms5520-9":"5548","ms5520-11":"7046","ms5520-13":"8072"},{"Metabolite":"1426.0455@2.229682","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8489","ms5520-7":"6611","ms5520-9":"1","ms5520-11":"12646","ms5520-13":"7474"},{"Metabolite":"1427.0432@2.264818","ms5520-3":"1","ms5520-4":"6360","ms5520-5":"8145","ms5520-7":"9437","ms5520-9":"34619","ms5520-11":"1","ms5520-13":"6489"},{"Metabolite":"1473.7402@5.692137","ms5520-3":"18715","ms5520-4":"1","ms5520-5":"10490","ms5520-7":"1","ms5520-9":"1","ms5520-11":"20118","ms5520-13":"1"},{"Metabolite":"1541.7253@5.6926823","ms5520-3":"16090","ms5520-4":"1","ms5520-5":"1","ms5520-7":"17246","ms5520-9":"15272","ms5520-11":"16701","ms5520-13":"1"},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4435909","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9955","ms5520-9":"142586","ms5520-11":"17852","ms5520-13":"41213"},{"Metabolite":"5a-Dihydrotestosterone sulfate","ms5520-3":"58070","ms5520-4":"1","ms5520-5":"78368","ms5520-7":"16642","ms5520-9":"25240","ms5520-11":"1","ms5520-13":"19115"},{"Metabolite":"963.8355@5.709045","ms5520-3":"1","ms5520-4":"26873","ms5520-5":"1","ms5520-7":"15784","ms5520-9":"14423","ms5520-11":"17639","ms5520-13":"1"},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","ms5520-3":"84185","ms5520-4":"8553","ms5520-5":"1","ms5520-7":"11159","ms5520-9":"23760","ms5520-11":"12669","ms5520-13":"15666"},{"Metabolite":"C12 H20 Cl3 N O11","ms5520-3":"1","ms5520-4":"394386","ms5520-5":"50598","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"32082"},{"Metabolite":"C12 H4 N4 S3","ms5520-3":"1","ms5520-4":"8482","ms5520-5":"1","ms5520-7":"7403","ms5520-9":"28296","ms5520-11":"5829","ms5520-13":"1"},{"Metabolite":"C13 H2 N O S2","ms5520-3":"8051","ms5520-4":"24966","ms5520-5":"10572","ms5520-7":"1","ms5520-9":"9365","ms5520-11":"9659","ms5520-13":"11796"},{"Metabolite":"C24 H27 Cl O3","ms5520-3":"1","ms5520-4":"9008","ms5520-5":"9345","ms5520-7":"1","ms5520-9":"7512","ms5520-11":"11793","ms5520-13":"1"},{"Metabolite":"C39 H43 N O2 S3","ms5520-3":"7850","ms5520-4":"1","ms5520-5":"5787","ms5520-7":"13206","ms5520-9":"17295","ms5520-11":"1","ms5520-13":"20678"},{"Metabolite":"C41 H11 Cl N2 O","ms5520-3":"1","ms5520-4":"5497","ms5520-5":"5793","ms5520-7":"7114","ms5520-9":"6962","ms5520-11":"1","ms5520-13":"8549"},{"Metabolite":"C6 H5 Cl S","ms5520-3":"1","ms5520-4":"34632","ms5520-5":"10288","ms5520-7":"29597","ms5520-9":"19876","ms5520-11":"25276","ms5520-13":"1"},{"Metabolite":"C6 H8 O5 S","ms5520-3":"1","ms5520-4":"43826","ms5520-5":"1","ms5520-7":"110218","ms5520-9":"85684","ms5520-11":"1","ms5520-13":"74320"},{"Metabolite":"C7 H3 N S","ms5520-3":"25598","ms5520-4":"1","ms5520-5":"1","ms5520-7":"25987","ms5520-9":"26649","ms5520-11":"28582","ms5520-13":"30157"},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -1.1172273","ms5520-3":"4194158","ms5520-4":"1","ms5520-5":"283342","ms5520-7":"1641850","ms5520-9":"2142967","ms5520-11":"1","ms5520-13":"1030174"},{"Metabolite":"Dimethyl suberate","ms5520-3":"44517","ms5520-4":"33856","ms5520-5":"13730","ms5520-7":"1","ms5520-9":"1","ms5520-11":"27645","ms5520-13":"14237"},{"Metabolite":"His Met Phe","ms5520-3":"5701","ms5520-4":"1","ms5520-5":"14069","ms5520-7":"1","ms5520-9":"38938","ms5520-11":"1","ms5520-13":"47152"},{"Metabolite":"Metalaxyl-M","ms5520-3":"1","ms5520-4":"14762","ms5520-5":"14793","ms5520-7":"1","ms5520-9":"10253","ms5520-11":"38296","ms5520-13":"1"},{"Metabolite":"Rishitin -1.1070454","ms5520-3":"1","ms5520-4":"1","ms5520-5":"15024","ms5520-7":"12430","ms5520-9":"14620","ms5520-11":"15446","ms5520-13":"1"},{"Metabolite":"Thonningianin B -1.1073637","ms5520-3":"10160","ms5520-4":"9172","ms5520-5":"7175","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11982","ms5520-13":"9640"},{"Metabolite":"Zingerone -1.1661363","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7561","ms5520-9":"20866","ms5520-11":"25558","ms5520-13":"15595"},{"Metabolite":"(+)-Eudesmin","ms5520-3":"81985","ms5520-4":"1","ms5520-5":"27157","ms5520-7":"1","ms5520-9":"43920","ms5520-11":"1","ms5520-13":"21111"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6732858","ms5520-3":"1","ms5520-4":"7375","ms5520-5":"1","ms5520-7":"5950","ms5520-9":"267560","ms5520-11":"20228","ms5520-13":"23391"},{"Metabolite":"1319.7758@5.695619","ms5520-3":"7708","ms5520-4":"1","ms5520-5":"5772","ms5520-7":"8059","ms5520-9":"1","ms5520-11":"5315","ms5520-13":"1"},{"Metabolite":"1398.5402@2.2760477","ms5520-3":"1","ms5520-4":"6482","ms5520-5":"1","ms5520-7":"7560","ms5520-9":"1","ms5520-11":"5595","ms5520-13":"7113"},{"Metabolite":"1609.7155@5.6930475","ms5520-3":"1","ms5520-4":"14743","ms5520-5":"1","ms5520-7":"13347","ms5520-9":"7385","ms5520-11":"1","ms5520-13":"14159"},{"Metabolite":"1677.703@5.6930957","ms5520-3":"10683","ms5520-4":"11250","ms5520-5":"1","ms5520-7":"6692","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11452"},{"Metabolite":"4-Hydroxy-2-quinolone","ms5520-3":"164814","ms5520-4":"465721","ms5520-5":"1124264","ms5520-7":"1","ms5520-9":"1","ms5520-11":"475701","ms5520-13":"1"},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone","ms5520-3":"42885","ms5520-4":"122807","ms5520-5":"326562","ms5520-7":"1","ms5520-9":"1","ms5520-11":"138024","ms5520-13":"1"},{"Metabolite":"793.8675@5.66562","ms5520-3":"31791","ms5520-4":"15096","ms5520-5":"1","ms5520-7":"57703","ms5520-9":"1","ms5520-11":"20156","ms5520-13":"34760"},{"Metabolite":"7-Sulfocholic acid -1.2636191","ms5520-3":"55984","ms5520-4":"1","ms5520-5":"8495","ms5520-7":"13060","ms5520-9":"26731","ms5520-11":"1","ms5520-13":"38225"},{"Metabolite":"929.8416@5.6692376","ms5520-3":"1","ms5520-4":"27444","ms5520-5":"17125","ms5520-7":"1","ms5520-9":"21396","ms5520-11":"31054","ms5520-13":"25696"},{"Metabolite":"Asp Cys -6.03619","ms5520-3":"1","ms5520-4":"17554","ms5520-5":"23371","ms5520-7":"97048","ms5520-9":"57049","ms5520-11":"1","ms5520-13":"41109"},{"Metabolite":"C24 H10 O25 S3","ms5520-3":"39025","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"59147","ms5520-11":"1","ms5520-13":"26333"},{"Metabolite":"C3 H6 N2 O3 S2","ms5520-3":"35410","ms5520-4":"30719","ms5520-5":"31518","ms5520-7":"1","ms5520-9":"36904","ms5520-11":"37938","ms5520-13":"33457"},{"Metabolite":"C5 H7 Cl2 N O3","ms5520-3":"15237","ms5520-4":"8713","ms5520-5":"8941","ms5520-7":"10859","ms5520-9":"1","ms5520-11":"17575","ms5520-13":"14611"},{"Metabolite":"N,6-O-Disulfo-D-glucosamine -1.6922382","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7191","ms5520-7":"1","ms5520-9":"22248","ms5520-11":"12331","ms5520-13":"34796"},{"Metabolite":"1056.904@2.42025","ms5520-3":"1","ms5520-4":"6017","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6666","ms5520-13":"18524"},{"Metabolite":"1399.5411@2.27815","ms5520-3":"13858","ms5520-4":"8856","ms5520-5":"8260","ms5520-7":"1","ms5520-9":"9124","ms5520-11":"1","ms5520-13":"6254"},{"Metabolite":"1413.2926@2.3121998","ms5520-3":"8016","ms5520-4":"5412","ms5520-5":"1","ms5520-7":"5969","ms5520-9":"1","ms5520-11":"6737","ms5520-13":"1"},{"Metabolite":"1501.0745@5.6928506","ms5520-3":"7255","ms5520-4":"5718","ms5520-5":"1","ms5520-7":"6984","ms5520-9":"8354","ms5520-11":"6275","ms5520-13":"8546"},{"Metabolite":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone","ms5520-3":"1","ms5520-4":"30469","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"264.86@2.1104","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8949","ms5520-7":"19295","ms5520-9":"34567","ms5520-11":"14474","ms5520-13":"34873"},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4796999","ms5520-3":"23542","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"223081","ms5520-11":"43389","ms5520-13":"93563"},{"Metabolite":"4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid","ms5520-3":"69533","ms5520-4":"19351","ms5520-5":"25020","ms5520-7":"1","ms5520-9":"43673","ms5520-11":"1","ms5520-13":"30022"},{"Metabolite":"753.7349@5.7729506","ms5520-3":"11009","ms5520-4":"1","ms5520-5":"13940","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14752","ms5520-13":"6689"},{"Metabolite":"827.8609@5.6706495","ms5520-3":"1","ms5520-4":"11986","ms5520-5":"10709","ms5520-7":"9432","ms5520-9":"12937","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"945.5201@2.2870498","ms5520-3":"9763","ms5520-4":"1","ms5520-5":"7832","ms5520-7":"5886","ms5520-9":"1","ms5520-11":"10290","ms5520-13":"11730"},{"Metabolite":"Acamprosate -6.04405","ms5520-3":"1","ms5520-4":"6695","ms5520-5":"10121","ms5520-7":"20068","ms5520-9":"75183","ms5520-11":"1","ms5520-13":"60638"},{"Metabolite":"Arg Phe Thr","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5780","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5864","ms5520-13":"5685"},{"Metabolite":"C13 H20 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13806","ms5520-11":"12300","ms5520-13":"19384"},{"Metabolite":"C15 H26 O5 -1.6693999","ms5520-3":"41306","ms5520-4":"23018","ms5520-5":"78065","ms5520-7":"72612","ms5520-9":"50120","ms5520-11":"1","ms5520-13":"47228"},{"Metabolite":"C23 H2 N2 O20 S","ms5520-3":"1","ms5520-4":"25554","ms5520-5":"42361","ms5520-7":"1","ms5520-9":"1","ms5520-11":"47912","ms5520-13":"21964"},{"Metabolite":"C25 H2 N3 O24 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5783","ms5520-7":"10051","ms5520-9":"21261","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H2 N3 O24 S -5.7091002","ms5520-3":"9286","ms5520-4":"21561","ms5520-5":"25272","ms5520-7":"1","ms5520-9":"1","ms5520-11":"17101","ms5520-13":"1"},{"Metabolite":"C30 H8 N5 O27 S4","ms5520-3":"1","ms5520-4":"19607","ms5520-5":"12073","ms5520-7":"18103","ms5520-9":"23126","ms5520-11":"20436","ms5520-13":"1"},{"Metabolite":"C31 H2 N3 O28 S","ms5520-3":"17498","ms5520-4":"13245","ms5520-5":"11797","ms5520-7":"13434","ms5520-9":"1","ms5520-11":"17797","ms5520-13":"9950"},{"Metabolite":"C37 H22 N2 O4","ms5520-3":"1","ms5520-4":"10507","ms5520-5":"11213","ms5520-7":"10885","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H O8 S","ms5520-3":"185630","ms5520-4":"253759","ms5520-5":"278350","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H4 Cl O S3","ms5520-3":"10426","ms5520-4":"1","ms5520-5":"14167","ms5520-7":"1","ms5520-9":"1","ms5520-11":"18187","ms5520-13":"9649"},{"Metabolite":"C8 H5 N2 O9 S3","ms5520-3":"19125","ms5520-4":"9795","ms5520-5":"13286","ms5520-7":"5468","ms5520-9":"16180","ms5520-11":"13375","ms5520-13":"1"},{"Metabolite":"Chlorobenside -2.321","ms5520-3":"22686","ms5520-4":"16869","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"27103","ms5520-13":"20002"},{"Metabolite":"Cymoxanil","ms5520-3":"82655","ms5520-4":"1","ms5520-5":"50938","ms5520-7":"1","ms5520-9":"16864","ms5520-11":"1","ms5520-13":"21015"},{"Metabolite":"Desmethyldeschlorobenzoyl Indomethacin","ms5520-3":"7337","ms5520-4":"24014","ms5520-5":"41232","ms5520-7":"1","ms5520-9":"1","ms5520-11":"68477","ms5520-13":"11413"},{"Metabolite":"Dimethoxane","ms5520-3":"1","ms5520-4":"20838","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"23136","ms5520-13":"21181"},{"Metabolite":"PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))","ms5520-3":"11271","ms5520-4":"12835","ms5520-5":"6906","ms5520-7":"23834","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiodiacetic acid","ms5520-3":"21757","ms5520-4":"1","ms5520-5":"222589","ms5520-7":"1117917","ms5520-9":"777982","ms5520-11":"1","ms5520-13":"802245"},{"Metabolite":"Urothion","ms5520-3":"11621","ms5520-4":"12175","ms5520-5":"7234","ms5520-7":"11389","ms5520-9":"33549","ms5520-11":"1","ms5520-13":"23668"},{"Metabolite":"(+)-Eudesmin -1.0937369","ms5520-3":"38944","ms5520-4":"8305","ms5520-5":"8554","ms5520-7":"9210","ms5520-9":"53243","ms5520-11":"1","ms5520-13":"21826"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid","ms5520-3":"22662","ms5520-4":"14687","ms5520-5":"1","ms5520-7":"1","ms5520-9":"30248","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1099.8105@5.708105","ms5520-3":"16882","ms5520-4":"15257","ms5520-5":"1","ms5520-7":"14951","ms5520-9":"1","ms5520-11":"18670","ms5520-13":"1"},{"Metabolite":"13(S)-HODE","ms5520-3":"1","ms5520-4":"8551","ms5520-5":"1","ms5520-7":"14463","ms5520-9":"10745","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1320.0396@2.273","ms5520-3":"6695","ms5520-4":"7552","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5595","ms5520-13":"6879"},{"Metabolite":"1337.7661@5.694526","ms5520-3":"25189","ms5520-4":"13333","ms5520-5":"11763","ms5520-7":"12566","ms5520-9":"24207","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1346.5398@2.3015263","ms5520-3":"6851","ms5520-4":"6313","ms5520-5":"6211","ms5520-7":"6292","ms5520-9":"9450","ms5520-11":"11129","ms5520-13":"1"},{"Metabolite":"1460.7571@5.692158","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8560","ms5520-7":"1","ms5520-9":"10717","ms5520-11":"11630","ms5520-13":"7386"},{"Metabolite":"1523.7358@5.6972632","ms5520-3":"10448","ms5520-4":"10125","ms5520-5":"1","ms5520-7":"9346","ms5520-9":"7905","ms5520-11":"8422","ms5520-13":"1"},{"Metabolite":"3-methyl-adipic acid -1.4302106","ms5520-3":"1","ms5520-4":"88380","ms5520-5":"7174","ms5520-7":"1","ms5520-9":"1","ms5520-11":"55741","ms5520-13":"1"},{"Metabolite":"4-Aminobenzenesulfonate","ms5520-3":"50821","ms5520-4":"125713","ms5520-5":"21307","ms5520-7":"165245","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Formylsalicylic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"18753","ms5520-7":"40268","ms5520-9":"18397","ms5520-11":"1","ms5520-13":"13014"},{"Metabolite":"5-Cholestene-3?,7?,12?,25,26-pentol","ms5520-3":"7282","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5643","ms5520-9":"18056","ms5520-11":"5213","ms5520-13":"1"},{"Metabolite":"7-Methylxanthine -1.7006316","ms5520-3":"1","ms5520-4":"90818","ms5520-5":"66119","ms5520-7":"31687","ms5520-9":"92724","ms5520-11":"1","ms5520-13":"68789"},{"Metabolite":"90.9771@2.241579","ms5520-3":"29618","ms5520-4":"1","ms5520-5":"15695","ms5520-7":"34692","ms5520-9":"1","ms5520-11":"1","ms5520-13":"21625"},{"Metabolite":"bacteriohopane-32,33, 34-triol-35-carbamate","ms5520-3":"12490","ms5520-4":"30458","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"19328","ms5520-13":"8274"},{"Metabolite":"C11 H2 O13 S2","ms5520-3":"8813","ms5520-4":"1","ms5520-5":"9282","ms5520-7":"8360","ms5520-9":"8576","ms5520-11":"7488","ms5520-13":"1"},{"Metabolite":"C13 H2 N4 O3 S","ms5520-3":"22873","ms5520-4":"15700","ms5520-5":"29249","ms5520-7":"17879","ms5520-9":"1","ms5520-11":"10588","ms5520-13":"1"},{"Metabolite":"C14 H N S2 -1.1250526","ms5520-3":"124854","ms5520-4":"101567","ms5520-5":"139522","ms5520-7":"1","ms5520-9":"1","ms5520-11":"118122","ms5520-13":"103150"},{"Metabolite":"C17 H4 N2 O2","ms5520-3":"15801","ms5520-4":"1","ms5520-5":"8731","ms5520-7":"10628","ms5520-9":"1","ms5520-11":"7929","ms5520-13":"14238"},{"Metabolite":"C21 H6 N O2 S3 -2.2532103","ms5520-3":"5950","ms5520-4":"6566","ms5520-5":"1","ms5520-7":"10855","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H41 Cl N7","ms5520-3":"11144","ms5520-4":"18128","ms5520-5":"1","ms5520-7":"18826","ms5520-9":"39921","ms5520-11":"1","ms5520-13":"11264"},{"Metabolite":"C26 H45 N4 O S3","ms5520-3":"5577","ms5520-4":"1","ms5520-5":"6044","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7192"},{"Metabolite":"C35 H12 Cl N14 O7 S2","ms5520-3":"6979","ms5520-4":"6053","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7689","ms5520-11":"8647","ms5520-13":"1"},{"Metabolite":"C38 H70 N7 O17","ms5520-3":"40140","ms5520-4":"19662","ms5520-5":"7284","ms5520-7":"33846","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8985"},{"Metabolite":"C38 H84 Cl N19 O5","ms5520-3":"1","ms5520-4":"8633","ms5520-5":"7995","ms5520-7":"1","ms5520-9":"6440","ms5520-11":"9468","ms5520-13":"11714"},{"Metabolite":"C46 H98 Cl N4 O5","ms5520-3":"10325","ms5520-4":"1","ms5520-5":"11541","ms5520-7":"1","ms5520-9":"10865","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H13 Cl N O5 S2","ms5520-3":"6954","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8494","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorphenesin","ms5520-3":"1","ms5520-4":"22709","ms5520-5":"1","ms5520-7":"85966","ms5520-9":"38448","ms5520-11":"1","ms5520-13":"20417"},{"Metabolite":"Isoguanosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5972","ms5520-7":"1","ms5520-9":"36495","ms5520-11":"1","ms5520-13":"54046"},{"Metabolite":"L-Homoserine lactone","ms5520-3":"1","ms5520-4":"25813","ms5520-5":"23201","ms5520-7":"33150","ms5520-9":"33340","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-D-Ribosylpurine","ms5520-3":"1","ms5520-4":"27226","ms5520-5":"1","ms5520-7":"1","ms5520-9":"26581","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid","ms5520-3":"1","ms5520-4":"121120","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"63812","ms5520-13":"17648"},{"Metabolite":"1031.822@5.670222","ms5520-3":"1","ms5520-4":"16388","ms5520-5":"15080","ms5520-7":"1","ms5520-9":"1","ms5520-11":"13163","ms5520-13":"1"},{"Metabolite":"1099.81@5.6731663","ms5520-3":"11219","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"28067","ms5520-11":"9479","ms5520-13":"1"},{"Metabolite":"1372.0375@2.328389","ms5520-3":"1","ms5520-4":"6434","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11339","ms5520-13":"10931"},{"Metabolite":"1413.794@2.312833","ms5520-3":"8318","ms5520-4":"6140","ms5520-5":"7368","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1425.5457@2.2845562","ms5520-3":"5226","ms5520-4":"10012","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6427","ms5520-11":"1","ms5520-13":"7679"},{"Metabolite":"1478.4116@5.692834","ms5520-3":"7557","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7470","ms5520-9":"1","ms5520-11":"6433","ms5520-13":"7045"},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid","ms5520-3":"1","ms5520-4":"6597","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7776","ms5520-13":"18326"},{"Metabolite":"2',5'-Dichloro-2-biphenylol","ms5520-3":"8788","ms5520-4":"1","ms5520-5":"11198","ms5520-7":"13120","ms5520-9":"14837","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"60629","ms5520-7":"1","ms5520-9":"1","ms5520-11":"24153","ms5520-13":"239898"},{"Metabolite":"2'-Deoxyuridine","ms5520-3":"1","ms5520-4":"8630","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9926","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid","ms5520-3":"27379","ms5520-4":"12038","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18115","ms5520-11":"8909","ms5520-13":"10479"},{"Metabolite":"3-hydroxy-dodecanedioic acid","ms5520-3":"9331","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"13623","ms5520-13":"14357"},{"Metabolite":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene","ms5520-3":"21456","ms5520-4":"5180","ms5520-5":"1","ms5520-7":"13810","ms5520-9":"1","ms5520-11":"1","ms5520-13":"21787"},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.5465555","ms5520-3":"1","ms5520-4":"24908","ms5520-5":"16096","ms5520-7":"1","ms5520-9":"1","ms5520-11":"31681","ms5520-13":"1"},{"Metabolite":"5?-Cyprinolsulfate -5.9649453","ms5520-3":"53147","ms5520-4":"1","ms5520-5":"7887","ms5520-7":"1","ms5520-9":"56083","ms5520-11":"8655","ms5520-13":"103490"},{"Metabolite":"895.8486@5.670833","ms5520-3":"1","ms5520-4":"13867","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10340","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H2 O17","ms5520-3":"20342","ms5520-4":"1","ms5520-5":"25218","ms5520-7":"21555","ms5520-9":"1","ms5520-11":"37108","ms5520-13":"23004"},{"Metabolite":"C15 H5 Cl N5 O S","ms5520-3":"8476","ms5520-4":"1","ms5520-5":"8162","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6257"},{"Metabolite":"C21 Cl2 O18 S5","ms5520-3":"1","ms5520-4":"12670","ms5520-5":"9742","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12191","ms5520-13":"19052"},{"Metabolite":"C29 H15 N8 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5585","ms5520-7":"1","ms5520-9":"10946","ms5520-11":"1","ms5520-13":"6658"},{"Metabolite":"Chenodeoxycholic acid 3-sulfate","ms5520-3":"1139890","ms5520-4":"1","ms5520-5":"26826","ms5520-7":"521982","ms5520-9":"11190","ms5520-11":"1","ms5520-13":"532280"},{"Metabolite":"Magnoshinin","ms5520-3":"11784","ms5520-4":"1","ms5520-5":"35576","ms5520-7":"12862","ms5520-9":"1","ms5520-11":"1","ms5520-13":"32903"},{"Metabolite":"Microlenin -1.114389","ms5520-3":"148971","ms5520-4":"1","ms5520-5":"10410","ms5520-7":"74576","ms5520-9":"94288","ms5520-11":"1","ms5520-13":"65159"},{"Metabolite":"Testosterone sulfate","ms5520-3":"34665","ms5520-4":"9848","ms5520-5":"55585","ms5520-7":"31787","ms5520-9":"108509","ms5520-11":"1","ms5520-13":"15192"},{"Metabolite":"Thiodiacetic acid -1.3479445","ms5520-3":"1","ms5520-4":"15644","ms5520-5":"1","ms5520-7":"20232","ms5520-9":"27060","ms5520-11":"1","ms5520-13":"33460"},{"Metabolite":"1056.904@2.1055882","ms5520-3":"1","ms5520-4":"7447","ms5520-5":"1","ms5520-7":"7014","ms5520-9":"8502","ms5520-11":"8069","ms5520-13":"9398"},{"Metabolite":"1106.8174@5.6834116","ms5520-3":"6100","ms5520-4":"5035","ms5520-5":"8760","ms5520-7":"12904","ms5520-9":"6612","ms5520-11":"9714","ms5520-13":"1"},{"Metabolite":"1215.8073@5.6975884","ms5520-3":"1","ms5520-4":"6412","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"13713","ms5520-13":"10575"},{"Metabolite":"1400.5417@2.3074117","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6505","ms5520-7":"10516","ms5520-9":"5362","ms5520-11":"5163","ms5520-13":"1"},{"Metabolite":"1455.7491@5.695706","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12630","ms5520-7":"7368","ms5520-9":"7439","ms5520-11":"1","ms5520-13":"15166"},{"Metabolite":"1528.7438@5.692235","ms5520-3":"1","ms5520-4":"11110","ms5520-5":"9077","ms5520-7":"5828","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"173.8501@2.1315882","ms5520-3":"1","ms5520-4":"82843","ms5520-5":"37020","ms5520-7":"1","ms5520-9":"121964","ms5520-11":"169951","ms5520-13":"53176"},{"Metabolite":"26-Hydroxybrassinolide","ms5520-3":"26920","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7999","ms5520-11":"6837","ms5520-13":"6310"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"34114","ms5520-7":"13652","ms5520-9":"1","ms5520-11":"1","ms5520-13":"174146"},{"Metabolite":"3-oxoglycyrrhetinic acid","ms5520-3":"1","ms5520-4":"10461","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"16701","ms5520-13":"1"},{"Metabolite":"4-Sulfobenzyl alcohol -2.2875884","ms5520-3":"28451","ms5520-4":"6321","ms5520-5":"20734","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Sulfocholic acid","ms5520-3":"35770","ms5520-4":"1","ms5520-5":"6926","ms5520-7":"7779","ms5520-9":"9351","ms5520-11":"1","ms5520-13":"13419"},{"Metabolite":"7-Sulfocholic acid -1.775588","ms5520-3":"84739","ms5520-4":"1","ms5520-5":"5591","ms5520-7":"68670","ms5520-9":"60348","ms5520-11":"1","ms5520-13":"5501"},{"Metabolite":"8-Hydroxy-7-methylguanine","ms5520-3":"1","ms5520-4":"59098","ms5520-5":"39915","ms5520-7":"1","ms5520-9":"56061","ms5520-11":"1","ms5520-13":"25116"},{"Metabolite":"8-Hydroxyquercetagetin","ms5520-3":"16073","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"17422","ms5520-11":"15088","ms5520-13":"1"},{"Metabolite":"9,12-dioxo-dodecanoic acid","ms5520-3":"1","ms5520-4":"20226","ms5520-5":"1","ms5520-7":"51372","ms5520-9":"23895","ms5520-11":"16169","ms5520-13":"1"},{"Metabolite":"Acetylshikonin -1.5375884","ms5520-3":"1","ms5520-4":"18160","ms5520-5":"11934","ms5520-7":"1","ms5520-9":"1","ms5520-11":"24982","ms5520-13":"1"},{"Metabolite":"C14 H11 N7","ms5520-3":"1","ms5520-4":"22739","ms5520-5":"14616","ms5520-7":"1","ms5520-9":"9744","ms5520-11":"12720","ms5520-13":"7224"},{"Metabolite":"C17 H13 N2","ms5520-3":"19647","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9087","ms5520-9":"1","ms5520-11":"15570","ms5520-13":"32537"},{"Metabolite":"C17 H24 N2 O4","ms5520-3":"1","ms5520-4":"27208","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"17260"},{"Metabolite":"C18 H2 O19 -5.999588","ms5520-3":"1","ms5520-4":"13398","ms5520-5":"1","ms5520-7":"1","ms5520-9":"48186","ms5520-11":"16150","ms5520-13":"1"},{"Metabolite":"C20 H34 N7 O2","ms5520-3":"11272","ms5520-4":"30339","ms5520-5":"5522","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11500"},{"Metabolite":"C23 H4 N O25 S -5.674589","ms5520-3":"1","ms5520-4":"25687","ms5520-5":"25128","ms5520-7":"37555","ms5520-9":"1","ms5520-11":"27473","ms5520-13":"20819"},{"Metabolite":"C24 H5 Cl N6 O16 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15926","ms5520-13":"31799"},{"Metabolite":"C28 H23 N3 S4","ms5520-3":"1","ms5520-4":"6258","ms5520-5":"5372","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7061"},{"Metabolite":"C31 H43 N O S","ms5520-3":"5674","ms5520-4":"5215","ms5520-5":"1","ms5520-7":"1","ms5520-9":"26639","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C49 H22 Cl S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7109","ms5520-13":"8001"},{"Metabolite":"Dextrorphan sulfate","ms5520-3":"6119","ms5520-4":"11143","ms5520-5":"6826","ms5520-7":"13024","ms5520-9":"1","ms5520-11":"11821","ms5520-13":"1"},{"Metabolite":"DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","ms5520-3":"19819","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6683","ms5520-11":"19233","ms5520-13":"10174"},{"Metabolite":"Dibutyl succinate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12356","ms5520-11":"48521","ms5520-13":"1"},{"Metabolite":"Dihydroxycarteolol M2 -3.5038238","ms5520-3":"13497","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13516","ms5520-11":"1","ms5520-13":"18923"},{"Metabolite":"Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate","ms5520-3":"5469","ms5520-4":"1","ms5520-5":"31115","ms5520-7":"7732","ms5520-9":"9853","ms5520-11":"1","ms5520-13":"9296"},{"Metabolite":"Homobaldrinal","ms5520-3":"1","ms5520-4":"13125","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14611","ms5520-13":"1"},{"Metabolite":"L-Urobilinogen","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"125399","ms5520-11":"90295","ms5520-13":"14447"},{"Metabolite":"omega-Carboxy-N-acetyl-LTE4","ms5520-3":"16489","ms5520-4":"1","ms5520-5":"8585","ms5520-7":"21564","ms5520-9":"42349","ms5520-11":"1","ms5520-13":"9416"},{"Metabolite":"Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside)","ms5520-3":"1","ms5520-4":"70732","ms5520-5":"9722","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(4S)-4,5-Dihydroxypentan-2,3-dione","ms5520-3":"1","ms5520-4":"1","ms5520-5":"71459","ms5520-7":"1","ms5520-9":"26905","ms5520-11":"204587","ms5520-13":"1"},{"Metabolite":"1,2,3-Tris(chloromethoxy)propane","ms5520-3":"12889","ms5520-4":"15429","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9509","ms5520-13":"1"},{"Metabolite":"1318.0369@2.3016875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7003","ms5520-7":"9016","ms5520-9":"1","ms5520-11":"7628","ms5520-13":"8594"},{"Metabolite":"135.9019@1.4271876","ms5520-3":"1","ms5520-4":"425642","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1383.0895@5.6903124","ms5520-3":"1","ms5520-4":"6098","ms5520-5":"1","ms5520-7":"7870","ms5520-9":"1","ms5520-11":"9747","ms5520-13":"9229"},{"Metabolite":"1400.0419@2.2823124","ms5520-3":"8465","ms5520-4":"5659","ms5520-5":"9196","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10895"},{"Metabolite":"1412.2933@2.3040001","ms5520-3":"15381","ms5520-4":"1","ms5520-5":"6224","ms5520-7":"8371","ms5520-9":"5930","ms5520-11":"10741","ms5520-13":"9188"},{"Metabolite":"1424.5428@2.2724376","ms5520-3":"1","ms5520-4":"9406","ms5520-5":"5344","ms5520-7":"6355","ms5520-9":"1","ms5520-11":"5341","ms5520-13":"8143"},{"Metabolite":"1425.0441@2.2706876","ms5520-3":"9646","ms5520-4":"5950","ms5520-5":"7675","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12630"},{"Metabolite":"1591.725@5.692125","ms5520-3":"8663","ms5520-4":"8655","ms5520-5":"8055","ms5520-7":"9710","ms5520-9":"1","ms5520-11":"9289","ms5520-13":"1"},{"Metabolite":"1659.7106@5.6984997","ms5520-3":"1","ms5520-4":"6228","ms5520-5":"5331","ms5520-7":"8021","ms5520-9":"1","ms5520-11":"7655","ms5520-13":"8972"},{"Metabolite":"2',5'-Dichloro-2-biphenylol -2.2870002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6852","ms5520-7":"5309","ms5520-9":"1","ms5520-11":"5389","ms5520-13":"6300"},{"Metabolite":"2-Pyridyl hydroxymethane sulfonic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"56684","ms5520-9":"263404","ms5520-11":"1","ms5520-13":"154534"},{"Metabolite":"4-Chlorochalcone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8051","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6285"},{"Metabolite":"4-Sulfolactone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6398","ms5520-7":"18413","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"92.9748@2.309875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8714","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8084","ms5520-13":"7974"},{"Metabolite":"ajugalactone","ms5520-3":"1","ms5520-4":"10199","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Angolensic Acid, Methyl Ester","ms5520-3":"90714","ms5520-4":"1","ms5520-5":"37980","ms5520-7":"31200","ms5520-9":"8826","ms5520-11":"1","ms5520-13":"22088"},{"Metabolite":"Barbatoflavan","ms5520-3":"25708","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13177","ms5520-9":"6317","ms5520-11":"1","ms5520-13":"7630"},{"Metabolite":"Benoxacor","ms5520-3":"8463","ms5520-4":"5839","ms5520-5":"9772","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6969"},{"Metabolite":"Bromhexine","ms5520-3":"10038","ms5520-4":"15270","ms5520-5":"1","ms5520-7":"15126","ms5520-9":"17395","ms5520-11":"12659","ms5520-13":"1"},{"Metabolite":"Buthiobate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7913","ms5520-7":"1","ms5520-9":"6946","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H20 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9245","ms5520-7":"9577","ms5520-9":"24938","ms5520-11":"6598","ms5520-13":"58251"},{"Metabolite":"C10 H6 O2 S3","ms5520-3":"15259","ms5520-4":"9831","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12273","ms5520-13":"8452"},{"Metabolite":"C16 H3 N O2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"48798","ms5520-7":"121325","ms5520-9":"133793","ms5520-11":"1","ms5520-13":"122942"},{"Metabolite":"C19 H12 N5 S2","ms5520-3":"6014","ms5520-4":"6238","ms5520-5":"7119","ms5520-7":"1","ms5520-9":"8982","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H26 Cl3 N S3","ms5520-3":"1","ms5520-4":"36862","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H15 Cl3 N O4 S2","ms5520-3":"1","ms5520-4":"45895","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H4 N2 S2","ms5520-3":"1","ms5520-4":"32569","ms5520-5":"72119","ms5520-7":"1","ms5520-9":"1","ms5520-11":"33149","ms5520-13":"1"},{"Metabolite":"C23 H N2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"15908","ms5520-7":"26180","ms5520-9":"8294","ms5520-11":"1","ms5520-13":"15046"},{"Metabolite":"C29 H56 N3 O5 S4","ms5520-3":"1","ms5520-4":"5645","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9756","ms5520-11":"6312","ms5520-13":"18954"},{"Metabolite":"C30 H45 Cl3 N7 O6 S","ms5520-3":"1","ms5520-4":"32138","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H20 Cl N8 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6010","ms5520-9":"6393","ms5520-11":"1","ms5520-13":"8592"},{"Metabolite":"C32 H23 N8 O S -1.1325","ms5520-3":"86525","ms5520-4":"1","ms5520-5":"7011","ms5520-7":"9573","ms5520-9":"72727","ms5520-11":"1","ms5520-13":"25869"},{"Metabolite":"C36 H43 Cl3 N O8","ms5520-3":"1","ms5520-4":"64880","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H64 N17 O3 S2","ms5520-3":"129491","ms5520-4":"1","ms5520-5":"1","ms5520-7":"31243","ms5520-9":"39752","ms5520-11":"1","ms5520-13":"24000"},{"Metabolite":"C5 H O6 S -1.110125","ms5520-3":"54036","ms5520-4":"1","ms5520-5":"62976","ms5520-7":"69969","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H6 Cl N3 O2","ms5520-3":"22582","ms5520-4":"1","ms5520-5":"26573","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H2 N3 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"23567","ms5520-7":"117392","ms5520-9":"56101","ms5520-11":"1","ms5520-13":"35855"},{"Metabolite":"Dimethyl sulfone","ms5520-3":"73274","ms5520-4":"1","ms5520-5":"259138","ms5520-7":"442971","ms5520-9":"140610","ms5520-11":"1","ms5520-13":"457455"},{"Metabolite":"D-Urobilinogen","ms5520-3":"28215","ms5520-4":"1","ms5520-5":"27271","ms5520-7":"37962","ms5520-9":"41330","ms5520-11":"1","ms5520-13":"284122"},{"Metabolite":"Formestane-4-O-glucuronide","ms5520-3":"1","ms5520-4":"14271","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11796","ms5520-13":"11490"},{"Metabolite":"Karwinskione","ms5520-3":"1","ms5520-4":"8444","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7469","ms5520-13":"10063"},{"Metabolite":"m-Chlorophenylbiguanide","ms5520-3":"27844","ms5520-4":"1","ms5520-5":"7982","ms5520-7":"1","ms5520-9":"6604","ms5520-11":"17294","ms5520-13":"29052"},{"Metabolite":"MK 0457","ms5520-3":"1","ms5520-4":"14717","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15121","ms5520-13":"12237"},{"Metabolite":"N2-Acetyl-L-aminoadipate","ms5520-3":"1","ms5520-4":"45751","ms5520-5":"1","ms5520-7":"171068","ms5520-9":"1","ms5520-11":"1","ms5520-13":"286261"},{"Metabolite":"Pseudouridine -2.276","ms5520-3":"1","ms5520-4":"20457","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"35674","ms5520-13":"41627"},{"Metabolite":"Zapotinin -2.4034376","ms5520-3":"1","ms5520-4":"33158","ms5520-5":"1","ms5520-7":"7622","ms5520-9":"1","ms5520-11":"17579","ms5520-13":"1"},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine","ms5520-3":"10927","ms5520-4":"10686","ms5520-5":"1","ms5520-7":"7125","ms5520-9":"10367","ms5520-11":"7765","ms5520-13":"9118"},{"Metabolite":"1-(4'-Hydroxyphenyl)ethanol","ms5520-3":"13875","ms5520-4":"1","ms5520-5":"9777","ms5520-7":"32885","ms5520-9":"1","ms5520-11":"1","ms5520-13":"69083"},{"Metabolite":"1079.8333@5.697467","ms5520-3":"6810","ms5520-4":"6356","ms5520-5":"6933","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7392","ms5520-13":"7647"},{"Metabolite":"1174.8044@5.6804667","ms5520-3":"11604","ms5520-4":"6230","ms5520-5":"6552","ms5520-7":"5886","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6422"},{"Metabolite":"1387.7621@5.695867","ms5520-3":"1","ms5520-4":"5127","ms5520-5":"1","ms5520-7":"5348","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5688"},{"Metabolite":"1399.0435@2.3020668","ms5520-3":"1","ms5520-4":"7342","ms5520-5":"1","ms5520-7":"6543","ms5520-9":"1","ms5520-11":"5984","ms5520-13":"6852"},{"Metabolite":"1414.79@2.3102","ms5520-3":"1","ms5520-4":"5958","ms5520-5":"6044","ms5520-7":"1","ms5520-9":"10810","ms5520-11":"6022","ms5520-13":"1"},{"Metabolite":"1426.0465@2.3322666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7465","ms5520-7":"18764","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1426.5428@2.3390665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9722","ms5520-7":"9490","ms5520-9":"11262","ms5520-11":"1","ms5520-13":"5173"},{"Metabolite":"1433.0859@5.6954665","ms5520-3":"1","ms5520-4":"7328","ms5520-5":"1","ms5520-7":"6928","ms5520-9":"7250","ms5520-11":"7987","ms5520-13":"1"},{"Metabolite":"1496.403@5.6952667","ms5520-3":"1","ms5520-4":"10767","ms5520-5":"9578","ms5520-7":"1","ms5520-9":"10354","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"194.9867@2.3229332","ms5520-3":"1","ms5520-4":"17508","ms5520-5":"20197","ms5520-7":"1","ms5520-9":"1","ms5520-11":"21900","ms5520-13":"1"},{"Metabolite":"3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate","ms5520-3":"1","ms5520-4":"20422","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid","ms5520-3":"7678","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11161"},{"Metabolite":"4-Sulfolactone -2.3354669","ms5520-3":"1","ms5520-4":"1","ms5520-5":"21759","ms5520-7":"25262","ms5520-9":"1","ms5520-11":"32089","ms5520-13":"28429"},{"Metabolite":"71.9533@2.3389332","ms5520-3":"1","ms5520-4":"9239","ms5520-5":"19009","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"28881"},{"Metabolite":"73.9506@2.3325336","ms5520-3":"1","ms5520-4":"13600","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7779","ms5520-13":"10347"},{"Metabolite":"945.0198@2.2336667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5007","ms5520-7":"1","ms5520-9":"10958","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-Hydroxyrisperidone -1.6941334","ms5520-3":"34557","ms5520-4":"1","ms5520-5":"9775","ms5520-7":"16021","ms5520-9":"13504","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asp Cys -5.786266","ms5520-3":"1","ms5520-4":"5968","ms5520-5":"12315","ms5520-7":"65049","ms5520-9":"42103","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H13 Cl2 O6 S","ms5520-3":"1","ms5520-4":"12320","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5196","ms5520-13":"1"},{"Metabolite":"C14 H3 N S3","ms5520-3":"13558","ms5520-4":"1","ms5520-5":"40535","ms5520-7":"72493","ms5520-9":"22714","ms5520-11":"1","ms5520-13":"65767"},{"Metabolite":"C15 H2 O17 -5.957733","ms5520-3":"1","ms5520-4":"11904","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10482","ms5520-13":"1"},{"Metabolite":"C15 H3 N4 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12845","ms5520-7":"32904","ms5520-9":"33129","ms5520-11":"1","ms5520-13":"31065"},{"Metabolite":"C15 H32 N16","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"39676","ms5520-11":"1","ms5520-13":"21665"},{"Metabolite":"C20 H34 N7 O2 -1.6490667","ms5520-3":"1","ms5520-4":"26331","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6790","ms5520-11":"1","ms5520-13":"7748"},{"Metabolite":"C21 H Cl N O13 S5","ms5520-3":"13523","ms5520-4":"15641","ms5520-5":"14639","ms5520-7":"7372","ms5520-9":"1","ms5520-11":"12302","ms5520-13":"1"},{"Metabolite":"C3 H2 N2 O3 S","ms5520-3":"9627","ms5520-4":"1","ms5520-5":"15885","ms5520-7":"1","ms5520-9":"1","ms5520-11":"18745","ms5520-13":"16953"},{"Metabolite":"C48 H38 Cl2 N O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H35 Cl N5 S2","ms5520-3":"1","ms5520-4":"5072","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C53 H41 Cl N5 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H6 N4 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"12613","ms5520-9":"104346","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorobenside -2.2506666","ms5520-3":"17779","ms5520-4":"27110","ms5520-5":"1","ms5520-7":"19625","ms5520-9":"1","ms5520-11":"1","ms5520-13":"28111"},{"Metabolite":"Cinnavalininate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"44828"},{"Metabolite":"Diphenylcarbazide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"89015","ms5520-13":"1"},{"Metabolite":"D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol","ms5520-3":"8052","ms5520-4":"1","ms5520-5":"7501","ms5520-7":"7834","ms5520-9":"1","ms5520-11":"8471","ms5520-13":"1"},{"Metabolite":"Endothal","ms5520-3":"36540","ms5520-4":"1","ms5520-5":"16865","ms5520-7":"9978","ms5520-9":"38212","ms5520-11":"1","ms5520-13":"18232"},{"Metabolite":"Epicatechin 5,7,3'-trimethyl ether","ms5520-3":"1","ms5520-4":"21743","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"34057","ms5520-13":"1"},{"Metabolite":"L-Urobilin -1.5023334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"514767","ms5520-11":"20912","ms5520-13":"52509"},{"Metabolite":"MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy","ms5520-3":"99358","ms5520-4":"1","ms5520-5":"1","ms5520-7":"97099","ms5520-9":"6591","ms5520-11":"1","ms5520-13":"35673"},{"Metabolite":"Multifidol -1.2563999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenyl acetate","ms5520-3":"1","ms5520-4":"21206","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7102","ms5520-13":"1"},{"Metabolite":"Secogalioside -0.94873327","ms5520-3":"216953","ms5520-4":"74486","ms5520-5":"1","ms5520-7":"48619","ms5520-9":"82461","ms5520-11":"1","ms5520-13":"22058"},{"Metabolite":"Sudan Red 7B","ms5520-3":"1","ms5520-4":"7178","ms5520-5":"8847","ms5520-7":"9162","ms5520-9":"6469","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tropolone -1.0264","ms5520-3":"31818","ms5520-4":"1","ms5520-5":"14011","ms5520-7":"30640","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Vinyl fluoride","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10058","ms5520-7":"1","ms5520-9":"8097","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"12794","ms5520-9":"1","ms5520-11":"8199","ms5520-13":"1"},{"Metabolite":"1038.831@5.682286","ms5520-3":"7700","ms5520-4":"6244","ms5520-5":"1","ms5520-7":"6815","ms5520-9":"1","ms5520-11":"7875","ms5520-13":"1"},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.2933571","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"21044"},{"Metabolite":"1140.8112@5.6804996","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6027","ms5520-9":"1","ms5520-11":"10683","ms5520-13":"1"},{"Metabolite":"1167.7979@5.7069287","ms5520-3":"1","ms5520-4":"12979","ms5520-5":"17998","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12486","ms5520-13":"24158"},{"Metabolite":"1372.5361@2.3447144","ms5520-3":"1","ms5520-4":"6405","ms5520-5":"7858","ms5520-7":"7426","ms5520-9":"8284","ms5520-11":"5358","ms5520-13":"1"},{"Metabolite":"1373.539@2.2477858","ms5520-3":"6170","ms5520-4":"5554","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7576","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1414.289@2.3144286","ms5520-3":"1","ms5520-4":"12398","ms5520-5":"9707","ms5520-7":"7679","ms5520-9":"6654","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1546.3975@5.691143","ms5520-3":"6893","ms5520-4":"1","ms5520-5":"5180","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6366","ms5520-13":"1"},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate -2.7582858","ms5520-3":"16280","ms5520-4":"1","ms5520-5":"70132","ms5520-7":"33735","ms5520-9":"1","ms5520-11":"1","ms5520-13":"332611"},{"Metabolite":"2'-Hydroxy-2,4',6'-trimethoxychalcone","ms5520-3":"1","ms5520-4":"27486","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"38275","ms5520-13":"1"},{"Metabolite":"2-Naphthalenesulfonic acid","ms5520-3":"6653","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"34:6(16Z,19Z,22Z,25Z,28Z,31Z)","ms5520-3":"12778","ms5520-4":"1","ms5520-5":"16860","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"23489"},{"Metabolite":"3-Deoxyguanosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9862","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Methylhistamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"35181","ms5520-7":"1","ms5520-9":"1","ms5520-11":"34215","ms5520-13":"40774"},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8052","ms5520-13":"22990"},{"Metabolite":"577.9658@1.4274285","ms5520-3":"1","ms5520-4":"9456","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6,8-Dihydroxypurine -2.4969285","ms5520-3":"1","ms5520-4":"30966","ms5520-5":"1","ms5520-7":"1","ms5520-9":"19604","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Methylxanthine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1275240","ms5520-9":"1","ms5520-11":"1","ms5520-13":"619368"},{"Metabolite":"946.0185@2.254357","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6932","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8745","ms5520-13":"1"},{"Metabolite":"997.8292@5.7090716","ms5520-3":"37893","ms5520-4":"28852","ms5520-5":"23037","ms5520-7":"30150","ms5520-9":"24356","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Allopregnanalone sulfate","ms5520-3":"15604","ms5520-4":"1","ms5520-5":"12367","ms5520-7":"10422","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8383"},{"Metabolite":"C13 H13 N O5 S","ms5520-3":"1","ms5520-4":"532719","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H22 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9245","ms5520-7":"5172","ms5520-9":"24057","ms5520-11":"1","ms5520-13":"7327"},{"Metabolite":"C17 H7 N O4 S2","ms5520-3":"1","ms5520-4":"16792","ms5520-5":"1","ms5520-7":"5964","ms5520-9":"17988","ms5520-11":"1","ms5520-13":"13392"},{"Metabolite":"C18 H2 Cl2 N O14 S5","ms5520-3":"1","ms5520-4":"13289","ms5520-5":"1","ms5520-7":"6752","ms5520-9":"9322","ms5520-11":"14219","ms5520-13":"1"},{"Metabolite":"C18 H27 Cl3 O13 S","ms5520-3":"1","ms5520-4":"100556","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18637"},{"Metabolite":"C20 H2 N2 O18 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"12129","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H9 N O S","ms5520-3":"11474","ms5520-4":"8931","ms5520-5":"6183","ms5520-7":"5405","ms5520-9":"30588","ms5520-11":"6736","ms5520-13":"12137"},{"Metabolite":"C21 H3 Cl O18 S5","ms5520-3":"12762","ms5520-4":"1","ms5520-5":"11522","ms5520-7":"10105","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H9 N O7","ms5520-3":"1","ms5520-4":"7417","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"13913","ms5520-13":"1"},{"Metabolite":"C3 H6 Cl2 N O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H27 N2 S2","ms5520-3":"12140","ms5520-4":"1","ms5520-5":"1","ms5520-7":"19350","ms5520-9":"10719","ms5520-11":"1","ms5520-13":"14824"},{"Metabolite":"C50 H88 Cl N7 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9479","ms5520-13":"18503"},{"Metabolite":"C57 H30 Cl2 N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H7 N O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"82638","ms5520-11":"1","ms5520-13":"96342"},{"Metabolite":"C7 H10 Cl2 N2 O3 S4","ms5520-3":"1","ms5520-4":"28677","ms5520-5":"61113","ms5520-7":"1","ms5520-9":"1","ms5520-11":"31745","ms5520-13":"1"},{"Metabolite":"C7 H8 N O4 S","ms5520-3":"1","ms5520-4":"115068","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"97620"},{"Metabolite":"C8 H10 N O4","ms5520-3":"12642","ms5520-4":"1","ms5520-5":"16940","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H16 N3 O S2","ms5520-3":"1","ms5520-4":"17034","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7317","ms5520-11":"1","ms5520-13":"16193"},{"Metabolite":"C9 H4 N2 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"50052","ms5520-7":"21277","ms5520-9":"14473","ms5520-11":"1","ms5520-13":"20403"},{"Metabolite":"Dihydroxycarteolol M2","ms5520-3":"12149","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10035","ms5520-11":"1","ms5520-13":"10235"},{"Metabolite":"Epicatechin 5,7,3'-trimethyl ether -2.3925717","ms5520-3":"19371","ms5520-4":"25054","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epigallocatechin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"475275","ms5520-9":"721047","ms5520-11":"1","ms5520-13":"60799"},{"Metabolite":"Gardenoside","ms5520-3":"27149","ms5520-4":"1","ms5520-5":"14659","ms5520-7":"5721","ms5520-9":"34690","ms5520-11":"1","ms5520-13":"5417"},{"Metabolite":"Glu Arg Glu","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"29221","ms5520-11":"1","ms5520-13":"10329"},{"Metabolite":"Inumakilactone A glycoside -1.1206429","ms5520-3":"90723","ms5520-4":"1","ms5520-5":"1","ms5520-7":"30878","ms5520-9":"47847","ms5520-11":"1","ms5520-13":"22148"},{"Metabolite":"lithocholic acid sulfate","ms5520-3":"221772","ms5520-4":"1","ms5520-5":"1","ms5520-7":"142931","ms5520-9":"16632","ms5520-11":"1","ms5520-13":"84136"},{"Metabolite":"Mephenesin","ms5520-3":"67571","ms5520-4":"260688","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"75328"},{"Metabolite":"p-Cresol sulfate","ms5520-3":"16734","ms5520-4":"7051","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"25729"},{"Metabolite":"pedilstatin","ms5520-3":"17935","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"15738","ms5520-11":"1","ms5520-13":"11741"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z)) -1.3383572","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"63588","ms5520-11":"1","ms5520-13":"20275"},{"Metabolite":"phenylglycol 3-O-sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11426","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11276"},{"Metabolite":"Rehmaionoside C","ms5520-3":"7919","ms5520-4":"6327","ms5520-5":"10383","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tetranor-PGF1alpha","ms5520-3":"36954","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11210","ms5520-13":"1"},{"Metabolite":"Thiodiacetic acid sulfoxide -1.1063572","ms5520-3":"1","ms5520-4":"111187","ms5520-5":"1","ms5520-7":"231103","ms5520-9":"49441","ms5520-11":"1","ms5520-13":"53636"},{"Metabolite":"Thiodiacetic acid sulfoxide -2.7902145","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"141657","ms5520-11":"1","ms5520-13":"182885"},{"Metabolite":"Triterpenoid","ms5520-3":"37116","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6939","ms5520-11":"6478","ms5520-13":"12516"},{"Metabolite":"1329.0353@2.2724617","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8134","ms5520-13":"1"},{"Metabolite":"1346.0424@2.2858462","ms5520-3":"1","ms5520-4":"5625","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5912","ms5520-13":"1"},{"Metabolite":"1427.5417@2.2960768","ms5520-3":"9761","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7364","ms5520-13":"5334"},{"Metabolite":"1428.4115@5.692769","ms5520-3":"11276","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7092","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10049"},{"Metabolite":"1519.0624@5.6945376","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7775","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6852"},{"Metabolite":"1596.7314@5.6930003","ms5520-3":"10970","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6860","ms5520-13":"1"},{"Metabolite":"1632.3802@5.6923075","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5630","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7522","ms5520-13":"1"},{"Metabolite":"1'-Acetoxyeugenol acetate","ms5520-3":"1","ms5520-4":"14931","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5872"},{"Metabolite":"1-Naphthalenesulfonic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12100","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone","ms5520-3":"1","ms5520-4":"7578","ms5520-5":"1","ms5520-7":"5756","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"20-hydroxy-PGE2","ms5520-3":"13046","ms5520-4":"93483","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"36403","ms5520-13":"1"},{"Metabolite":"217.8613@7.642539","ms5520-3":"1","ms5520-4":"8203","ms5520-5":"10995","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9468"},{"Metabolite":"2-Pyridyl hydroxymethane sulfonic acid -1.5127691","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11522","ms5520-9":"33326","ms5520-11":"1","ms5520-13":"44012"},{"Metabolite":"3-?-hydroxyandrost-5-en-17-one sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"56113"},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"22694","ms5520-11":"1","ms5520-13":"15397"},{"Metabolite":"4-Hydroxy-2-quinolone -1.879154","ms5520-3":"1","ms5520-4":"1","ms5520-5":"36258","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15079","ms5520-13":"33903"},{"Metabolite":"5-(3-Buten-1-ynyl)-2,2'-bithiophene","ms5520-3":"36502","ms5520-4":"1","ms5520-5":"67060","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"48007"},{"Metabolite":"5-Fluoromuconolactone","ms5520-3":"26051","ms5520-4":"1","ms5520-5":"38991","ms5520-7":"1","ms5520-9":"70388","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-O-Methylvisamminol","ms5520-3":"1","ms5520-4":"7084","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9031","ms5520-13":"9245"},{"Metabolite":"646.1375@1.0756923","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5375"},{"Metabolite":"7-Sulfocholic acid -1.8697693","ms5520-3":"40357","ms5520-4":"1","ms5520-5":"13394","ms5520-7":"15577","ms5520-9":"8855","ms5520-11":"1","ms5520-13":"11262"},{"Metabolite":"80.9645@3.090154","ms5520-3":"1","ms5520-4":"1","ms5520-5":"30745","ms5520-7":"51036","ms5520-9":"15683","ms5520-11":"1","ms5520-13":"51829"},{"Metabolite":"9,10-epoxy-13-hydroxy-11-octadecenoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8280","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acetylshikonin -1.1595384","ms5520-3":"1","ms5520-4":"27631","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9821","ms5520-11":"7072","ms5520-13":"1"},{"Metabolite":"Acetylshikonin -1.3303845","ms5520-3":"1","ms5520-4":"32664","ms5520-5":"12284","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asn-Trp-OH","ms5520-3":"9839","ms5520-4":"1","ms5520-5":"8583","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Auricularine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7673","ms5520-9":"5087","ms5520-11":"1","ms5520-13":"9502"},{"Metabolite":"Boc-Asn","ms5520-3":"1","ms5520-4":"26795","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14810","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H19 Cl N16","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8270","ms5520-7":"1","ms5520-9":"1","ms5520-11":"16172","ms5520-13":"1"},{"Metabolite":"C10 H3 N4 O8 S","ms5520-3":"23569","ms5520-4":"1","ms5520-5":"28749","ms5520-7":"17628","ms5520-9":"33454","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H40 N9 O4 S","ms5520-3":"13330","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11260","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H36 N2 O2 S3","ms5520-3":"1","ms5520-4":"7498","ms5520-5":"6426","ms5520-7":"5675","ms5520-9":"5147","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H5 Cl N3 O19","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12946","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H8 Cl2 N7","ms5520-3":"1","ms5520-4":"40364","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H32 N4 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"43407","ms5520-7":"1","ms5520-9":"21159","ms5520-11":"1","ms5520-13":"20273"},{"Metabolite":"C25 H17 N2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5710","ms5520-13":"1"},{"Metabolite":"C26 H13 Cl3 N5","ms5520-3":"1","ms5520-4":"17424","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H18 Cl N8 O25 S","ms5520-3":"21709","ms5520-4":"1","ms5520-5":"1","ms5520-7":"44586","ms5520-9":"1","ms5520-11":"23532","ms5520-13":"32883"},{"Metabolite":"C31 H12 N2","ms5520-3":"5294","ms5520-4":"6394","ms5520-5":"8254","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H5 N5 O12 S4","ms5520-3":"1","ms5520-4":"6481","ms5520-5":"1","ms5520-7":"6677","ms5520-9":"1","ms5520-11":"9694","ms5520-13":"1"},{"Metabolite":"C32 H70 N8 O5 S5","ms5520-3":"11589","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5995","ms5520-9":"6590","ms5520-11":"1","ms5520-13":"5451"},{"Metabolite":"C34 H27 N8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18388","ms5520-11":"1","ms5520-13":"7723"},{"Metabolite":"C42 H70 O10 S2","ms5520-3":"17583","ms5520-4":"1","ms5520-5":"1","ms5520-7":"10723","ms5520-9":"9866","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C47 H29 Cl N5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H5 N3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H8 O6 S","ms5520-3":"1","ms5520-4":"31399","ms5520-5":"31404","ms5520-7":"453661","ms5520-9":"242850","ms5520-11":"1","ms5520-13":"60950"},{"Metabolite":"C8 H3 N2 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"21754","ms5520-7":"1","ms5520-9":"40591","ms5520-11":"18430","ms5520-13":"24514"},{"Metabolite":"Deidaclin","ms5520-3":"1","ms5520-4":"35778","ms5520-5":"1","ms5520-7":"8064","ms5520-9":"5516","ms5520-11":"1","ms5520-13":"9946"},{"Metabolite":"Dibutyl succinate -1.5624617","ms5520-3":"1","ms5520-4":"17333","ms5520-5":"19592","ms5520-7":"1","ms5520-9":"1","ms5520-11":"17101","ms5520-13":"1"},{"Metabolite":"Hydroxytinidazole glucuronide","ms5520-3":"6404","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7907","ms5520-11":"7896","ms5520-13":"1"},{"Metabolite":"L-alpha-glutamyl-L-hydroxyproline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"13328","ms5520-7":"12766","ms5520-9":"12769","ms5520-11":"1","ms5520-13":"15025"},{"Metabolite":"Liquiritigenin","ms5520-3":"43143","ms5520-4":"100720","ms5520-5":"6111","ms5520-7":"1","ms5520-9":"20866","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Maleic hydrazide","ms5520-3":"1","ms5520-4":"46536","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"37939","ms5520-13":"34869"},{"Metabolite":"m-Trifluoromethylhippuric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10446","ms5520-7":"1","ms5520-9":"27525","ms5520-11":"12945","ms5520-13":"38155"},{"Metabolite":"Myclozolin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"15962","ms5520-9":"1","ms5520-11":"1","ms5520-13":"31859"},{"Metabolite":"Orotidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"25653","ms5520-9":"1","ms5520-11":"1","ms5520-13":"36262"},{"Metabolite":"Thiodiacetic acid sulfoxide -2.3166153","ms5520-3":"8092","ms5520-4":"1","ms5520-5":"8511","ms5520-7":"1","ms5520-9":"15210","ms5520-11":"14480","ms5520-13":"1"},{"Metabolite":"Tricyclodehydroisohumulone","ms5520-3":"1","ms5520-4":"13993","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"59158","ms5520-13":"1"},{"Metabolite":"Trp Tyr Phe","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"26547","ms5520-11":"1","ms5520-13":"11517"},{"Metabolite":"W123 -1.4343846","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"16972","ms5520-13":"1"},{"Metabolite":"Zindoxifene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Zingerone","ms5520-3":"24236","ms5520-4":"1","ms5520-5":"10483","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate","ms5520-3":"1","ms5520-4":"115702","ms5520-5":"16355","ms5520-7":"65782","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15963"},{"Metabolite":"1,3,7-Trimethyluric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1005.6209@5.7705836","ms5520-3":"1","ms5520-4":"6390","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6340","ms5520-13":"9730"},{"Metabolite":"1043.2505@1.0094167","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1072.8248@5.6774173","ms5520-3":"12838","ms5520-4":"5058","ms5520-5":"5212","ms5520-7":"6596","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1147.8215@5.6850834","ms5520-3":"5179","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7274","ms5520-9":"10588","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1179.125@5.6901665","ms5520-3":"1","ms5520-4":"6378","ms5520-5":"8479","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5938","ms5520-13":"5194"},{"Metabolite":"11S-hydroxy-hexadecanoic acid","ms5520-3":"16604","ms5520-4":"9403","ms5520-5":"1","ms5520-7":"1","ms5520-9":"43838","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1301.7894@5.6944165","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"27035","ms5520-13":"28697"},{"Metabolite":"1351.7837@5.6929164","ms5520-3":"1","ms5520-4":"6601","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14174","ms5520-13":"5783"},{"Metabolite":"1401.0374@2.3385832","ms5520-3":"7482","ms5520-4":"10942","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13260","ms5520-11":"7570","ms5520-13":"5595"},{"Metabolite":"1415.2811@2.287","ms5520-3":"5742","ms5520-4":"7551","ms5520-5":"6814","ms5520-7":"1","ms5520-9":"6642","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1424.0463@2.2321668","ms5520-3":"8602","ms5520-4":"7760","ms5520-5":"1","ms5520-7":"6122","ms5520-9":"1","ms5520-11":"9552","ms5520-13":"1"},{"Metabolite":"1587.0504@5.691667","ms5520-3":"1","ms5520-4":"6639","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6123","ms5520-13":"1"},{"Metabolite":"1-Naphthalenesulfonic acid -2.0916667","ms5520-3":"10060","ms5520-4":"6416","ms5520-5":"11042","ms5520-7":"18460","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-dinor Thromboxane B1","ms5520-3":"357438","ms5520-4":"7462","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,4-DP -2.916167","ms5520-3":"1","ms5520-4":"1","ms5520-5":"18428","ms5520-7":"1","ms5520-9":"21938","ms5520-11":"1","ms5520-13":"107760"},{"Metabolite":"2',5'-Dichloro-2-biphenylol -1.1074167","ms5520-3":"1","ms5520-4":"21374","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"23097"},{"Metabolite":"220.8533@2.116917","ms5520-3":"57516","ms5520-4":"128655","ms5520-5":"1","ms5520-7":"16514","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,5-seco-Dopa","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9087","ms5520-11":"5284","ms5520-13":"24068"},{"Metabolite":"436.2825@1.245","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"30954","ms5520-11":"9410","ms5520-13":"1"},{"Metabolite":"4-Hydroxyethinylestradiol -1.1120001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Methylumbelliferyl sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"20259","ms5520-7":"50249","ms5520-9":"1","ms5520-11":"1","ms5520-13":"37480"},{"Metabolite":"506.0577@1.1045833","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5262","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14218","ms5520-13":"1"},{"Metabolite":"6-hydroxy caproic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"71.9534@2.1950834","ms5520-3":"1","ms5520-4":"1","ms5520-5":"23204","ms5520-7":"1","ms5520-9":"45738","ms5520-11":"12775","ms5520-13":"10777"},{"Metabolite":"905.6834@5.7690005","ms5520-3":"7584","ms5520-4":"1","ms5520-5":"7504","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"944.5203@2.2829165","ms5520-3":"1","ms5520-4":"6288","ms5520-5":"1","ms5520-7":"7206","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-hydroxy-hexadecan-1,16-dioic acid","ms5520-3":"148979","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"28088","ms5520-13":"1"},{"Metabolite":"Angolensic Acid, Methyl Ester -1.1289166","ms5520-3":"112629","ms5520-4":"1","ms5520-5":"30468","ms5520-7":"1","ms5520-9":"6331","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Azafenidin","ms5520-3":"1","ms5520-4":"11848","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5823","ms5520-13":"1"},{"Metabolite":"bayogenin 3-O-cellobioside","ms5520-3":"6445","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5391","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benzal chloride","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"28873","ms5520-9":"167579","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H Cl N3 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6361","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H24 O6","ms5520-3":"1","ms5520-4":"15988","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6603","ms5520-13":"23119"},{"Metabolite":"C21 H4 Cl3 N8 O4","ms5520-3":"1","ms5520-4":"244260","ms5520-5":"22886","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16985"},{"Metabolite":"C21 H40 Cl N O3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13687","ms5520-11":"1","ms5520-13":"29088"},{"Metabolite":"C22 H8 N9 O2","ms5520-3":"8801","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8263","ms5520-9":"1","ms5520-11":"6809","ms5520-13":"6103"},{"Metabolite":"C33 H12 N10 O27","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5838","ms5520-11":"1","ms5520-13":"7939"},{"Metabolite":"C35 H35 N S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18800","ms5520-11":"1","ms5520-13":"9381"},{"Metabolite":"C36 H40 N4 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11994","ms5520-11":"1","ms5520-13":"7164"},{"Metabolite":"C4 H2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H27 N5 O S2","ms5520-3":"18783","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9068","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C47 H95 Cl2 N6 O11","ms5520-3":"1","ms5520-4":"6508","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7286","ms5520-13":"1"},{"Metabolite":"C51 H74 N4 O4 S","ms5520-3":"11746","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6608","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5417"},{"Metabolite":"C6 H4 Cl O S3 -2.44075","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H2 O7 S3","ms5520-3":"1","ms5520-4":"18245","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"26654","ms5520-13":"1"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.9145832","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9546","ms5520-7":"8524","ms5520-9":"1","ms5520-11":"1","ms5520-13":"50376"},{"Metabolite":"Cortancyl","ms5520-3":"8986","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Biotin","ms5520-3":"7803","ms5520-4":"6034","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6020","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Debromoaplysiatoxin","ms5520-3":"6260","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"303105","ms5520-11":"1","ms5520-13":"78334"},{"Metabolite":"GW 842166X","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"36579","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Haginin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6371","ms5520-13":"1"},{"Metabolite":"L-alpha-Aspartyl-L-hydroxyproline","ms5520-3":"1","ms5520-4":"14835","ms5520-5":"5532","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10162","ms5520-13":"15141"},{"Metabolite":"Mequitazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9886","ms5520-7":"1","ms5520-9":"17429","ms5520-11":"1","ms5520-13":"86885"},{"Metabolite":"Microlenin","ms5520-3":"30820","ms5520-4":"1","ms5520-5":"1","ms5520-7":"28120","ms5520-9":"1","ms5520-11":"1","ms5520-13":"26516"},{"Metabolite":"N-Nitrosoproline","ms5520-3":"1","ms5520-4":"60781","ms5520-5":"12678","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11350"},{"Metabolite":"PGI2-EA","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"20745","ms5520-11":"1","ms5520-13":"9743"},{"Metabolite":"Polygonolide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12713","ms5520-7":"1","ms5520-9":"14723","ms5520-11":"11401","ms5520-13":"1"},{"Metabolite":"Sarmentosin epoxide","ms5520-3":"1","ms5520-4":"11512","ms5520-5":"11249","ms5520-7":"49111","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"sec-o-Glucosylhamaudol -2.1016667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5478"},{"Metabolite":"Spirolaurenone","ms5520-3":"1","ms5520-4":"13699","ms5520-5":"25240","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12555"},{"Metabolite":"Thiodiacetic acid sulfoxide -1.4025","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"23235","ms5520-11":"1","ms5520-13":"21537"},{"Metabolite":"(23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol","ms5520-3":"8606","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11966"},{"Metabolite":"(E)-2-(Methoxycarbonylmethyl)butenedioate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10559","ms5520-7":"18046","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9982"},{"Metabolite":"1051.0299@2.2897272","ms5520-3":"7735","ms5520-4":"5908","ms5520-5":"1","ms5520-7":"8226","ms5520-9":"12492","ms5520-11":"1","ms5520-13":"5662"},{"Metabolite":"1065.8167@5.6714544","ms5520-3":"1","ms5520-4":"1","ms5520-5":"19509","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1208.7979@5.698364","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6791","ms5520-7":"1","ms5520-9":"6044","ms5520-11":"8848","ms5520-13":"5284"},{"Metabolite":"1292.4423@5.6953635","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8172","ms5520-7":"1","ms5520-9":"10020","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1373.0364@2.3142726","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7828","ms5520-7":"10920","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1398.0461@2.2696364","ms5520-3":"5598","ms5520-4":"5723","ms5520-5":"1","ms5520-7":"6637","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8230"},{"Metabolite":"1401.0374@2.2316363","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5318","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1411.7955@2.2974548","ms5520-3":"5487","ms5520-4":"8023","ms5520-5":"7458","ms5520-7":"7112","ms5520-9":"6646","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1415.0406@2.3385456","ms5520-3":"6429","ms5520-4":"1","ms5520-5":"5930","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8090"},{"Metabolite":"1437.7632@5.6915455","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"10483","ms5520-9":"21876","ms5520-11":"1","ms5520-13":"21351"},{"Metabolite":"1505.751@5.691818","ms5520-3":"1","ms5520-4":"18535","ms5520-5":"10944","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10989","ms5520-13":"18318"},{"Metabolite":"1507.7358@5.692909","ms5520-3":"6813","ms5520-4":"1","ms5520-5":"5313","ms5520-7":"6840","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6730"},{"Metabolite":"158.9081@0.76900005","ms5520-3":"20394","ms5520-4":"1","ms5520-5":"13021","ms5520-7":"1","ms5520-9":"11930","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1637.0487@5.6921816","ms5520-3":"5160","ms5520-4":"5274","ms5520-5":"5916","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6882"},{"Metabolite":"19-hydroxy-Resolvin E1","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"19154","ms5520-9":"25219","ms5520-11":"1","ms5520-13":"27314"},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"29427","ms5520-9":"72947","ms5520-11":"8234","ms5520-13":"21893"},{"Metabolite":"2,2-Dimethyl Succinic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14517"},{"Metabolite":"2-Amino-2-deoxyisochorismate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"22250","ms5520-9":"1","ms5520-11":"1","ms5520-13":"37933"},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13243","ms5520-9":"12027","ms5520-11":"1","ms5520-13":"10386"},{"Metabolite":"2E,4E,8E,10E-Dodecatetraenedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9573"},{"Metabolite":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5998","ms5520-9":"8151","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,4'-Biphenyldithiol","ms5520-3":"10067","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Sulfobenzaldehyde","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16827","ms5520-9":"20410","ms5520-11":"1","ms5520-13":"30579"},{"Metabolite":"4-Sulfolactone -2.2556365","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12813","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"526.0244@1.4272727","ms5520-3":"1","ms5520-4":"10585","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxyconiferaldehyde","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-O-Feruloylquinic acid -2.915091","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9783","ms5520-7":"1","ms5520-9":"19359","ms5520-11":"1","ms5520-13":"164242"},{"Metabolite":"958.9766@2.3154545","ms5520-3":"9389","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"20094","ms5520-11":"11955","ms5520-13":"12596"},{"Metabolite":"969.2328@1.0124545","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-cis-Retinoic acid","ms5520-3":"1","ms5520-4":"8248","ms5520-5":"1","ms5520-7":"1","ms5520-9":"17584","ms5520-11":"9886","ms5520-13":"1"},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid -1.2605456","ms5520-3":"12792","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5707","ms5520-13":"6756"},{"Metabolite":"Arabinosylhypoxanthine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asn Asp","ms5520-3":"12376","ms5520-4":"1","ms5520-5":"17769","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13261"},{"Metabolite":"Bismuth subsalicylate","ms5520-3":"1","ms5520-4":"9448","ms5520-5":"19810","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10839","ms5520-13":"1"},{"Metabolite":"C10 H2 N4 O11 S -5.6503644","ms5520-3":"1","ms5520-4":"14325","ms5520-5":"1","ms5520-7":"13250","ms5520-9":"1","ms5520-11":"19607","ms5520-13":"1"},{"Metabolite":"C14 H2 O S5","ms5520-3":"1","ms5520-4":"15923","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13145"},{"Metabolite":"C14 H4 N O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"26538","ms5520-7":"72064","ms5520-9":"1","ms5520-11":"1","ms5520-13":"26502"},{"Metabolite":"C18 H Cl N O11 S5","ms5520-3":"1","ms5520-4":"13941","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14753","ms5520-13":"18323"},{"Metabolite":"C18 H Cl N3","ms5520-3":"10435","ms5520-4":"1","ms5520-5":"28409","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H49 Cl N O4 S2","ms5520-3":"5076","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"21367","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H3 Cl","ms5520-3":"7982","ms5520-4":"1","ms5520-5":"5764","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6060"},{"Metabolite":"C26 H39 Cl O4","ms5520-3":"27949","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"64009","ms5520-11":"1","ms5520-13":"16210"},{"Metabolite":"C32 H23 N8 O S","ms5520-3":"62335","ms5520-4":"1","ms5520-5":"1","ms5520-7":"40105","ms5520-9":"1","ms5520-11":"1","ms5520-13":"29000"},{"Metabolite":"C4 H9 Cl2 N O5","ms5520-3":"1","ms5520-4":"12060","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H42 Cl2 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H64 N4 O S3","ms5520-3":"9905","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8829","ms5520-9":"8873","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H86 O S4","ms5520-3":"1","ms5520-4":"6567","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H7 Cl2 N O3 -2.1808183","ms5520-3":"1","ms5520-4":"1","ms5520-5":"13335","ms5520-7":"1","ms5520-9":"1","ms5520-11":"18016","ms5520-13":"1"},{"Metabolite":"C54 H42 Cl2 N5 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorphenesin -2.7385454","ms5520-3":"1","ms5520-4":"18310","ms5520-5":"1","ms5520-7":"84873","ms5520-9":"27470","ms5520-11":"1","ms5520-13":"28114"},{"Metabolite":"D1927","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dinoflagellate luciferin","ms5520-3":"14626","ms5520-4":"1","ms5520-5":"10057","ms5520-7":"5365","ms5520-9":"46081","ms5520-11":"1","ms5520-13":"69672"},{"Metabolite":"D-Phenyllactic acid","ms5520-3":"35490","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-365260","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-glycyl-L-hydroxyproline","ms5520-3":"1","ms5520-4":"40879","ms5520-5":"8205","ms5520-7":"1","ms5520-9":"10722","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Urobilin","ms5520-3":"10976","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"24543","ms5520-13":"91771"},{"Metabolite":"L-Urobilin -5.948636","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"18081","ms5520-13":"1"},{"Metabolite":"Mesobilirubinogen","ms5520-3":"1","ms5520-4":"1","ms5520-5":"27112","ms5520-7":"1","ms5520-9":"187144","ms5520-11":"5431","ms5520-13":"279647"},{"Metabolite":"MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo","ms5520-3":"13942","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7861"},{"Metabolite":"pedilstatin -0.96036357","ms5520-3":"6566","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8659","ms5520-11":"1","ms5520-13":"5275"},{"Metabolite":"Picein","ms5520-3":"6857","ms5520-4":"16704","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7935"},{"Metabolite":"Populin -1.6078182","ms5520-3":"7611","ms5520-4":"8696","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22445"},{"Metabolite":"Ptilosteroid A","ms5520-3":"10910","ms5520-4":"1","ms5520-5":"11940","ms5520-7":"1","ms5520-9":"22988","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ptilosteroid C","ms5520-3":"22702","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12903","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Salicin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"28054","ms5520-7":"108460","ms5520-9":"1","ms5520-11":"1","ms5520-13":"28727"},{"Metabolite":"Scopolin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10860","ms5520-7":"24173","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10882"},{"Metabolite":"Tributyrin","ms5520-3":"24476","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11868","ms5520-11":"501493","ms5520-13":"1"},{"Metabolite":"Tyr Phe Gln","ms5520-3":"5233","ms5520-4":"6521","ms5520-5":"7821","ms5520-7":"5962","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr Thr Lys","ms5520-3":"9404","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5533","ms5520-9":"5288","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Xanthosine -2.994909","ms5520-3":"1","ms5520-4":"5827","ms5520-5":"8892","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate","ms5520-3":"1","ms5520-4":"65354","ms5520-5":"18693","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15670","ms5520-13":"1"},{"Metabolite":"(ѩ8-gingerol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6391","ms5520-11":"13364","ms5520-13":"1"},{"Metabolite":"1004.8368@5.6709003","ms5520-3":"6250","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1016.2309@1.0092","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10-dodecynoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9350","ms5520-13":"1"},{"Metabolite":"1147.8207@5.7096","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6491","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11137","ms5520-13":"1"},{"Metabolite":"1247.1143@5.6871996","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10100","ms5520-13":"10010"},{"Metabolite":"1319.0352@2.3173997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5245","ms5520-7":"6023","ms5520-9":"1","ms5520-11":"8872","ms5520-13":"1"},{"Metabolite":"1360.4283@5.6947","ms5520-3":"8221","ms5520-4":"1","ms5520-5":"5408","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1372.0406@2.2437","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7463","ms5520-13":"5745"},{"Metabolite":"1392.7722@5.6938004","ms5520-3":"6587","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9691"},{"Metabolite":"1397.0469@2.2784","ms5520-3":"10502","ms5520-4":"6427","ms5520-5":"12433","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1411.2906@2.3314","ms5520-3":"1","ms5520-4":"5449","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8382"},{"Metabolite":"1426.5446@2.2176","ms5520-3":"1","ms5520-4":"7124","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1428.042@2.2612","ms5520-3":"1","ms5520-4":"5528","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1451.0778@5.6954","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5434","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1564.3918@5.6904","ms5520-3":"5405","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6702","ms5520-9":"6718","ms5520-11":"10382","ms5520-13":"1"},{"Metabolite":"1619.0613@5.6901007","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6679","ms5520-7":"6618","ms5520-9":"5477","ms5520-11":"1","ms5520-13":"6288"},{"Metabolite":"2,4-Dichloro-3-oxoadipate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"66985","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"217.8616@7.6937","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"15773","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15475"},{"Metabolite":"26-hydroxycholesterol 3-sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8510","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27848"},{"Metabolite":"284.953@1.1925001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9093","ms5520-7":"20319","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10939"},{"Metabolite":"2'-Deoxymugineic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8407","ms5520-7":"22628","ms5520-9":"9085","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Indanone oxime","ms5520-3":"1","ms5520-4":"10551","ms5520-5":"17845","ms5520-7":"1","ms5520-9":"1","ms5520-11":"31838","ms5520-13":"1"},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate","ms5520-3":"6511","ms5520-4":"1","ms5520-5":"8949","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14066"},{"Metabolite":"3-methyl-adipic acid","ms5520-3":"13254","ms5520-4":"1","ms5520-5":"23741","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"493.9426@1.4266999","ms5520-3":"1","ms5520-4":"81838","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Phosphopantothenoylcysteine -1.1252","ms5520-3":"15845","ms5520-4":"1","ms5520-5":"11520","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-O-Feruloylquinic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"23653","ms5520-11":"1","ms5520-13":"238998"},{"Metabolite":"6?-Methylprednisolone Acetate","ms5520-3":"6128","ms5520-4":"1","ms5520-5":"7297","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"701.7238@5.7713003","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14019"},{"Metabolite":"73.9505@2.1738","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5361","ms5520-7":"7011","ms5520-9":"34021","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"73.9507@2.2527","ms5520-3":"1","ms5520-4":"6916","ms5520-5":"1","ms5520-7":"13287","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Sulfocholic acid -1.3797001","ms5520-3":"36145","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"33293"},{"Metabolite":"7-Sulfocholic acid -1.4835","ms5520-3":"76382","ms5520-4":"1","ms5520-5":"1","ms5520-7":"80042","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22492"},{"Metabolite":"Acetylshikonin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acetylshikonin -1.4697","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"31945","ms5520-13":"1"},{"Metabolite":"Avenacin B-2","ms5520-3":"34054","ms5520-4":"1","ms5520-5":"1","ms5520-7":"23483","ms5520-9":"1","ms5520-11":"1","ms5520-13":"29906"},{"Metabolite":"Benzal chloride -7.2725005","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H10 Cl N O12 S4","ms5520-3":"1","ms5520-4":"12456","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H5 N O7 S","ms5520-3":"1","ms5520-4":"9075","ms5520-5":"31759","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6513","ms5520-13":"1"},{"Metabolite":"C12 H9 N2 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11821","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H4 N4 O S","ms5520-3":"13391","ms5520-4":"22965","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"19950","ms5520-13":"18263"},{"Metabolite":"C15 H5 N S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16406","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14062"},{"Metabolite":"C16 H N O8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6910","ms5520-9":"24633","ms5520-11":"1","ms5520-13":"22309"},{"Metabolite":"C16 H22 N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H3 N O2 S3 -0.9792","ms5520-3":"1","ms5520-4":"5298","ms5520-5":"1","ms5520-7":"75089","ms5520-9":"40507","ms5520-11":"1","ms5520-13":"10504"},{"Metabolite":"C17 H7 Cl O18","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10235","ms5520-13":"21596"},{"Metabolite":"C18 H O S2","ms5520-3":"10064","ms5520-4":"22791","ms5520-5":"23551","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10938"},{"Metabolite":"C19 H N2 O4 -2.8955998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9320","ms5520-9":"1","ms5520-11":"7857","ms5520-13":"25465"},{"Metabolite":"C20 H13 Cl N2 O20 S2","ms5520-3":"52074","ms5520-4":"44438","ms5520-5":"1","ms5520-7":"40829","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H8 Cl3 N O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H31 N3 O3 S4","ms5520-3":"10208","ms5520-4":"1","ms5520-5":"7545","ms5520-7":"1","ms5520-9":"9944","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H4 O23 S","ms5520-3":"1","ms5520-4":"12870","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5645","ms5520-11":"9401","ms5520-13":"1"},{"Metabolite":"C27 H31 N7 O5 S2","ms5520-3":"17972","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9488","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6326"},{"Metabolite":"C3 H2 Cl O -2.1999002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"19886","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H8 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8564","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9269"},{"Metabolite":"C3 H8 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"10807","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6408"},{"Metabolite":"C30 H2 N3 S2","ms5520-3":"1","ms5520-4":"34827","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H6 O27 S2","ms5520-3":"18053","ms5520-4":"1","ms5520-5":"26090","ms5520-7":"1","ms5520-9":"1","ms5520-11":"36936","ms5520-13":"1"},{"Metabolite":"C32 H43 N12 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14512","ms5520-11":"13015","ms5520-13":"1"},{"Metabolite":"C35 H35 N O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5117","ms5520-11":"1","ms5520-13":"30528"},{"Metabolite":"C36 H35 N O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12708"},{"Metabolite":"C39 H42 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18208","ms5520-11":"1","ms5520-13":"29988"},{"Metabolite":"C5 H6 Cl O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"22949","ms5520-11":"1","ms5520-13":"7739"},{"Metabolite":"C6 H8 N3 O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"14637","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9782","ms5520-13":"1"},{"Metabolite":"C8 H10 Cl O S3","ms5520-3":"6396","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9685","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H2 O2","ms5520-3":"8560","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5422"},{"Metabolite":"C8 H3 N O7 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"17208","ms5520-11":"1","ms5520-13":"7392"},{"Metabolite":"C9 H7 N5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"24151","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18057"},{"Metabolite":"CAY10561","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5456","ms5520-7":"1","ms5520-9":"17494","ms5520-11":"1","ms5520-13":"12821"},{"Metabolite":"Cyclohexylsulfamate","ms5520-3":"9822","ms5520-4":"1","ms5520-5":"11634","ms5520-7":"7960","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cytochalasin E","ms5520-3":"16769","ms5520-4":"1","ms5520-5":"1","ms5520-7":"14142","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7010"},{"Metabolite":"DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0)","ms5520-3":"15952","ms5520-4":"8035","ms5520-5":"7942","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydroxycarteolol M2 -2.9599998","ms5520-3":"8743","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14916"},{"Metabolite":"Dihydroxycarteolol M2 -3.3618","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Threitol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"113411","ms5520-7":"270101","ms5520-9":"1","ms5520-11":"1","ms5520-13":"136574"},{"Metabolite":"H 182/26","ms5520-3":"14706","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7110","ms5520-11":"1","ms5520-13":"6687"},{"Metabolite":"Hildgardtene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11178","ms5520-11":"1","ms5520-13":"51006"},{"Metabolite":"Inosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"17052","ms5520-11":"1","ms5520-13":"17770"},{"Metabolite":"iPF2?-IV","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6633","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lauryl hydrogen sulfate -2.4088","ms5520-3":"9437","ms5520-4":"10153","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6972","ms5520-13":"1"},{"Metabolite":"L-beta-aspartyl-L-alanine","ms5520-3":"1","ms5520-4":"393280","ms5520-5":"1","ms5520-7":"57245","ms5520-9":"19924","ms5520-11":"1","ms5520-13":"107294"},{"Metabolite":"L-beta-aspartyl-L-alanine -2.2725","ms5520-3":"1","ms5520-4":"140712","ms5520-5":"1","ms5520-7":"26933","ms5520-9":"12829","ms5520-11":"1","ms5520-13":"69165"},{"Metabolite":"Lys Lys Trp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13802","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Minosaminomycin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11926","ms5520-11":"8707","ms5520-13":"1"},{"Metabolite":"Phorate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"17196","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9934"},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -1.1098","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiodiacetic acid -1.7196001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"27560","ms5520-11":"1","ms5520-13":"23136"},{"Metabolite":"Thiodiacetic acid sulfoxide -2.2310998","ms5520-3":"9002","ms5520-4":"8765","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7421","ms5520-13":"1"},{"Metabolite":"TRIM","ms5520-3":"29571","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Val His Trp","ms5520-3":"22444","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11324","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Wightin","ms5520-3":"20758","ms5520-4":"19308","ms5520-5":"1","ms5520-7":"8131","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(+)-Eudesmin -0.9653334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9103"},{"Metabolite":"(R)-Lactate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16381"},{"Metabolite":"?,?-Trehalose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"23264","ms5520-7":"60356","ms5520-9":"1","ms5520-11":"1","ms5520-13":"26031"},{"Metabolite":"1156.466@5.6889997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid","ms5520-3":"8471","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1201.7905@5.6728883","ms5520-3":"20504","ms5520-4":"17569","ms5520-5":"1","ms5520-7":"13065","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12464"},{"Metabolite":"1224.4543@5.691","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5082"},{"Metabolite":"126.9537@2.2184446","ms5520-3":"8483","ms5520-4":"8046","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1372.539@2.2637777","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5556","ms5520-7":"1","ms5520-9":"7672","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1374.04@2.3076668","ms5520-3":"7260","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1413.0446@2.2667778","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7493","ms5520-9":"1","ms5520-11":"10720","ms5520-13":"1"},{"Metabolite":"1413.2925@2.2424443","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5442","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1460.423@5.690889","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10712","ms5520-13":"1"},{"Metabolite":"1569.0638@5.6927776","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6253","ms5520-13":"1"},{"Metabolite":"1614.389@5.6947775","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6991","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5826"},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"29839","ms5520-11":"1","ms5520-13":"14635"},{"Metabolite":"203.9368@0.9165555","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"222.8508@2.1146667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"45934","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,3'-Dimethoxybenzidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5380","ms5520-7":"1","ms5520-9":"6182","ms5520-11":"1","ms5520-13":"43786"},{"Metabolite":"3,6-dioxo-decanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7071","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7370"},{"Metabolite":"370.1338@2.4248886","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"21746","ms5520-9":"1","ms5520-11":"1","ms5520-13":"40256"},{"Metabolite":"3-Furoic acid","ms5520-3":"1","ms5520-4":"23437","ms5520-5":"7168","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8010","ms5520-13":"1"},{"Metabolite":"4-Sulfobenzyl alcohol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"16638","ms5520-11":"1","ms5520-13":"61384"},{"Metabolite":"5?-Cyprinolsulfate","ms5520-3":"8633","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13563","ms5520-11":"1","ms5520-13":"5676"},{"Metabolite":"5-Acetylamino-6-formylamino-3-methyluracil","ms5520-3":"12096","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11147","ms5520-11":"1","ms5520-13":"12241"},{"Metabolite":"5-Methyl-2-furaldehyde -1.1259999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"20342","ms5520-9":"24363","ms5520-11":"1","ms5520-13":"17096"},{"Metabolite":"617.761@5.7722225","ms5520-3":"1","ms5520-4":"8098","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9112","ms5520-13":"1"},{"Metabolite":"781.5309@1.1096667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10209","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6742"},{"Metabolite":"8-Dimethylallyllisetin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9769","ms5520-11":"1","ms5520-13":"12619"},{"Metabolite":"946.518@2.2936668","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5875","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acetic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8617","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"32615"},{"Metabolite":"Bisindolylmaleimide I","ms5520-3":"10655","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7242","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H19 Cl N4 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H20 N10 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"21856"},{"Metabolite":"C14 H6 N7 S4","ms5520-3":"8155","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H26 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"23110","ms5520-13":"1"},{"Metabolite":"C15 H3 N S2","ms5520-3":"18837","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H37 Cl N8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6838","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H18 Cl2 N2 O S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H19 N14 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6708"},{"Metabolite":"C17 H25 Cl3 O11 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H3 N3 O6","ms5520-3":"312102","ms5520-4":"1","ms5520-5":"67461","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"62192"},{"Metabolite":"C17 H7 Cl O18 -1.12","ms5520-3":"1","ms5520-4":"25371","ms5520-5":"1","ms5520-7":"14004","ms5520-9":"1","ms5520-11":"1","ms5520-13":"21361"},{"Metabolite":"C18 H Cl O3","ms5520-3":"1","ms5520-4":"5635","ms5520-5":"1","ms5520-7":"5778","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H14 Cl3 N S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H2 O15 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13290","ms5520-11":"1","ms5520-13":"5726"},{"Metabolite":"C27 H20 O3","ms5520-3":"6490","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8517","ms5520-9":"15337","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H42 Cl2 N12 S","ms5520-3":"1","ms5520-4":"5228","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6867","ms5520-11":"1","ms5520-13":"11120"},{"Metabolite":"C32 H37 O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6276","ms5520-9":"15652","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H18 Cl N16 O11 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13217","ms5520-11":"1","ms5520-13":"8582"},{"Metabolite":"C34 H31 N O8 S","ms5520-3":"16620","ms5520-4":"1","ms5520-5":"1","ms5520-7":"19617","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9368"},{"Metabolite":"C36 H59 N8","ms5520-3":"5315","ms5520-4":"8683","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H83 Cl2 N20 O3","ms5520-3":"1","ms5520-4":"6005","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8839","ms5520-13":"13719"},{"Metabolite":"C41 H25 N19 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H87 N O14 S2","ms5520-3":"67133","ms5520-4":"1","ms5520-5":"1","ms5520-7":"38188","ms5520-9":"1","ms5520-11":"1","ms5520-13":"37374"},{"Metabolite":"C54 H37 Cl N12 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H5 Cl S -2.336778","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"35170","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H13 Cl N O9 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"24552","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cefotaxime","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6418"},{"Metabolite":"Cinnavalininate -1.067","ms5520-3":"1","ms5520-4":"22832","ms5520-5":"20794","ms5520-7":"23485","ms5520-9":"1","ms5520-11":"12451","ms5520-13":"1"},{"Metabolite":"Cinncassiol C3","ms5520-3":"1","ms5520-4":"17678","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dichlormid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"20346","ms5520-11":"1","ms5520-13":"10384"},{"Metabolite":"Doisynoestrol -1.1116666","ms5520-3":"1","ms5520-4":"23570","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"37886","ms5520-13":"36318"},{"Metabolite":"Furafylline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ingenol 3,20-dibenzoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8737","ms5520-11":"1","ms5520-13":"14979"},{"Metabolite":"Inumakilactone A glycoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11730","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leupeptin","ms5520-3":"5253","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Makisterone A","ms5520-3":"16544","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6116","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methanesulfonic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8288","ms5520-7":"11002","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6341","ms5520-13":"5184"},{"Metabolite":"MRE-269","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9464","ms5520-7":"1","ms5520-9":"27954","ms5520-11":"1","ms5520-13":"22777"},{"Metabolite":"Nabam","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9569","ms5520-13":"1"},{"Metabolite":"Perindoprilat lactam A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PGD2-dihydroxypropanylamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"23100"},{"Metabolite":"Quinoline-3-carboxamides","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11496","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7032"},{"Metabolite":"sec-o-Glucosylhamaudol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8585","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Asp-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"44842","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9439"},{"Metabolite":"Shihunine","ms5520-3":"1","ms5520-4":"55555","ms5520-5":"1","ms5520-7":"16618","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14767"},{"Metabolite":"Testosterone sulfate -0.9498889","ms5520-3":"37478","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11601","ms5520-11":"1","ms5520-13":"14742"},{"Metabolite":"Thiodiacetic acid sulfoxide -1.5762222","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"34244","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Triacetin","ms5520-3":"1","ms5520-4":"7754","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Unoprostone isopropyl ester","ms5520-3":"14848","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Zapotinin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5707","ms5520-9":"38888","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(ѩ8-gingerol -1.1225","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5014","ms5520-11":"1","ms5520-13":"20953"},{"Metabolite":"(ѩ-Goniothalesdiol","ms5520-3":"1","ms5520-4":"30316","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(ѩ-Ibuprofen","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,1,2-Triphenylpropane","ms5520-3":"1","ms5520-4":"5828","ms5520-5":"1","ms5520-7":"5516","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.5554999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1235.7843@5.7088747","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"10553","ms5520-9":"1","ms5520-11":"8693","ms5520-13":"1"},{"Metabolite":"1276.7866@5.6928744","ms5520-3":"8747","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6479","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1315.1003@5.69075","ms5520-3":"6774","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7265","ms5520-11":"1","ms5520-13":"5279"},{"Metabolite":"1324.7856@5.6936255","ms5520-3":"1","ms5520-4":"10048","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5076","ms5520-13":"9687"},{"Metabolite":"1373.04@2.206875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5317","ms5520-7":"5612","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1399.5435@2.340375","ms5520-3":"1","ms5520-4":"17542","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1402.0378@2.33525","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5558","ms5520-7":"5239","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1410.4205@5.694875","ms5520-3":"1","ms5520-4":"7566","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7490"},{"Metabolite":"1410.7885@2.2432501","ms5520-3":"9363","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1414.0446@2.3295","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5597","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1415.0394@2.275375","ms5520-3":"9845","ms5520-4":"6550","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6551"},{"Metabolite":"1415.0999@5.695625","ms5520-3":"1","ms5520-4":"10468","ms5520-5":"6339","ms5520-7":"9520","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11904"},{"Metabolite":"1419.7693@5.69475","ms5520-3":"8829","ms5520-4":"12430","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1429.0405@2.3315","ms5520-3":"1","ms5520-4":"5820","ms5520-5":"7639","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1496.7365@5.6916246","ms5520-3":"7219","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7747","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1528.4128@5.6902504","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1551.0742@5.6925","ms5520-3":"1","ms5520-4":"5122","ms5520-5":"5773","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1573.7365@5.6936245","ms5520-3":"11241","ms5520-4":"1","ms5520-5":"15688","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1632.7137@5.6935","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5976","ms5520-7":"1","ms5520-9":"5766","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"19-hydroxy-Resolvin E1 -1.456125","ms5520-3":"32232","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12884","ms5520-13":"1"},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"36242","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15118"},{"Metabolite":"2,4-DP","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11131","ms5520-11":"1","ms5520-13":"92244"},{"Metabolite":"20-hydroxy-PGE2 -2.22825","ms5520-3":"1","ms5520-4":"7514","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"256.8298@2.143375","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"19248","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2'-Deoxyuridine -2.391375","ms5520-3":"1","ms5520-4":"1","ms5520-5":"201101","ms5520-7":"1","ms5520-9":"162748","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"323.9486@7.23175","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6903","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"34617","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Hydroxybenzyl alcohol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13934","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Hydroxybenzyl alcohol -1.3658749","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"79228","ms5520-13":"8325"},{"Metabolite":"3-iodo-hexadecanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12403"},{"Metabolite":"4,4'-Dichlorobenzophenone","ms5520-3":"1","ms5520-4":"11619","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Aminocatechol","ms5520-3":"1","ms5520-4":"22957","ms5520-5":"1","ms5520-7":"12598","ms5520-9":"13874","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxy-2-quinolone -1.20325","ms5520-3":"1","ms5520-4":"11249","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15217","ms5520-13":"1"},{"Metabolite":"4-Hydroxyfurano[2'',3'':6,7]aurone","ms5520-3":"1","ms5520-4":"35725","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"536.2252@1.3383751","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11393","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"620.4279@1.3774998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"35512","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12969"},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid","ms5520-3":"26346","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"17700","ms5520-13":"1"},{"Metabolite":"Alfentanil","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"21243"},{"Metabolite":"Anisole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9161","ms5520-13":"51737"},{"Metabolite":"Arg Trp Arg","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6996","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Artoindonesianin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7076","ms5520-11":"1","ms5520-13":"14046"},{"Metabolite":"BAY-60-7550","ms5520-3":"6233","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"b-Glucose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16622","ms5520-9":"18018","ms5520-11":"1","ms5520-13":"6103"},{"Metabolite":"C10 H4 O4","ms5520-3":"5175","ms5520-4":"1","ms5520-5":"16384","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H2 N O2 S5","ms5520-3":"16808","ms5520-4":"8325","ms5520-5":"11435","ms5520-7":"1","ms5520-9":"1","ms5520-11":"20765","ms5520-13":"1"},{"Metabolite":"C13 H19 N O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H9 Cl3 N11","ms5520-3":"1","ms5520-4":"11538","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H6 N O2 S2","ms5520-3":"11522","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H22 N2 O4 -2.228625","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"23133"},{"Metabolite":"C16 H3 N S2 -1.6585","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15236","ms5520-13":"1"},{"Metabolite":"C16 H33 Cl N2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6929","ms5520-7":"12104","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14451"},{"Metabolite":"C17 H6 N3 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5377","ms5520-7":"1","ms5520-9":"12077","ms5520-11":"1","ms5520-13":"15190"},{"Metabolite":"C18 H25 Cl3 N7 O7","ms5520-3":"1","ms5520-4":"28422","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H7 Cl3 N6 O5 S","ms5520-3":"1","ms5520-4":"7576","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H N2 O5 S","ms5520-3":"1","ms5520-4":"43435","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H23 Cl3 N O4 S2","ms5520-3":"1","ms5520-4":"13504","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H3 N5 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7869","ms5520-11":"1","ms5520-13":"7307"},{"Metabolite":"C22 H9 N O8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"23066","ms5520-9":"36166","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H14 Cl2 N3 S4","ms5520-3":"1","ms5520-4":"89858","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H44 N7 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"26963"},{"Metabolite":"C31 H23 N11 O2 S","ms5520-3":"10069","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7606","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H27 N O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5448","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H60 N7 O14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H70 N11 O4 S5","ms5520-3":"8617","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7249","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H33 N2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14212"},{"Metabolite":"C36 H37 N O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6835"},{"Metabolite":"C36 H7 Cl2 N6 O5 S4","ms5520-3":"7410","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7024","ms5520-9":"1","ms5520-11":"9365","ms5520-13":"9355"},{"Metabolite":"C37 H23 N14 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H68 O8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6921"},{"Metabolite":"C46 H74 N6 O12 S2","ms5520-3":"26114","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13225","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13462"},{"Metabolite":"C47 H58 N8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6365"},{"Metabolite":"C48 H50 N O6 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9542","ms5520-9":"12247","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H13 N O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"57252"},{"Metabolite":"C51 H25 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H10 O8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"33032","ms5520-9":"1","ms5520-11":"1","ms5520-13":"75660"},{"Metabolite":"C7 H7 Cl2 O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"88910"},{"Metabolite":"C8 H3 Cl2 N3 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7979","ms5520-7":"1","ms5520-9":"72854","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H16 N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6232","ms5520-11":"1","ms5520-13":"13263"},{"Metabolite":"C9 H3 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"16499","ms5520-7":"6298","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Capillarin","ms5520-3":"1","ms5520-4":"30021","ms5520-5":"1","ms5520-7":"18988","ms5520-9":"1","ms5520-11":"33806","ms5520-13":"1"},{"Metabolite":"Ceanothine B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12991"},{"Metabolite":"Corey PG-Lactone Diol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10205"},{"Metabolite":"Deoxythymidine triphosphate (dTTP)","ms5520-3":"1","ms5520-4":"7654","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desmethylnaproxen-6-O-sulfate","ms5520-3":"1","ms5520-4":"8806","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"dexbrompheniramine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16325","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12008"},{"Metabolite":"DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","ms5520-3":"1","ms5520-4":"25459","ms5520-5":"54391","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Difenoxuron","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"24807","ms5520-11":"1","ms5520-13":"27153"},{"Metabolite":"Dihydroisolysergic acid II","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"17406","ms5520-11":"1","ms5520-13":"21995"},{"Metabolite":"Dimethyl sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"33035","ms5520-9":"391349","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dinoflagellate luciferin -2.40025","ms5520-3":"12023","ms5520-4":"1","ms5520-5":"8727","ms5520-7":"1","ms5520-9":"49211","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol -2.213","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6017","ms5520-7":"5457","ms5520-9":"1","ms5520-11":"5409","ms5520-13":"1"},{"Metabolite":"epothilone D","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5036","ms5520-9":"6236","ms5520-11":"1","ms5520-13":"8972"},{"Metabolite":"Erosone -1.542125","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glu Asp Trp","ms5520-3":"8671","ms5520-4":"1","ms5520-5":"10994","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Homocysteinesulfinic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"17618","ms5520-9":"198122","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hydroxyibuprofen","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12409"},{"Metabolite":"lambda Isostearic acid -1.111125","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7490","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mecarbinzid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"19502","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mequitazine -3.077875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5949","ms5520-7":"1","ms5520-9":"5132","ms5520-11":"1","ms5520-13":"22768"},{"Metabolite":"Met Asn His","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"45097","ms5520-9":"24669","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate","ms5520-3":"1","ms5520-4":"10589","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6460","ms5520-11":"17945","ms5520-13":"1"},{"Metabolite":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-","ms5520-3":"15927","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11958"},{"Metabolite":"NBD-FTY720 phenoxy","ms5520-3":"1","ms5520-4":"5918","ms5520-5":"14362","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6262","ms5520-13":"1"},{"Metabolite":"N-Hydroxy-L-phenylalanine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"10198","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5128"},{"Metabolite":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6235","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenyl glucuronide -1.32875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10421","ms5520-11":"1","ms5520-13":"16437"},{"Metabolite":"PI(13:0/21:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12237"},{"Metabolite":"PI(22:2(13Z,16Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"47781"},{"Metabolite":"Pterosterone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14035","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pyrithiobac","ms5520-3":"21495","ms5520-4":"14023","ms5520-5":"8603","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Taurine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"78783","ms5520-9":"590199","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thr Cys Arg","ms5520-3":"1","ms5520-4":"35620","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp Met Leu","ms5520-3":"6553","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr Tyr Trp -1.6867499","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9073"},{"Metabolite":"Val Leu","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14296","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Valerosidatum","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7936"},{"Metabolite":"W123","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Zygadenine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14081"},{"Metabolite":"(-)-Kanshone A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(+)-Veraguensin","ms5520-3":"25004","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline","ms5520-3":"1","ms5520-4":"25799","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate -1.015","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"37059","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,4-Dioxane","ms5520-3":"1","ms5520-4":"24581","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"67168","ms5520-13":"1"},{"Metabolite":"1002.5514@1.1127144","ms5520-3":"8797","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1078.5242@2.2884285","ms5520-3":"1","ms5520-4":"7626","ms5520-5":"6038","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1089.581@5.7714286","ms5520-3":"1","ms5520-4":"6169","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5109","ms5520-13":"7467"},{"Metabolite":"1106.5303@1.0357143","ms5520-3":"5066","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1117.266@1.0071429","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1188.4758@5.695714","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8921","ms5520-9":"1","ms5520-11":"5219","ms5520-13":"1"},{"Metabolite":"1297.113@5.6977143","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7287","ms5520-13":"1"},{"Metabolite":"1320.0377@2.336857","ms5520-3":"1","ms5520-4":"5185","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1324.4507@5.700143","ms5520-3":"1","ms5520-4":"6172","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8838","ms5520-13":"1"},{"Metabolite":"1371.5447@2.3178573","ms5520-3":"5258","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10603"},{"Metabolite":"1411.2928@2.2254283","ms5520-3":"8605","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1412.294@2.2041428","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5558","ms5520-7":"5865","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1428.5382@2.3042858","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6562","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1487.7563@5.6889997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11320","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8294"},{"Metabolite":"14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid","ms5520-3":"1","ms5520-4":"5536","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"21107","ms5520-13":"1"},{"Metabolite":"1555.7445@5.6934285","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11057"},{"Metabolite":"1564.7253@5.691143","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"175.8471@2.1594286","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"117014","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"181.8671@2.1547143","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11333","ms5520-7":"7863","ms5520-9":"1","ms5520-11":"8887","ms5520-13":"1"},{"Metabolite":"217.8611@1.1101428","ms5520-3":"10173","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2321428","ms5520-3":"5879","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11674","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"359.9477@1.6652857","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9245","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"391.9291@7.242286","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"25968","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -1.4137143","ms5520-3":"7774","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8685"},{"Metabolite":"3-Hydroxyquinaldic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"21141","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8321","ms5520-13":"1"},{"Metabolite":"3-Isopropyl-3-butenoic acid","ms5520-3":"35083","ms5520-4":"8330","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-methyl-adipic acid -1.9452858","ms5520-3":"26087","ms5520-4":"1","ms5520-5":"168871","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"164126"},{"Metabolite":"3'-Oxopentobarbitone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"492.9353@1.429143","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6187","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6529"},{"Metabolite":"785.684@5.7739997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16632"},{"Metabolite":"7-Chloroethyltheophylline","ms5520-3":"1","ms5520-4":"8469","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"837.0151@2.3122857","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"947.016@2.3452857","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5371","ms5520-13":"1"},{"Metabolite":"Agavegenin A","ms5520-3":"15464","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asp Trp Arg","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13484","ms5520-11":"1","ms5520-13":"5986"},{"Metabolite":"Barbatoflavan -1.1152856","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5514"},{"Metabolite":"Borreverine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6761","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H2 O3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H10 N7 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7366"},{"Metabolite":"C11 H24 Cl N4 O5 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H3 N2 O6 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6205","ms5520-11":"6511","ms5520-13":"1"},{"Metabolite":"C13 H28 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"22604","ms5520-13":"1"},{"Metabolite":"C14 H N S2","ms5520-3":"1","ms5520-4":"15620","ms5520-5":"1","ms5520-7":"8024","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H N O5 -2.8065715","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"17102"},{"Metabolite":"C15 H14 N9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"47270"},{"Metabolite":"C15 H26 O5 -1.3727143","ms5520-3":"1","ms5520-4":"39053","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11012","ms5520-13":"1"},{"Metabolite":"C15 H4 Cl2 N5 O13","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H4 N2 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H7 N S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16490","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13936"},{"Metabolite":"C16 H17 Cl N5 O11 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H N O8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"21815","ms5520-9":"13137","ms5520-11":"1","ms5520-13":"12854"},{"Metabolite":"C17 H2 N2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13828","ms5520-11":"1","ms5520-13":"8681"},{"Metabolite":"C17 H40 N12 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H5 N O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18637","ms5520-11":"1","ms5520-13":"10446"},{"Metabolite":"C18 H5 N6 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H3 N2 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6240","ms5520-7":"11091","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H6 N O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13491"},{"Metabolite":"C22 H16 N8 O8 S2","ms5520-3":"1","ms5520-4":"48304","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H42 N3 O17","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18407","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H40 O2 S","ms5520-3":"7019","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H22 Cl N4 O29 S -2.3395715","ms5520-3":"23914","ms5520-4":"1","ms5520-5":"1","ms5520-7":"30884","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H9 Cl2 N8 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7675","ms5520-13":"6411"},{"Metabolite":"C3 H2 Cl O -2.377","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"41768","ms5520-13":"35066"},{"Metabolite":"C31 H59 N8 S","ms5520-3":"1","ms5520-4":"5747","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8544","ms5520-13":"1"},{"Metabolite":"C32 H51 N O13","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"61154","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H27 N O14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H10 Cl N2 O5 S5","ms5520-3":"1","ms5520-4":"10579","ms5520-5":"1","ms5520-7":"7351","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H69 N O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5224","ms5520-13":"1"},{"Metabolite":"C36 H41 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8492","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H35 O S4","ms5520-3":"5898","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9068","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H27 N5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6726","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H28 S2","ms5520-3":"6141","ms5520-4":"1","ms5520-5":"5018","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C47 H58 N8 O2 S","ms5520-3":"6652","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5198","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5191"},{"Metabolite":"C5 H10 O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"403479","ms5520-9":"51582","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H12 N2 O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"87730","ms5520-9":"1","ms5520-11":"1","ms5520-13":"77435"},{"Metabolite":"C50 H27 S","ms5520-3":"20459","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H13 Cl2 N","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"21227","ms5520-9":"10111","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H7 Cl N5 O","ms5520-3":"1","ms5520-4":"33339","ms5520-5":"1","ms5520-7":"27956","ms5520-9":"9900","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H17 N O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"352174","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H2 O7 S3 -7.703715","ms5520-3":"1","ms5520-4":"16057","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H4 S4","ms5520-3":"1","ms5520-4":"17156","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14487","ms5520-13":"1"},{"Metabolite":"Canthiumine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18627","ms5520-11":"1","ms5520-13":"5721"},{"Metabolite":"Chaksine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8482","ms5520-9":"1","ms5520-11":"5018","ms5520-13":"1"},{"Metabolite":"Chlorfenvinphos","ms5520-3":"1","ms5520-4":"48852","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"45971"},{"Metabolite":"Cortancyl -1.0347143","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desmethyl fluvoxamine -2.155143","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5799","ms5520-7":"1","ms5520-9":"15970","ms5520-11":"1","ms5520-13":"66256"},{"Metabolite":"Dicamba","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydroxycarteolol M2 -2.7732854","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Urobilinogen -2.1362858","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fampridine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"13560","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11954","ms5520-13":"1"},{"Metabolite":"Fludrocortisone acetate","ms5520-3":"19597","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6220","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gly Tyr Asn","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gly-Ser-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"18034","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8609","ms5520-13":"1"},{"Metabolite":"I-Urobilin","ms5520-3":"5644","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kni 102 -1.4572856","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"54702"},{"Metabolite":"Laurencione diacetate","ms5520-3":"1","ms5520-4":"62339","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6482"},{"Metabolite":"Lys Phe Gln","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"16097","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mannosyl-1beta-phosphomycoketide C34","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5390","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mequitazine -3.583143","ms5520-3":"10771","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11476","ms5520-11":"1","ms5520-13":"54879"},{"Metabolite":"Miconazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"66278","ms5520-9":"27504","ms5520-11":"1","ms5520-13":"20110"},{"Metabolite":"MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mirasan","ms5520-3":"1","ms5520-4":"7000","ms5520-5":"5140","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MRE-269 -1.2697144","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8443","ms5520-7":"1","ms5520-9":"19261","ms5520-11":"1","ms5520-13":"15721"},{"Metabolite":"Myristic Acid Alkyne -1.2988571","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6465"},{"Metabolite":"NPC","ms5520-3":"1","ms5520-4":"1","ms5520-5":"17938","ms5520-7":"1","ms5520-9":"11733","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Olanzapine","ms5520-3":"1","ms5520-4":"5417","ms5520-5":"19941","ms5520-7":"1","ms5520-9":"36014","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Postin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Ala-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6599","ms5520-11":"1","ms5520-13":"7550"},{"Metabolite":"Soraphen O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14841","ms5520-13":"1"},{"Metabolite":"Succinic anhydride","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7856","ms5520-11":"12211","ms5520-13":"15874"},{"Metabolite":"Sulfuric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thioridazine 5-sulfoxide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Transfluthrin -1.529857","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Undecanedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Xanthosine -2.3908572","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7757","ms5520-13":"1"},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(S)-ACPA","ms5520-3":"1","ms5520-4":"1","ms5520-5":"112309","ms5520-7":"1","ms5520-9":"116683","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(ѩ8-gingerol -1.3866667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10-(beta-Dimethylaminopropionyl)phenothiazine","ms5520-3":"1","ms5520-4":"11099","ms5520-5":"7246","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1053.0209@2.2996666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6151","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1079.0243@2.2935","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1085.4264@1.1121668","ms5520-3":"8404","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1111.1421@5.6901665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8638","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1173.5396@5.7711673","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6502"},{"Metabolite":"1191.2848@1.0063332","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1242.7935@5.6889997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9261","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6491","ms5520-13":"1"},{"Metabolite":"1256.4639@5.695","ms5520-3":"10017","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1303.7719@5.671167","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5242","ms5520-7":"5448","ms5520-9":"6713","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1321.0378@2.3151667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1329.8368@2.2836666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1347.0367@2.2766666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1347.1128@5.6946664","ms5520-3":"9146","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12447","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1365.0964@5.6906667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7585","ms5520-11":"6067","ms5520-13":"1"},{"Metabolite":"1369.775@5.6918335","ms5520-3":"1","ms5520-4":"20077","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1371.0393@2.3346667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1378.7662@5.698","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5099","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1410.2845@2.2501667","ms5520-3":"1","ms5520-4":"7905","ms5520-5":"1","ms5520-7":"8176","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1413.7979@2.2254999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1414.0457@2.21","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7218","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1426.0413@2.2595","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5096","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1427.0465@2.3488333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1428.7491@5.6978335","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7430","ms5520-9":"1","ms5520-11":"6617","ms5520-13":"1"},{"Metabolite":"1438.7289@1.1085001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1483.0864@5.6948338","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6097","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9870","ms5520-13":"1"},{"Metabolite":"1545.7236@5.6966662","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1613.7104@5.6919994","ms5520-3":"9079","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6942"},{"Metabolite":"1641.726@5.6901665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"15785","ms5520-11":"14968","ms5520-13":"1"},{"Metabolite":"1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10742"},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.9576664","ms5520-3":"1","ms5520-4":"6255","ms5520-5":"1","ms5520-7":"11096","ms5520-9":"1","ms5520-11":"22318","ms5520-13":"1"},{"Metabolite":"214.8872@7.670334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5111","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8288","ms5520-13":"1"},{"Metabolite":"214.965@1.6016666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"222.8513@2.4138334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5516","ms5520-11":"1","ms5520-13":"39033"},{"Metabolite":"258.8265@2.0998335","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"21834","ms5520-13":"1"},{"Metabolite":"26-Hydroxybrassinolide -1.3260001","ms5520-3":"7799","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10491","ms5520-13":"1"},{"Metabolite":"2-methyl-tridecanedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6349"},{"Metabolite":"3-(1-Carboxyvinyloxy)anthranilate","ms5520-3":"9712","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,3-Dimethyl-butanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,4-Dimethylbenzoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -2.391167","ms5520-3":"1","ms5520-4":"5060","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10860","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8618","ms5520-7":"6487","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Methyluridine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B","ms5520-3":"6835","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6650","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"456.3237@1.1108333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10950","ms5520-11":"1","ms5520-13":"12121"},{"Metabolite":"5(S),12(R)-DiHETE","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5310","ms5520-9":"5494","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"12626","ms5520-9":"20492","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"530.2071@1.1135","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"555.9643@1.4261667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5a-Dihydrotestosterone sulfate -1.031","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Oxoavermectin ''1b'' aglycone","ms5520-3":"6576","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6750","ms5520-11":"1","ms5520-13":"15757"},{"Metabolite":"6-(2-Chloroallylthio)purine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"17680","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10354"},{"Metabolite":"6-(2-Chloroallylthio)purine -5.412","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"77678","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate","ms5520-3":"8255","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Thiouric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"38184","ms5520-9":"1","ms5520-11":"1","ms5520-13":"70937"},{"Metabolite":"7-Dehydrologanin tetraacetate","ms5520-3":"16138","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8029","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-Demethyllatifolin -2.4451668","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11972","ms5520-13":"1"},{"Metabolite":"902.8544@5.701","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7033","ms5520-9":"1","ms5520-11":"5412","ms5520-13":"1"},{"Metabolite":"92.9749@2.1833332","ms5520-3":"1","ms5520-4":"5736","ms5520-5":"7456","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6179","ms5520-13":"1"},{"Metabolite":"958.9765@2.1738331","ms5520-3":"10278","ms5520-4":"1","ms5520-5":"8885","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"97.9311@2.4058332","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7159"},{"Metabolite":"970.8443@5.67","ms5520-3":"5630","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acamprosate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"46845","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acetylenedicarboxylate -5.7765","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"AK-toxin I","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6270","ms5520-11":"1","ms5520-13":"10398"},{"Metabolite":"Angolensic Acid, Methyl Ester -1.4619999","ms5520-3":"1","ms5520-4":"9422","ms5520-5":"8194","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Butopyronoxyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13911","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9235"},{"Metabolite":"C10 H4 O4 -2.3086667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"40981","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H20 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"20671","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H Cl2 N O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H N S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"51307","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H14 N4 O5","ms5520-3":"1","ms5520-4":"83212","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H35 N14 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5091","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H20 N2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H N O5 -2.8666668","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27262"},{"Metabolite":"C15 H N O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"63310","ms5520-9":"11842","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H4 N2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"28017","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H N O8 S -1.2164999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"12423","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H5 N S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"20367"},{"Metabolite":"C17 H13 N8 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H4 N O20 S2","ms5520-3":"8153","ms5520-4":"10308","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H5 Cl O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8119"},{"Metabolite":"C19 H28 Cl2 N2 O9 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H2 Cl N2 O2 S","ms5520-3":"1","ms5520-4":"5705","ms5520-5":"1","ms5520-7":"10018","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H29 Cl3 N6 O19 S","ms5520-3":"1","ms5520-4":"15350","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H7 N O4","ms5520-3":"1","ms5520-4":"5699","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H3 N2 O5 S","ms5520-3":"1","ms5520-4":"26478","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H33 N O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11908","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H11 N6 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H15 Cl2 N O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H3 N O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"47524","ms5520-9":"14895","ms5520-11":"1","ms5520-13":"11123"},{"Metabolite":"C22 H6 Cl3 N8 O4","ms5520-3":"1","ms5520-4":"57440","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H9 N8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"18934","ms5520-13":"1"},{"Metabolite":"C25 H35 N4 O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"14129","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5786","ms5520-13":"1"},{"Metabolite":"C29 H25 N7 O13 S5","ms5520-3":"8743","ms5520-4":"7757","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H4 N6 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8334"},{"Metabolite":"C29 H40 Cl2 N9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16895"},{"Metabolite":"C29 N O6 S","ms5520-3":"1","ms5520-4":"10067","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H2 Cl O -2.3296669","ms5520-3":"1","ms5520-4":"1","ms5520-5":"30944","ms5520-7":"1","ms5520-9":"1","ms5520-11":"30797","ms5520-13":"1"},{"Metabolite":"C3 H8 O4 S","ms5520-3":"1","ms5520-4":"11426","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H29 Cl2 N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H4 N3 S2","ms5520-3":"1","ms5520-4":"25327","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H21 Cl2 N4 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5924"},{"Metabolite":"C32 H24 Cl N3 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14235","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H69 Cl N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8906","ms5520-7":"23637","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10640"},{"Metabolite":"C34 H67 N O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7554","ms5520-13":"1"},{"Metabolite":"C34 H70 O20","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H35 N O S2 -1.8386668","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9866","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H39 O S5","ms5520-3":"6306","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10044","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H55 Cl3 N7 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H3 Cl2 N2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H6 N3 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"18248","ms5520-7":"17403","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10568"},{"Metabolite":"C40 H27 N2 S2","ms5520-3":"5394","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H25 Cl N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6890"},{"Metabolite":"C41 H29 N2 S2","ms5520-3":"13418","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8768"},{"Metabolite":"C47 H22 Cl N7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H5 O6 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9339","ms5520-9":"6467","ms5520-11":"1","ms5520-13":"7392"},{"Metabolite":"C5 H7 Cl2 N O3 -2.2418334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13626","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C54 H70 N4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9975","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C58 H8 Cl N9 O3 S","ms5520-3":"1","ms5520-4":"9667","ms5520-5":"1","ms5520-7":"9307","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H2 Cl O2 S5","ms5520-3":"7844","ms5520-4":"1","ms5520-5":"9896","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H4 Cl O S3 -1.1091667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H5 Cl2 O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H9 Cl2 N S","ms5520-3":"25173","ms5520-4":"26982","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H3 N O6 S","ms5520-3":"1","ms5520-4":"6721","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H20 N6 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"17172","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H3 Cl N2 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5336"},{"Metabolite":"C8 H5 Cl2 N2 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9309","ms5520-9":"6882","ms5520-11":"1","ms5520-13":"7678"},{"Metabolite":"C8 H6 N2 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"90287","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Capsianoside I","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6825"},{"Metabolite":"Carboxytolbutamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"20516","ms5520-7":"1","ms5520-9":"15942","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carumonam","ms5520-3":"1","ms5520-4":"6329","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorquinaldol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5907","ms5520-7":"10701","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desmethyldescarbamoylnovobiocin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6357"},{"Metabolite":"dicloxacillin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydrocelastryl Diacetate","ms5520-3":"6853","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydromacarpine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8595","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Equilin sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10498","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Erosone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Flurogestone acetate","ms5520-3":"9828","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6496","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gemfibrozil, metabolite II","ms5520-3":"1","ms5520-4":"20512","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gln Glu Ile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13390","ms5520-11":"1","ms5520-13":"8320"},{"Metabolite":"Gln Phe Leu","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"39681"},{"Metabolite":"Gln Phe Leu -1.6831665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6324","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Harderoporphyrinogen","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"42263","ms5520-11":"1","ms5520-13":"7172"},{"Metabolite":"Harderoporphyrinogen -1.4571667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"30271"},{"Metabolite":"His Cys Gln","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13567","ms5520-9":"22980","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Idebenone Metabolite (QS-10)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kni 102","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"61192","ms5520-11":"1","ms5520-13":"11316"},{"Metabolite":"LDS-751","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Loroxanthin ester/ Loroxanthin dodecenoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8640","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mecarbinzid -1.2121668","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7713"},{"Metabolite":"Mequitazine -3.7196665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27719"},{"Metabolite":"Merphalan","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"14123","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mesoporphyrin IX","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"34076"},{"Metabolite":"Methyl acetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"438421","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Myristic Acid ethyl ester","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10874","ms5520-11":"6439","ms5520-13":"1"},{"Metabolite":"Nafenopin glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"14444","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-D-Ribosylpurine -2.4475","ms5520-3":"58320","ms5520-4":"1","ms5520-5":"19013","ms5520-7":"53470","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-D-Ribosylpurine -2.9313333","ms5520-3":"1","ms5520-4":"28180","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Methylanthranilic Acid","ms5520-3":"1","ms5520-4":"8701","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"110677"},{"Metabolite":"Olanzapine -3.5884998","ms5520-3":"1","ms5520-4":"12768","ms5520-5":"17858","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"omega-Carboxy-N-acetyl-LTE4 -1.1268333","ms5520-3":"35731","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"17588"},{"Metabolite":"PGD2-dihydroxypropanylamine -1.836","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"16888","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenyl acetate -1.2441666","ms5520-3":"1","ms5520-4":"17617","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5303","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phorate -2.203","ms5520-3":"1","ms5520-4":"1","ms5520-5":"16428","ms5520-7":"12729","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI(13:0/21:0) -1.8355001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5917","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pindone","ms5520-3":"1","ms5520-4":"7033","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6601","ms5520-13":"1"},{"Metabolite":"Pro Trp Met","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pyrazosulfuron","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16156","ms5520-9":"43459","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Rescinnamine -2.9115","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14520"},{"Metabolite":"Se-Adenosylselenohomocysteine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14207"},{"Metabolite":"sec-o-Glucosylhamaudol -1.5055002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Ser-OH -2.6598332","ms5520-3":"84122","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"S-Methyl-5-thio-D-ribose 1-phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"20963","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tolylfluanid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9722","ms5520-9":"11810","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6940","ms5520-13":"10898"},{"Metabolite":"Tyr Tyr Trp -1.8371667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9507","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Verrucarin A","ms5520-3":"5616","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Zolazepam","ms5520-3":"1","ms5520-4":"5417","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(10S)-Juvenile hormone III acid diol -1.3820001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -2.0126","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14081"},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate -2.2194","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"18002","ms5520-9":"136566","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(R)-Lactate -2.9004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22746"},{"Metabolite":"?-Glu-Cys","ms5520-3":"1","ms5520-4":"21091","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,2-Dihexanoyl-sn-glycerol","ms5520-3":"1","ms5520-4":"187469","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7911","ms5520-13":"1"},{"Metabolite":"1011.844@5.7032","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6583"},{"Metabolite":"1066.3179@5.705","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1090.2483@1.0064","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6490"},{"Metabolite":"115.996@7.2314005","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"23979","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1233.8005@5.6981993","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"22587","ms5520-13":"11109"},{"Metabolite":"126.9538@2.2904","ms5520-3":"1","ms5520-4":"8161","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1274.4486@5.6968","ms5520-3":"5354","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1283.7968@5.6914","ms5520-3":"1","ms5520-4":"8635","ms5520-5":"8868","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"13,14-dihydro-15-keto Prostaglandin J2","ms5520-3":"1","ms5520-4":"8175","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1302.1223@5.6942","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6056","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6194"},{"Metabolite":"1344.7728@5.6978","ms5520-3":"1","ms5520-4":"5383","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7025"},{"Metabolite":"1345.5323@2.2272","ms5520-3":"5875","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1347.5338@2.3352","ms5520-3":"6726","ms5520-4":"1","ms5520-5":"6437","ms5520-7":"5704","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5516"},{"Metabolite":"1360.7631@5.6885996","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7818","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1374.5385@2.317","ms5520-3":"5050","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7390","ms5520-13":"1"},{"Metabolite":"13Z-octadecenoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11577","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7711"},{"Metabolite":"1400.5417@2.3206","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10041","ms5520-11":"7698","ms5520-13":"1"},{"Metabolite":"1401.5435@2.2759998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6518","ms5520-13":"1"},{"Metabolite":"1412.757@5.7002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1417.0372@2.2724","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1423.0468@2.1992002","ms5520-3":"5295","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1474.0726@5.6902","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6564","ms5520-9":"5822","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1483.4237@5.692","ms5520-3":"1","ms5520-4":"5993","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7685"},{"Metabolite":"1596.3997@5.6902003","ms5520-3":"1","ms5520-4":"5080","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1655.039@5.6951995","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -1.1104","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"198.8155@2.1","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"29843","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Methylguanine","ms5520-3":"1","ms5520-4":"14849","ms5520-5":"12566","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11335"},{"Metabolite":"2,4-Dichloro-3-oxoadipate -7.2812004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',5'-Dichloro-2-biphenylol -0.9906","ms5520-3":"1","ms5520-4":"5198","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol -1.2726","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8474"},{"Metabolite":"24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol","ms5520-3":"6287","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5929"},{"Metabolite":"295.8381@7.6472","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-2-deoxyisochorismate -5.6849995","ms5520-3":"1","ms5520-4":"7509","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,5?-Tetrahydronorethindrone glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14745","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"314.9509@1.5118","ms5520-3":"1","ms5520-4":"16085","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"356.1657@1.077","ms5520-3":"1","ms5520-4":"6785","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7093","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3a,7b,12a-Trihydroxyoxocholanyl-Glycine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-hydroxy-suberic acid","ms5520-3":"1","ms5520-4":"12143","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-oxo-nonanoic acid","ms5520-3":"1","ms5520-4":"6093","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"436.2896@1.2592","ms5520-3":"14492","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxy-2-quinolone -2.4002001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"13531","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxyfurano[2'',3'':6,7]aurone -2.9708","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxyfurano[2'',3'':6,7]aurone -3.3066","ms5520-3":"1","ms5520-4":"27157","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxyphenyllactic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11392","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone","ms5520-3":"1","ms5520-4":"9026","ms5520-5":"1","ms5520-7":"7782","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5?-Cholestane-3?,6?,7?,25,26-pentol","ms5520-3":"6438","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"522.0902@1.0776","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"619.7578@5.773","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"656.1661@1.0322001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"692.2482@1.4543998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7829"},{"Metabolite":"6-Methylmercaptopurine -3.3528","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"21159","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Sialyl-N-acetyllactosamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6215"},{"Metabolite":"71.9534@2.2518","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10454","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Oxoheptanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"33471","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"80.9646@5.4126","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"118983","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-Hydroxyprochlorperazine glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10014","ms5520-11":"1","ms5520-13":"6968"},{"Metabolite":"Acamprosate -5.9867997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"35210"},{"Metabolite":"Acetic acid -2.8195999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"32316"},{"Metabolite":"Acetylcorynoline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Anibine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7159","ms5520-9":"5833","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"APC","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9671","ms5520-11":"1","ms5520-13":"6736"},{"Metabolite":"Argyrolobine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8563"},{"Metabolite":"Asp Cys","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"27007","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Astaxanthin glucoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"17712","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27681"},{"Metabolite":"Bryostatin 1","ms5520-3":"10712","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H12 O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H20 O S4 -2.7991998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6916","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11348"},{"Metabolite":"C10 H9 Cl N2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H Cl3 N4 O8 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H Cl3 O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11832","ms5520-13":"1"},{"Metabolite":"C12 H12 Cl N","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5561"},{"Metabolite":"C13 H21 N5 O12 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8566"},{"Metabolite":"C13 H8 N7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H2 N4 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11333"},{"Metabolite":"C14 H28 N3 O13","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H Cl N O9 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7927","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H N O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"32132"},{"Metabolite":"C15 H22 N5 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"23594","ms5520-11":"1","ms5520-13":"10636"},{"Metabolite":"C15 H4 N O2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6512","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H4 N4 O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18146"},{"Metabolite":"C16 H N2 O4 S","ms5520-3":"1","ms5520-4":"36105","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13556"},{"Metabolite":"C16 H11 N11 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8964","ms5520-13":"1"},{"Metabolite":"C16 H3 N O3 S3","ms5520-3":"1","ms5520-4":"14401","ms5520-5":"1","ms5520-7":"28547","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H3 N S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"28473","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16-OH Sulfatide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7750","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11625"},{"Metabolite":"C17 H2 Cl S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27911"},{"Metabolite":"C17 H32 N5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6242","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H35 N O15 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8633","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H17 Cl3 N O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H18 N O11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"26559","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H5 N5 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H4 N O22 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5965","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H20 N4 O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H10 N O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11424","ms5520-9":"51026","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H19 Cl N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10293"},{"Metabolite":"C23 H31 N8 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H11 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H55 Cl N4 O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"26050"},{"Metabolite":"C25 H57 N8 O3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11068","ms5520-11":"1","ms5520-13":"15295"},{"Metabolite":"C27 H4 N2 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H14 N2 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12451"},{"Metabolite":"C28 H36 N3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5260"},{"Metabolite":"C3 Cl3 N S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H4 Cl N3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H52 N3 O11 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11741"},{"Metabolite":"C32 H10 Cl2 N4 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H46 N3 O9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"42362","ms5520-11":"1","ms5520-13":"8517"},{"Metabolite":"C32 H9 N O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H72 N9 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H48 N O11 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"13897","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H70 N9 O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H33 N O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7482","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H N2 O27 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H80 Cl N4 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H83 N O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H63 N24 O6","ms5520-3":"8901","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H21 N3 O","ms5520-3":"5639","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H25 N24 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H45 N4 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7540","ms5520-11":"1","ms5520-13":"6664"},{"Metabolite":"C44 H14 N14 O5 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H64 N4 O S3 -1.059","ms5520-3":"6705","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7064","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C48 H85 N4 O13 S2","ms5520-3":"75725","ms5520-4":"1","ms5520-5":"1","ms5520-7":"42991","ms5520-9":"1","ms5520-11":"1","ms5520-13":"24716"},{"Metabolite":"C56 H68 N7 O3 S3 -1.1094","ms5520-3":"9664","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H5 N3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6831","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6530","ms5520-13":"1"},{"Metabolite":"C6 H9 N4 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16355","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H16 O2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7481","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H22 Cl2 N8 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H3 Cl N O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"17535","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H12 N3 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"78775","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H2 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Camoensine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16563"},{"Metabolite":"CAY10408","ms5520-3":"5596","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"20716"},{"Metabolite":"CAY10625","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9716","ms5520-9":"9066","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"celecoxib carboxylic","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6638","ms5520-13":"1"},{"Metabolite":"Cinnamodial","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"40604","ms5520-13":"1"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene","ms5520-3":"12417","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8344","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Clonidine Metabolite VI","ms5520-3":"1","ms5520-4":"25830","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Clozapine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cyclopentanone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"deslanoside","ms5520-3":"27369","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desmethyl fluvoxamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13950"},{"Metabolite":"Dextrorphan sulfate -0.91760004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11581","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diallyl Trisulfide -1.4774001","ms5520-3":"1","ms5520-4":"14830","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydrocelastrol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dimethoxane -1.382","ms5520-3":"15679","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dinoflagellate luciferin -2.4478002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"124971"},{"Metabolite":"Diterpenoid EF-D","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Endothal -3.2610002","ms5520-3":"1","ms5520-4":"24536","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.8212","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12292"},{"Metabolite":"Euxanthone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15211","ms5520-13":"19085"},{"Metabolite":"Fosinoprilat","ms5520-3":"5101","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gabaculine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"36059"},{"Metabolite":"Gingerdione","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11305"},{"Metabolite":"Gliotoxin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8180","ms5520-7":"1","ms5520-9":"9840","ms5520-11":"1","ms5520-13":"9435"},{"Metabolite":"Gln Glu Ile -5.707","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Grayanotoxin I","ms5520-3":"9199","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"G��83","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Heteroflavanone A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"His Glu Asp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Homatropine","ms5520-3":"7946","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18712","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Huperzine B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"13984","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Jamaicamide C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leupeptin -1.479","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7482","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"lithocholic acid sulfate -1.3424","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Mimosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6882","ms5520-13":"1"},{"Metabolite":"Maculosine","ms5520-3":"1","ms5520-4":"5190","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6269","ms5520-13":"1"},{"Metabolite":"Met-Gly-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13821","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methenolone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6445","ms5520-9":"14735","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N,6-O-Disulfo-D-glucosamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6763","ms5520-11":"1","ms5520-13":"13135"},{"Metabolite":"N-Acetyl-L-glutamic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6496","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nalbuphine-6-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-D-Ribosylpurine -2.6238","ms5520-3":"68975","ms5520-4":"7576","ms5520-5":"1","ms5520-7":"11545","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PE(16:0/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7580","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8670","ms5520-11":"1","ms5520-13":"5356"},{"Metabolite":"Pelargonyl acetic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6876","ms5520-9":"5506","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5091","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phosphoribosylamine -1.6001999","ms5520-3":"1","ms5520-4":"5859","ms5520-5":"7277","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Prasterone sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Proscillaridin A","ms5520-3":"13930","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"33825"},{"Metabolite":"Pyrazinamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quetiapine -1.9518","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14954"},{"Metabolite":"Red chlorophyll catabolite","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5672","ms5520-11":"1","ms5520-13":"6791"},{"Metabolite":"Repin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Rescinnamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Rosavin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8614","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6948"},{"Metabolite":"Sciadopitysin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5369","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Scutellarein 4'-methyl ether","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11254"},{"Metabolite":"Ser-Ser-OH -2.9201999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"27720","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16350"},{"Metabolite":"stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfacetamide -2.921","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"21363"},{"Metabolite":"Taurodeoxycholic acid -3.3646","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6844","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiodiacetic acid sulfoxide -1.7444","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"42320","ms5520-11":"1","ms5520-13":"6514"},{"Metabolite":"Tridesacetoxykhivorin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7146","ms5520-13":"1"},{"Metabolite":"Tris(butoxyethyl)phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5140"},{"Metabolite":"Val-Phe-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(-)-Spongiane-15,16-diol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(+)-Syringaresinol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13718","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(10S)-Juvenile hormone III acid diol -1.21525","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6924","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13145","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.45875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"26555","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8236"},{"Metabolite":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"13897","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"?methasone valerate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8638","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,2?-Epoxydeacetoxydihydrogedunin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1021.5966@5.771","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1039.0283@1.839","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12925","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1039.4222@1.1405","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1106.8167@5.67","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5729","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6354","ms5520-13":"1"},{"Metabolite":"1115.8062@5.7095","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1133.8042@5.672","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"17761","ms5520-13":"1"},{"Metabolite":"1189.5149@5.7732496","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8772"},{"Metabolite":"11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.","ms5520-3":"11352","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6275"},{"Metabolite":"1202.2915@5.69275","ms5520-3":"8255","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1211.1401@5.69425","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1269.7775@5.67325","ms5520-3":"1","ms5520-4":"1","ms5520-5":"18806","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1279.1249@5.6934996","ms5520-3":"1","ms5520-4":"6351","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1310.7805@5.7055","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1345.5367@2.316","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1346.0394@2.3595","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8564","ms5520-13":"1"},{"Metabolite":"1373.5392@2.34475","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1375.039@2.3530002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1385.8018@2.27725","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7803","ms5520-13":"1"},{"Metabolite":"1386.2872@2.26025","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6963"},{"Metabolite":"1392.4369@5.696","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6812","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1397.5455@2.25675","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5047","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1399.0442@2.20675","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5879","ms5520-13":"1"},{"Metabolite":"13-Hydroxypergolide glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1400.0398@2.28725","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1400.0403@2.1690001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5465","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1415.7992@2.3552501","ms5520-3":"7293","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1416.7465@1.1140001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1426.2843@2.26475","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5798"},{"Metabolite":"1446.7518@5.68725","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5207","ms5520-13":"1"},{"Metabolite":"1461.8042@1.0695","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1501.4117@5.6920004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1551.4108@5.688","ms5520-3":"1","ms5520-4":"5592","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5655"},{"Metabolite":"1574.0706@5.68875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5621","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6336","ms5520-13":"1"},{"Metabolite":"1575.7211@5.6914997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"15-HETE-G","ms5520-3":"8537","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"161.8496@2.222","ms5520-3":"22159","ms5520-4":"1","ms5520-5":"13547","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1681.6989@5.695","ms5520-3":"1","ms5520-4":"6563","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5223","ms5520-11":"8143","ms5520-13":"1"},{"Metabolite":"17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide -1.3197501","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"12974","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Methyluric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3,6-Trichlorobiphenyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-dinor Thromboxane B1 -1.235","ms5520-3":"40322","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"205.9403@0.91674995","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7265","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9749"},{"Metabolite":"24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol","ms5520-3":"8618","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8177","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"260.9703@1.406","ms5520-3":"1","ms5520-4":"1","ms5520-5":"16452","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine","ms5520-3":"1","ms5520-4":"12699","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7855"},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8117"},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone","ms5520-3":"1","ms5520-4":"47968","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxymethylclavam","ms5520-3":"1","ms5520-4":"15743","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-methyl-undecanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Oxopropyl-CoM","ms5520-3":"1","ms5520-4":"1","ms5520-5":"33687","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,3'-Dimethylbenzidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7865","ms5520-11":"1","ms5520-13":"23406"},{"Metabolite":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5515"},{"Metabolite":"3?-Acetoxydeoxodihydrogedunin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"321.9799@2.2832499","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"384.1502@2.45175","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7772","ms5520-7":"13282","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-hydroxy-tetradecanedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-methyl-adipic acid -1.3815","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol","ms5520-3":"30441","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"401.1021@4.06275","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"430.0365@1.103","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8549"},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone -2.4285","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Phospho-N-pantothenoylcysteine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,7,2',5'-Tetramethoxyflavanone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"23574","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5?-Cholestane-3?,7?,12?,24,26,27-hexol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6468","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"531.2047@1.21425","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"582.1791@1.11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"582.9484@1.4287499","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5a-Dihydrotestosterone sulfate -0.98774993","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"23988"},{"Metabolite":"5b-Pregnanediol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxyindol-2-carboxylic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8737","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Trifluoromethyl-2,4-disulfamoylaniline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5265"},{"Metabolite":"614.2034@1.342","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"621.8531@5.75675","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7022","ms5520-9":"1","ms5520-11":"5930","ms5520-13":"1"},{"Metabolite":"672.213@1.13775","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Methylmercaptopurine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"71319","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Thioguanosine monophosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12232"},{"Metabolite":"6-Thiouric acid -2.2332501","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"24491","ms5520-13":"1"},{"Metabolite":"7-Chloroethyltheophylline -2.9164999","ms5520-3":"16214","ms5520-4":"1","ms5520-5":"1","ms5520-7":"22038","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"868.863@5.7067504","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8Z-undecenoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9,10-Epoxy-18-hydroxystearate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7171","ms5520-13":"1"},{"Metabolite":"90.9769@2.36225","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"912.1449@1.0207499","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"914.1421@1.02125","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"953.6111@5.7737494","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8209"},{"Metabolite":"9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Aknadicine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Arabinosylhypoxanthine -1.1125001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Arene oxide","ms5520-3":"1","ms5520-4":"5477","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Arg Glu Gly","ms5520-3":"1","ms5520-4":"7296","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Arg Met Lys","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asp Thr Phe","ms5520-3":"8190","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"33482"},{"Metabolite":"Avermectin B1b aglycone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Baptifoline -2.939","ms5520-3":"6225","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16259"},{"Metabolite":"BAY-60-7550 -1.42225","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benzylsuccinate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"39537","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bestatin -2.7367501","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13182"},{"Metabolite":"b-Glucose -2.9282498","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7026","ms5520-7":"60993","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"bis(7)-Tacrine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bruceantin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H N3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6759","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H16 Cl3 N3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5052"},{"Metabolite":"C10 H3 N4 O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"17823","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H13 Cl2 N5 O2 S4","ms5520-3":"1","ms5520-4":"6519","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H15 N5 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H7 Cl N8 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H2 N O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8291"},{"Metabolite":"C12 H3 O12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H4 N O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H O5 S2 -1.0582501","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7162","ms5520-11":"1","ms5520-13":"7695"},{"Metabolite":"C13 H20 N7 O","ms5520-3":"1","ms5520-4":"19128","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H20 N7 O -2.1187499","ms5520-3":"1","ms5520-4":"13722","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10103"},{"Metabolite":"C13 H29 Cl N O3","ms5520-3":"1","ms5520-4":"5184","ms5520-5":"8205","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H N2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"15268","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H2 N O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"38589","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H20 N2 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H22 N7 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"57357","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H31 Cl N3 O6 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H7 Cl N8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H20 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13156"},{"Metabolite":"C15 H23 Cl3 N5 O3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H40 Cl2 N10 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7952"},{"Metabolite":"C15 H6 Cl2 N2 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8900","ms5520-7":"20503","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H N O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16481","ms5520-9":"9678","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H4 N O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10601"},{"Metabolite":"C17 H2 N2 O15 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H24 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"20743","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H5 N O3 S3 -2.82325","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10863"},{"Metabolite":"C17 H7 Cl2 N5 O3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H2 O13 S5","ms5520-3":"14966","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H20 N7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H24 N14 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H36 N13 S","ms5520-3":"10162","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H13 Cl3 N S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H15 Cl N5 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H3 Cl N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10453"},{"Metabolite":"C19 H3 N5 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H12 N8 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13459"},{"Metabolite":"C21 H28 N4 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H9 N3 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H6 N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"17861","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H6 O27","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H14 N2 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H24 Cl3 N8 O8 S","ms5520-3":"1","ms5520-4":"19312","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H2 N3 O15 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H34 N7 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18583","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"46318","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H16 Cl2 N2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H40 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H40 O8 -3.259","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H19 N18 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H30 N2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H38 N4 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5900","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H26 N7 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7306","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H27 N8 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H32 N21 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11056"},{"Metabolite":"C28 H44 N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H22 Cl N4 O29 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"27331","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H14 N5 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H8 N O S2","ms5520-3":"1","ms5520-4":"8609","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H46 N21 O4","ms5520-3":"6014","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H61 Cl3 N16 O12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H20 N2 O10 S","ms5520-3":"1","ms5520-4":"16481","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H37 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H21 N14 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H21 N3 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9285","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H30 N17 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H26 Cl N2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9381"},{"Metabolite":"C35 H35 N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9560","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H39 Cl2 N4 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27942"},{"Metabolite":"C38 H27 N O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H43 N4 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H66 O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H4 N3 O S3","ms5520-3":"1","ms5520-4":"6532","ms5520-5":"8126","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H7 Cl N2 O6 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H58 N O16 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H6 Cl2 N6 O13 S3","ms5520-3":"1","ms5520-4":"5464","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H68 O8 S -1.8364999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H23 N6 O3","ms5520-3":"8030","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H27 N4 O12 S2","ms5520-3":"1","ms5520-4":"23868","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C49 H40 N4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16559"},{"Metabolite":"C49 H98 Cl N4 O7","ms5520-3":"7806","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H3 N3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"245049","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H6 Cl O4 -2.2680001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10550"},{"Metabolite":"C5 H8 N O5","ms5520-3":"6306","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H48 N2 O2","ms5520-3":"35929","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H54 Cl N4 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7222"},{"Metabolite":"C54 H55 N15 O S2","ms5520-3":"8533","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C56 H54 N14 O2","ms5520-3":"1","ms5520-4":"18962","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C57 H68 Cl N9 O2","ms5520-3":"6885","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H O4 S -2.8622499","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H10 Cl2 N4 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13148","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H14 N3 O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22810"},{"Metabolite":"C7 H2 N3 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"14850","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H6 Cl2 N4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H13 N7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5590","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H2 Cl N O3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6952","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6089"},{"Metabolite":"C8 H4 N2 O5 S","ms5520-3":"12875","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H4 N2 O5 S -7.5942497","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H5 N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"50369","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H12 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"59819","ms5520-13":"1"},{"Metabolite":"Candletoxin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carbidopa","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11784","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cefacetrile -1.6444999","ms5520-3":"1","ms5520-4":"14080","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cephalothin","ms5520-3":"1","ms5520-4":"40958","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"35221"},{"Metabolite":"Chaksine -1.4250001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8060","ms5520-9":"1","ms5520-11":"5315","ms5520-13":"1"},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -1.041","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"151253","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorfenvinphos -1.507","ms5520-3":"1","ms5520-4":"13919","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11677"},{"Metabolite":"Chlorotoluron","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cholesteryl beta-D-glucoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8138"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.8327498","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27172"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8157","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol","ms5520-3":"96254","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"24046","ms5520-13":"1"},{"Metabolite":"Collettiside I","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12038"},{"Metabolite":"Cys Ser Ser","ms5520-3":"1","ms5520-4":"15590","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cys Tyr","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"33347","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Apiitol","ms5520-3":"1","ms5520-4":"9492","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydrogedunin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Di-n-pentyl phthalate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16413"},{"Metabolite":"Echitovenine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9861","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Elatin(flavonoid) -1.09075","ms5520-3":"5884","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8267"},{"Metabolite":"Endothal -2.9179997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9271"},{"Metabolite":"ent-6beta-Hydroxybuphanisine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5589","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"ent-8-epi-15-D2c-IsoP","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16521"},{"Metabolite":"Erioflorin methacrylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethionine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethionine -2.1085","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"20513","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Flunarizine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fluotrimazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glucosisymbrin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gnididin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5868"},{"Metabolite":"Gnididin -2.9125001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8379"},{"Metabolite":"Granisetron metabolite 4 glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12416"},{"Metabolite":"HC Yellow No. 4 -1.11225","ms5520-3":"1","ms5520-4":"12160","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"His Lys Met","ms5520-3":"30365","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Homocystine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11058","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ile Pro Gln","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8548"},{"Metabolite":"Inabenfide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"18970","ms5520-13":"1"},{"Metabolite":"Inumakilactone A glycoside -1.053","ms5520-3":"45133","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16205"},{"Metabolite":"Isoferulic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo","ms5520-3":"1","ms5520-4":"1","ms5520-5":"27049","ms5520-7":"16397","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-365260 -0.98875004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Limonoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lisuride","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lys His Thr","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"75621","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Met His Met","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methitural","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"29085","ms5520-9":"35757","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methyl Parathione","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MGDG(18:1(9Z)/18:1(9Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12495"},{"Metabolite":"Multifidol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"15562","ms5520-11":"1","ms5520-13":"48253"},{"Metabolite":"Nebramycin factor 5'","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-isovalerylglycine","ms5520-3":"1","ms5520-4":"19936","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nithiazide","ms5520-3":"1","ms5520-4":"28335","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nitroprusside","ms5520-3":"1","ms5520-4":"5219","ms5520-5":"9721","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-ornithinyl-35-aminobacteriohopane-32,33,34-triol","ms5520-3":"5189","ms5520-4":"1","ms5520-5":"9384","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"O-Acetylhomoserine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"47059","ms5520-7":"8897","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PG(P-20:0/14:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PGG2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11742","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenyl glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phosphatidyl glycerol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phoxim -1.0652499","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"P-Hydroxydesmethylgliquidone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI(20:4(5Z,8Z,11Z,14Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Phenetidine -2.2392502","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pro Pro Arg","ms5520-3":"38893","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9637"},{"Metabolite":"Propiconazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Rhipocephalin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16523"},{"Metabolite":"Sericetin Diacetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Ser-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Succinic anhydride -1.8392501","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"94928","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfoglycolithocholate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tagitinin F","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"26548","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Taurodeoxycholic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"15823","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauropine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14884","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauroursocholic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauroursocholic acid -4.342","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tetradecyl sulfate -0.85424995","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14489","ms5520-13":"1"},{"Metabolite":"Thiarubrine B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiodiacetic acid -1.6822501","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27785"},{"Metabolite":"Thiodiacetic acid sulfoxide -2.36225","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"17622","ms5520-13":"1"},{"Metabolite":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trichlormethine","ms5520-3":"1","ms5520-4":"15981","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Triterpenoid -0.9165","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tutin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"38794"},{"Metabolite":"Westiellamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6724","ms5520-11":"1","ms5520-13":"10700"},{"Metabolite":"(-)-Fusicoplagin A","ms5520-3":"9965","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(+)-Eudesmin -1.0606667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6282"},{"Metabolite":"(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6689"},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.2273333","ms5520-3":"5231","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1(3)-glyceryl-PGH2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,3,5-Trimethoxybenzene -1.856","ms5520-3":"141227","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,3-Benzenedisulfonamide","ms5520-3":"5184","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6014","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1002.399@7.0559998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1002.3992@7.118","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1039.4209@1.0786667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1073.6075@5.7706666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5192"},{"Metabolite":"1079.8301@5.7029996","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5220","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1118.2659@1.0073333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1134.3063@5.6949997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1138.4731@5.692333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6455","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1183.7979@5.708","ms5520-3":"1","ms5520-4":"6545","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6484","ms5520-13":"1"},{"Metabolite":"11-beta-hydroxyandrosterone-3-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid -1.3483334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1228.7565@1.0006666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6908","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"124.957@2.2376666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1256.7988@5.690666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1318.0399@2.3173332","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1330.2405@2.3193333","ms5520-3":"1","ms5520-4":"5283","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1342.435@5.6906667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1371.7585@5.7106667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1398.545@2.3500001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1410.7568@5.6856666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1411.7916@2.2353332","ms5520-3":"1","ms5520-4":"5078","ms5520-5":"1","ms5520-7":"11525","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1416.0442@2.2700002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1424.5555@2.327","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6458","ms5520-13":"1"},{"Metabolite":"1425.0491@2.364","ms5520-3":"1","ms5520-4":"10800","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"17856"},{"Metabolite":"1425.544@2.3593333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1428.0403@2.357","ms5520-3":"1","ms5520-4":"7263","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1451.4149@5.6893334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5865","ms5520-13":"1"},{"Metabolite":"1478.7465@5.697","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1524.0706@5.692","ms5520-3":"1","ms5520-4":"6100","ms5520-5":"1","ms5520-7":"5306","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"154.8759@2.448","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1546.732@5.6913333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"157.8968@7.6766667","ms5520-3":"6437","ms5520-4":"1","ms5520-5":"7269","ms5520-7":"5637","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1610.0472@5.693667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5724"},{"Metabolite":"168.9595@2.9203331","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11204"},{"Metabolite":"1682.3773@5.691666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5329","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5275"},{"Metabolite":"196.8184@2.103","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"75188","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"198.8152@3.0553334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9524","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside","ms5520-3":"9685","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine -3.4276667","ms5520-3":"17785","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine -3.618333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7961","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5185"},{"Metabolite":"2,4-Dinitrophenylhydrazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -1.3356667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"220.8528@2.372","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"23-nor-22-oxo-chol-5-en-3beta-ol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6305","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"242.0368@2.868333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"256.8297@2.1013334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"61634","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"258.8267@2.138","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"60285","ms5520-13":"1"},{"Metabolite":"265.9188@1.1063333","ms5520-3":"1","ms5520-4":"8175","ms5520-5":"1","ms5520-7":"21416","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"266.9191@0.91733336","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5268"},{"Metabolite":"268.8577@1.025","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6904","ms5520-13":"1"},{"Metabolite":"273.8907@5.412","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"35476","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"280.9431@1.4926666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate -2.8216667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,4',5-Trihydroxystilbene","ms5520-3":"22374","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3',4'-dihydroxyflurbiprofen","ms5520-3":"9235","ms5520-4":"1","ms5520-5":"19369","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"366.9423@1.7653333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7327","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"377.0505@1.107","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5620","ms5520-7":"5747","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Amino-4-hydroxybenzoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate -1.0186667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide -3.3356667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Isopropylcatechol -1.632","ms5520-3":"75401","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6905","ms5520-13":"1"},{"Metabolite":"3-Mercapto-2-mercaptomethylpropanoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-methyl-tetradecanedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12017","ms5520-13":"1"},{"Metabolite":"426.2025@0.9083333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"463.9859@2.2180002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9736","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"491.2876@1.4826666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"495.859@7.2673335","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxy-2-quinolone -1.1643333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxy-2-quinolone -1.4356667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-keto palmitic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Methyl-3-oxoadipate","ms5520-3":"1","ms5520-4":"19608","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Pentenoic acid, 3-oxo-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Pentenoic acid, 3-oxo- -2.8733332","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Pentenoic acid, 3-oxo- -5.7076664","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.2383335","ms5520-3":"1","ms5520-4":"1","ms5520-5":"41362","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"30316"},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.502","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6197"},{"Metabolite":"508.064@2.7866666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15146"},{"Metabolite":"548.2964@1.8386666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"566.0245@1.1066666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"580.9535@1.4253334","ms5520-3":"1","ms5520-4":"9323","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"590.9074@5.6896667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Cholestene-3?,7?,12?,25,26-pentol -1.4466667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxyisourate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9554"},{"Metabolite":"6?-Methylprednisolone Acetate -1.0103333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"617.2055@1.8373333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"650.1075@1.0623333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"654.1998@1.0696667","ms5520-3":"6237","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"657.5406@1.0833334","ms5520-3":"1","ms5520-4":"13939","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5262","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"677.1066@1.1313334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Thioguanosine monophosphate -2.9136667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15361"},{"Metabolite":"6-Thioxanthine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"726.1171@1.0586667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"726.8826@5.6809998","ms5520-3":"8748","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8689","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Hydroxyrisperidone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-nonynoic acid -1.258","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9150"},{"Metabolite":"818.0241@1.4243332","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"871.1923@1.018","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-Demethyllatifolin -1.946","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9,11-Octadecadiynoic acid, 8-oxo-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9,12-dioxo-dodecanoic acid -1.3846666","ms5520-3":"1","ms5520-4":"9327","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9,12-dioxo-dodecanoic acid -1.4790001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5126","ms5520-13":"1"},{"Metabolite":"95.9324@2.405","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10280","ms5520-13":"1"},{"Metabolite":"973.6687@5.764","ms5520-3":"1","ms5520-4":"5299","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.7983333","ms5520-3":"5963","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-Hydroxyrisperidone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7580","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-Hydroxyrisperidone -1.2563334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"25001","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9S,12S,13S-trihydroxy-10E-octadecenoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acenaphthenequinone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Akeboside Ste","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"altretamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7570"},{"Metabolite":"Artemetin -1.2420001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Artocarpetin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8988","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asn Asn Asn","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18314"},{"Metabolite":"Asn-Trp-OH -1.111","ms5520-3":"6434","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asp-Asn-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Aspirin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"22008","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Azathioprine","ms5520-3":"1","ms5520-4":"7534","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Aziridyl benzoquinone -2.111","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"31641"},{"Metabolite":"Baptifoline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10455"},{"Metabolite":"bayogenin 3-O-cellobioside -1.1213332","ms5520-3":"7921","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benoxacor -2.2353334","ms5520-3":"7478","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bestatin -2.857","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"75628","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H4 Cl2 O2","ms5520-3":"1","ms5520-4":"7229","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H5 N3 O S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7503"},{"Metabolite":"C11 H19 Cl O11 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H5 Cl N2 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13429","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H9 N2 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H9 N2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H16 N7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"28434"},{"Metabolite":"C12 H2 N O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9826","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H N3 O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"12548","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H16 O7 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"28452"},{"Metabolite":"C14 H24 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8148","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H10 N4 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H Cl3 O13 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H5 Cl N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H17 Cl N6 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H2 Cl2 N O S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6482","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H2 N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H20 N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7953"},{"Metabolite":"C17 H24 N2 O3 -1.473","ms5520-3":"1","ms5520-4":"1","ms5520-5":"33535","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H38 Cl N16 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5353"},{"Metabolite":"C17 H6 N2 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H2 N O2","ms5520-3":"6349","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H N2 O13","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11694","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H14 N4 O12 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H4 N2 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10252"},{"Metabolite":"C19 H44 N6 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13251","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H14 N15 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H16 Cl2 N O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H2 N4 O4 S","ms5520-3":"9220","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H16 Cl N5 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H6 N3 O5","ms5520-3":"1","ms5520-4":"13416","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H8 N O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"107669","ms5520-11":"8528","ms5520-13":"1"},{"Metabolite":"C22 H11 N3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H3 Cl N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8605","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H33 N15 O11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H28 Cl2 N O27","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H28 N21 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H3 Cl2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11933"},{"Metabolite":"C23 H5 Cl O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10848","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H15 N O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H18 N15 O2 -2.912","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8721"},{"Metabolite":"C24 H5 Cl N6 O16 S -1.0346667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H20 Cl2 N11 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H30 Cl3 N4 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"29621"},{"Metabolite":"C26 H30 N25 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10485","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H6 N O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H10 O2 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H33 Cl N O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H38 N14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H42 N14 O13","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H8 N2 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H9 Cl3 N2 O5","ms5520-3":"1","ms5520-4":"21728","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H8 Cl N6 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H9 N O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H11 N2 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H35 N12 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H47 Cl N2 O4 S","ms5520-3":"5913","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H24 Cl N O30 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H33 Cl N O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H18 N12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H25 Cl2 N2 O11 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H27 N O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H35 Cl2 N2 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H54 N5 O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H35 Cl N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H9 N11 O25","ms5520-3":"6196","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H24 Cl O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H54 N27 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H59 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5538","ms5520-13":"1"},{"Metabolite":"C39 H69 Cl N2 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7842","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7071"},{"Metabolite":"C4 H12 N O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"60300","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H3 N2 O S4","ms5520-3":"17160","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9324","ms5520-13":"1"},{"Metabolite":"C4 H4 N2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"17730","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H4 O S4 -5.4113336","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"80396","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H5 Cl2 O S4 -1.0253333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H7 N3 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"46231","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H8 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6920","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H23 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H89 Cl2 N11 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10547"},{"Metabolite":"C43 H51 Cl3 N18 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C43 H87 N7 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5356"},{"Metabolite":"C44 H21 N16 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H42 N2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H79 N O S2","ms5520-3":"1","ms5520-4":"14381","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H81 N O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5757"},{"Metabolite":"C49 H2 Cl3 N3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8520","ms5520-9":"1","ms5520-11":"8747","ms5520-13":"1"},{"Metabolite":"C49 H68 N S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H O6 S -6.354","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"24470"},{"Metabolite":"C5 H O6 S -6.6386666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H8 O9 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H27 N O2","ms5520-3":"8210","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5648","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C58 H86 N4 O6 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12152"},{"Metabolite":"C6 H O4 S -2.7863333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15413"},{"Metabolite":"C6 H10 Cl3 N4 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H6 N O3","ms5520-3":"1","ms5520-4":"7534","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H8 Cl O3 S -2.1723335","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"20026","ms5520-13":"1"},{"Metabolite":"C7 H13 Cl3 N4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"25077","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H14 N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H16 O2 S3 -2.0956666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8773","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H3 N2 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"17906","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H9 Cl N O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10166"},{"Metabolite":"C8 H5 Cl2 N5 O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H5 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H8 N3 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5434","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H7 N S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H8 Cl3 N5 O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H8 N O4 S","ms5520-3":"1","ms5520-4":"9479","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carboxyprimaquine -1.9376665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16215"},{"Metabolite":"CAY10487","ms5520-3":"1","ms5520-4":"11600","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CCT018159","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorobenside -2.3636665","ms5520-3":"1","ms5520-4":"23667","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CI Acid Orange 3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cinnavalininate -1.0693332","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.7853334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7785","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Convicine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Crenatine A","ms5520-3":"20939","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Crenatine A -0.89433336","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Crenatine A -1.007","ms5520-3":"7924","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cyclic 2,3-bisphospho-D-glycerate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11395","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Deacetoxy(7)-7-Oxokhivorinic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5014"},{"Metabolite":"Deuteroporphyrin IX","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"19727","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DG(18:3(9Z,12Z,15Z)/15:0/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8514","ms5520-7":"24218","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diethyl Oxalpropionate","ms5520-3":"77555","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11837","ms5520-13":"1"},{"Metabolite":"Diethyl Oxalpropionate -2.398","ms5520-3":"524525","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8758","ms5520-13":"1"},{"Metabolite":"Dihydroartemisinin -1.3089999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6991","ms5520-13":"1"},{"Metabolite":"Dinoflagellate luciferin -1.104","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8411"},{"Metabolite":"Dioxacarb","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DL-Glycerol 1-phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6881","ms5520-13":"8639"},{"Metabolite":"Endothal -1.089","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Formimino-L-glutamic acid","ms5520-3":"1","ms5520-4":"35411","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7174"},{"Metabolite":"Formimino-L-glutamic acid -1.8066667","ms5520-3":"1","ms5520-4":"61729","ms5520-5":"17877","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ganglioside GM2 (d18:1/14:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5091","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"gibberellin A2 O-beta-D-glucoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7954","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gln Gln Trp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6145","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gln Pro Trp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5361"},{"Metabolite":"Glucoarabin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"33859","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glucoheptonic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6979"},{"Metabolite":"Glu-P-2 -2.215","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8157","ms5520-13":"1"},{"Metabolite":"Glyburide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Granisetron metabolite 3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Grepafloxacin glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hallactone A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6155"},{"Metabolite":"Hippeastrine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"His Lys His","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7141","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hypoxanthine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11337","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Indole-3-carboxaldehyde -1.6016666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10677","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Inuline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isatin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"17949","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isocaespitol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lamioside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leucyl-leucine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leukotriene F4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"65131"},{"Metabolite":"L-prolyl-L-glycine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Luteolin 5,3'-dimethyl ether","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Makisterone A -1.456","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5045","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mefloquine","ms5520-3":"1","ms5520-4":"8159","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methasulfocarb","ms5520-3":"1","ms5520-4":"1","ms5520-5":"19320","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methylprednisolone succinate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13252","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine","ms5520-3":"6757","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nonate -1.7033333","ms5520-3":"75920","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8278","ms5520-13":"1"},{"Metabolite":"Norbormide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Okanin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Oligomycin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Orotidine -2.288","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"41359"},{"Metabolite":"Otonecine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Oxaloglutarate -2.0813334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PA(20:1(11Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Patulin -1.6636667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9944","ms5520-13":"1"},{"Metabolite":"p-Cresol sulfate -2.4483335","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pendimethalin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PG(14:0/0:0)[U]","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PG(O-16:0/13:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PGD2-dihydroxypropanylamine -1.5306667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenmedipham","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11493"},{"Metabolite":"Phenyl glucuronide -1.4233333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Physovenine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16516"},{"Metabolite":"PI(17:1(9Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Picolinic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"26244","ms5520-11":"1","ms5520-13":"19870"},{"Metabolite":"p-Phenetidine -2.8149998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Prasterone sulfate -0.908","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7618","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11823"},{"Metabolite":"Precorrin 1 -6.5553336","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Premithramycin A2'","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Proacacipetalin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Promacyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Propoxur","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"13448","ms5520-13":"1"},{"Metabolite":"Proscillaridin A -0.99600005","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Protionamide","ms5520-3":"11106","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PS(O-18:0/17:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quetiapine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Scutellarein 4'-methyl ether -2.158","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Secogalioside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"62999"},{"Metabolite":"Ser-Ser-OH -2.1706667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"20081","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Ser-OH -3.3636665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"19754","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Shihunine -3.577","ms5520-3":"1","ms5520-4":"20081","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"SN38 glucuronide","ms5520-3":"15405","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Steryl sulfate -1.1473333","ms5520-3":"9695","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10553"},{"Metabolite":"Stigmatellin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfacetamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9353"},{"Metabolite":"Sulfacetamide -2.8153334","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfamerazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tartrazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thioacetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiodiacetic acid sulfoxide -2.8123333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"40753","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Todralazine","ms5520-3":"8546","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Toxoflavine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -2.397","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"TRIBOA","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp Val Ala","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5415","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp-HoPhe-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"TXB2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5764","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr Tyr Trp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr Tyr Tyr","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Uracil mustard","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8084","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6302","ms5520-13":"1"},{"Metabolite":"URB447","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10152","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Val Val","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Valerosidatum -1.8356667","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Verteporfin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5146","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Xanthosine -2.0793333","ms5520-3":"1","ms5520-4":"10652","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Zinnolide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9538","ms5520-13":"1"},{"Metabolite":"Zygadenine -1.791","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(-)-Illudin M","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(-)-menthyl beta-D-glucoside","ms5520-3":"15330","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(-)-Salvisyriacolide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(+)-Columbianetin","ms5520-3":"41333","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol -1.3475","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12999","ms5520-13":"1"},{"Metabolite":"(10S)-Juvenile hormone III acid diol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.379","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6935","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1119331"},{"Metabolite":"(R)-(Homo)3-citrate","ms5520-3":"9461","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate -1.256","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(R)-Malate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8622","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(ѩ-Goniothalesdiol -1.344","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid -2.688","ms5520-3":"1","ms5520-4":"7695","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,2-Dihexanoyl-sn-glycerol -1.6905","ms5520-3":"1","ms5520-4":"12503","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate -1.6905","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"106862","ms5520-9":"1","ms5520-11":"1","ms5520-13":"24030"},{"Metabolite":"1,3,5-Trimethoxybenzene","ms5520-3":"24386","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,3-Dideacetylkhivorin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,3-Dideacetylkhivorin -2.5254998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,3-Dideacetylkhivorin -3.255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,3-Diphenyltetramethyldisiloxane","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,3-Diphenyltetramethyldisiloxane -2.121","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid","ms5520-3":"1","ms5520-4":"7593","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1002.5515@1.05","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1004.8364@5.717","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1006.5121@1.8355","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"101.9814@5.804","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1017.5872@1.0665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1019.2298@1.0095","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1020.4884@5.6965","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1020.5082@1.8334999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1026.258@1.01","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"103.9738@2.2995","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1032.985@0.953","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1035.3899@1.0095","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"104.9199@2.1935","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6543","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1043.1508@5.698","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8452","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1047.8115@5.7174997","ms5520-3":"6370","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1053.026@2.2315001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1091.2495@1.009","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1093.2457@1.0065","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.3615","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10-Desacetyltaxuyunnanin C -3.255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10-HODTA methyl ester","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9263"},{"Metabolite":"10-nitro,9Z,12Z-octadecadienoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6396","ms5520-13":"1"},{"Metabolite":"1120.2639@1.006","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1140.8127@5.714","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7909","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1164.2686@1.006","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1164.452@7.611","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1165.8143@5.6675","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1166.1501@5.689","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1191.9161@1.4265001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11-beta-hydroxyandrosterone-3-glucuronide -2.4794998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"42074","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11-beta-hydroxyandrosterone-3-glucuronide -2.8804998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7831","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11-Deoxocucurbitacin I","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8182"},{"Metabolite":"1206.4587@5.6895","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9413"},{"Metabolite":"1229.1259@5.6895","ms5520-3":"6427","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1251.7805@5.691","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1257.4965@5.774","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5235"},{"Metabolite":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.0675","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"30945","ms5520-13":"1"},{"Metabolite":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.2915001","ms5520-3":"12298","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -3.0349998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"27895","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1310.7936@1.1165","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"132.9143@2.4435","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14492","ms5520-13":"1"},{"Metabolite":"132.9145@2.0904999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8545","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1321.0378@2.3674998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1331.0435@2.2525","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1338.0996@5.6875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1342.7708@5.7025","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1345.0352@2.2765002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7705","ms5520-7":"1","ms5520-9":"5435","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"135.9017@1.1115","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"135.9019@2.089","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"250136","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1372.0411@2.209","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6349","ms5520-13":"1"},{"Metabolite":"1373.0452@2.295","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8198","ms5520-7":"10167","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1374.0413@2.224","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"138.8991@2.112","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1383.4225@5.6945","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1384.0349@2.3569999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6544","ms5520-13":"1"},{"Metabolite":"1398.0426@2.35","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8763","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"13-Hydroxypergolide glucuronide -1.5965","ms5520-3":"1","ms5520-4":"1","ms5520-5":"17885","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1406.085@5.6844997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1409.747@5.7035","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"16067","ms5520-13":"1"},{"Metabolite":"1412.0446@2.1859999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1413.5457@2.267","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5317","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1414.796@2.256","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1416.748@1.054","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1423.0442@2.2305","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1423.5435@2.275","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1424.0413@2.3485","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1427.54@2.3885002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8840","ms5520-13":"1"},{"Metabolite":"1427.541@2.269","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1438.7286@1.053","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"145.9776@2.157","ms5520-3":"5570","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1455.7574@1.0109999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1456.0847@5.6955","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1483.7863@1.066","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"14-methyl-20,14-retro-retinoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"16206","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1506.0842@5.689","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"155.9543@5.8500004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1587.3864@5.691","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1614.7249@5.6879997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6765","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1623.7345@5.6965","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"163.8468@2.2575002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"18606","ms5520-13":"1"},{"Metabolite":"168.0401@1.487","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"173.85@2.099","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"175.8471@2.1104999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"178.9191@2.1279998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"178.92@2.498","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6873","ms5520-13":"1"},{"Metabolite":"17-Epiestriol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"22039","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -1.4745","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"24777","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.0085","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"38638","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.2665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10748","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.3730001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"20224","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.4485002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"166383","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"183.0035@1.1075001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11146","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"18-oxo-Resolvin E1","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"194.8212@2.362","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"198.8153@2.4345","ms5520-3":"1","ms5520-4":"1","ms5520-5":"29065","ms5520-7":"48875","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Caffeoyl-beta-D-glucose -1.0235","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Hydroxyhexane-1,2,6-tricarboxylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Hydroxyhexane-1,2,6-tricarboxylate -6.052","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8749"},{"Metabolite":"2-(Acetamidomethylene)succinate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3,4'-Trihydroxy-4-Methoxybenzophenone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine -2.6095","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-dinor Thromboxane B1 -1.4879999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-Dinor-TXB2","ms5520-3":"8919","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-Dinor-TXB2 -1.5350001","ms5520-3":"8355","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,4,2',4'-Tetrahydroxychalcone","ms5520-3":"1","ms5520-4":"27916","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,4-Diamino-6-hydroxylaminotoluene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14457"},{"Metabolite":"2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"20-hydroxy-PGE2 -2.5904999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"217.8613@7.7255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7620"},{"Metabolite":"225.9241@2.0054998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"15460","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"236.9265@2.0925","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6422","ms5520-13":"1"},{"Metabolite":"237.8934@0.77349997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"239.9204@7.7115","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"246.9412@1.188","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"46205","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"249.9831@2.194","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"255.9426@3.4375","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10531","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"263.9446@1.1805","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"26-Hydroxybrassinolide -1.347","ms5520-3":"12623","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"277.0697@2.5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-1,2-bis(p-chlorophenyl)ethanol -1.971","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-2-deoxyisochorismate -6.237","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine","ms5520-3":"14037","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine -1.8535","ms5520-3":"14334","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Aminoacridone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Chloro-1,4-naphthoquinone -1.1949999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7597"},{"Metabolite":"2'-Deoxymugineic acid -6.138","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16689","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxy-2-hydropyrone-4,6-dicarboxylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5763","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.2415","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.335","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.3815002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2'-Hydroxydaidzein","ms5520-3":"1","ms5520-4":"6038","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-hydroxy-decanedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Methoxyestradiol-17? 3-sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid -2.3125","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-O-a-L-Fucopyranosyl-galactose -6.0594997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Oxo-4-methylthiobutanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Propylmalate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7688","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-(3,4-Dihydroxyphenyl)lactate","ms5520-3":"1","ms5520-4":"15992","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-(3,4-Dihydroxyphenyl)pyruvate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate -0.9015","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.3310001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid -1.2685001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2574999","ms5520-3":"5396","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.856","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"325.9408@2.7954998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6406","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"347.9935@1.188","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"349.9277@0.893","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"351.8672@6.6075","ms5520-3":"8072","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12468","ms5520-13":"1"},{"Metabolite":"358.0215@1.0525","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"41914","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9633","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Amino-4-hydroxybenzoic acid -0.9185","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate -1.0795","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.4345","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-hexenal","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Isopropylcatechol","ms5520-3":"8704","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-methoxy Limaprost","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9156","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3R-hydroxy-tridecanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Sulfino-L-alanine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8266"},{"Metabolite":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,12-dihydroxy-hexadecanoic acid","ms5520-3":"15890","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,5-didemethylsimmondsin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"405.8844@1.1905","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"425.8824@7.2455","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"439.2097@2.125","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5385"},{"Metabolite":"459.909@7.273","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"473.091@2.7810001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5879"},{"Metabolite":"492.0058@1.1085","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"493.8624@7.216","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Amino-4-deoxychorismic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Chlorobiphenyl -1.1905","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6964","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-ethyl-hexanoic acid","ms5520-3":"22926","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxy-2-quinolone -1.712","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6259","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxy-2-quinolone -1.972","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxy-2-quinolone -2.345","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4'-Hydroxypenbutolol glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxypenbutolol glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14134","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4'-Hydroxypenbutolol glucuronide -2.5305","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4'-Hydroxypenbutolol glucuronide -3.255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxyphenyllactic acid -1.3204999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11462","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Methylbenzyl alcohol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Methylthiobutyl-desulfoglucosinolate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"18569","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-oxo capric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone -1.246","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone -1.8735","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Sulfobenzaldehyde -0.99399996","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"51431"},{"Metabolite":"4-Sulfobenzoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Sulfobenzoate -0.913","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.3270001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.138","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.2315001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16707"},{"Metabolite":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,7,3',4',5'-Pentahydroxyflavanone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"508.9098@1.2205","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6627","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"510.1233@0.92","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"522.9204@5.6914997","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"532.2926@1.3434999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5137"},{"Metabolite":"534.2197@1.246","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"572.9945@1.5065","ms5520-3":"1","ms5520-4":"5255","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"593.2436@1.3495","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-aminosalicyluric acid -0.7385","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6283","ms5520-13":"1"},{"Metabolite":"5-azauridine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Fluoromuconolactone -2.017","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7978","ms5520-13":"1"},{"Metabolite":"5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside","ms5520-3":"11212","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxyectoine","ms5520-3":"1","ms5520-4":"44864","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5''-Phosphoribostamycin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5''-Phosphoribostamycin -2.5314999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13655"},{"Metabolite":"6,8-Dihydroxypurine -2.1185","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6?-Methylprednisolone Acetate -1.056","ms5520-3":"16755","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"606.1923@3.2540002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"612.414@1.379","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"619.2034@3.255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"622.2028@3.255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"642.6357@3.6269999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"656.0742@1.104","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"658.895@5.705","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8021"},{"Metabolite":"6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6E-nonenoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Methylmercaptopurine -2.3945","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Oxocineole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Thiouric acid -3.2354999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Thioxanthine -2.2635","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"31066","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"703.7208@5.769","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"709.3273@1.338","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"71.9535@2.2625","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"797.1716@1.0255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-hydroxy Tetranor Iloprost","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13623","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-keto-n-caprylic acid","ms5520-3":"18755","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-nonynoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Sulfocholic acid -1.459","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8253"},{"Metabolite":"80.9645@2.005","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"64585","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"80.9648@0.953","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"809.366@1.507","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"31294"},{"Metabolite":"825.16@1.043","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"840.6103@1.333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-D-Olivosyl-landomycin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-D-Olivosyl-landomycin -5.52","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-D-Olivosyl-landomycin -5.631","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8E,10E-Pentadecadienyl acetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-tridecynoic acid -1.115","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"92.9745@2.3060002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5795","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9482","ms5520-13":"1"},{"Metabolite":"94.0362@1.197","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13149","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"986.1638@1.019","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"988.1611@1.0185001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.6275","ms5520-3":"9946","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-Hydroxy-2,6-dichlorodibenzofuran","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"17407"},{"Metabolite":"9-undecynoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Abu-Asp-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"28787","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Abu-Asp-OH -2.118","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"24257","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acarbose (component 1)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acarbose (Glucobay)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acarbose (M8)","ms5520-3":"8834","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acesulfame-K","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acetylshikonin -1.6105001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ala Gln Phe","ms5520-3":"11592","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Alanylclavam","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9162","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Alanylclavam -1.13","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"alatolide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13702","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"alatolide -2.8825","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14732","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Alfentanil -1.5295","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Alfentanil -1.8429999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Allosamidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10823"},{"Metabolite":"alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid","ms5520-3":"1","ms5520-4":"10011","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Alteichin -3.4125","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Amprenavir","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Amprenavir -3.2565","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ancitabine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5080","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Androsterone glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"99061","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Anisole -0.775","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5626"},{"Metabolite":"Antimony tartrate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Antirrhinoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Archaetidylglycerol-myo-inositol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Archangelolide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Arg Phe Pro","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Arg Trp Arg -2.537","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Argyrolobine -3.367","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Argyrolobine -3.5085","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Artemether","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Artoindonesianin A -3.2625","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asn Phe Lys","ms5520-3":"9544","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asn Trp Leu","ms5520-3":"1","ms5520-4":"8067","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Aurasperone D","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Avermectin A2a aglycone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Avermectin B1b aglycone -1.0295","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ayapin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5731","ms5520-13":"1"},{"Metabolite":"Baptifoline -3.5265002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11919"},{"Metabolite":"Baptifoline -3.586","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13265"},{"Metabolite":"BAY-60-7550 -2.0805001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Beclomethasone dipropionate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7824","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benthiavalicarb isopropyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27154"},{"Metabolite":"Benzal chloride -7.2395","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bestatin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Biliverdin IX","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bis(4-hydroxyphenyl)methanol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Braxoron","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5309"},{"Metabolite":"Brevetoxin C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bryophyllin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bryophyllin A -1.4825001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Busulfan","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Butopyronoxyl -1.2939999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Byakangelicin","ms5520-3":"1","ms5520-4":"9393","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H N O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H10 Cl N O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"14486","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H10 O10 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"16211","ms5520-13":"1"},{"Metabolite":"C10 H10 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"21115","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H14 O5","ms5520-3":"31222","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H18 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"35207","ms5520-13":"1"},{"Metabolite":"C10 H2 N O6 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H25 N6 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H4 N O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H4 N3 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H5 N3 O S5 -2.861","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H11 N O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H14 N8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12880"},{"Metabolite":"C11 H17 N S3","ms5520-3":"1","ms5520-4":"15555","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H2 Cl N2 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H4 Cl2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H7 Cl N4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11303","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H12 N6 O2 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"15529","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H17 N2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H4 N O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H6 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H8 N8 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H N O2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H10 N8 O11","ms5520-3":"1","ms5520-4":"30572","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H25 Cl N9 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H5 N O6 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H11 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H2 N O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9480","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H2 N4 O3 S -2.8555","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10373"},{"Metabolite":"C14 H26 Cl2 N2 O3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H3 N O2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H3 N S3 -2.0055","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"15399","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H5 N3 O8","ms5520-3":"15455","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H9 Cl N7 O6 S4","ms5520-3":"1","ms5520-4":"57857","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H10 Cl N O7 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H10 N5 O12","ms5520-3":"1","ms5520-4":"16071","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H18 N2 O2 -2.1635","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H18 N2 O2 -2.4250002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22944"},{"Metabolite":"C15 H2 Cl N3 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H2 N O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H29 Cl O12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H3 N2 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11558"},{"Metabolite":"C15 H4 Cl N4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5845"},{"Metabolite":"C15 H8 N O12 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H9 Cl N O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"45424","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H16 N9 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11657"},{"Metabolite":"C16 H22 N2 O4 -2.8815","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"42009"},{"Metabolite":"C16 H27 Cl3 N3 O14 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H3 Cl3 O11 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H31 N4 O13 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H8 N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H N2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5203","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H16 Cl2 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5418","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H18 N2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18862"},{"Metabolite":"C17 H2 N2 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H29 N O6 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13821","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H3 N O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H36 N13 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"57155","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H6 N O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"23610","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H6 N2 O18 S2 -5.6850004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"33604","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H7 Cl O18 -1.0304999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H9 N2 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H Cl N3 O4 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H10 N3 O6 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H13 Cl N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H16 N8 O7 S2","ms5520-3":"1","ms5520-4":"16486","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13576","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H21 N8 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H28 Cl3 N O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H3 N O4","ms5520-3":"7285","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H3 N4 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5856"},{"Metabolite":"C18 H31 Cl2 N3 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H32 N9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H38 N12 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H4 N O6","ms5520-3":"9799","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H40 N3 O3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H7 Cl N O20 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H N O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7308","ms5520-13":"1"},{"Metabolite":"C19 H N O8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H N2 O4 -2.927","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"48273"},{"Metabolite":"C19 H10 N8 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8906"},{"Metabolite":"C19 H13 N14 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7113","ms5520-13":"1"},{"Metabolite":"C19 H28 Cl2 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H6 Cl N3 O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 Cl O5","ms5520-3":"10467","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H N S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H18 N2 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H3 Cl N2 O12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H3 Cl O","ms5520-3":"11999","ms5520-4":"1","ms5520-5":"18454","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H3 N2 O4 -2.9275","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H30 N20","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12533"},{"Metabolite":"C20 H32 N O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H35 Cl N2 O19 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H5 N O7","ms5520-3":"16845","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H5 N4 O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 N2 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H15 Cl N5 O14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H15 N17 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H20 O14 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H27 N12 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H29 Cl2 N O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H34 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H52 N7 O4 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H Cl N3 O19 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8117","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H11 N O11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9831","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H2 O14 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H20 N2 O S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H21 N2 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H N O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8665"},{"Metabolite":"C23 H N2 O S -1.9805","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11556","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H29 N15 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13428","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H30 N14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"15423","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H30 N14 -4.318","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9539","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H39 N5 O15 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H40 Cl N O7 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H10 O6 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H13 N","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14227"},{"Metabolite":"C24 H18 Cl N4 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H26 Cl N6 O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H36 N7 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"197092","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H48 Cl2 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H51 N O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H7 O11 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24:1-OH Sulfatide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5478"},{"Metabolite":"C25 H20 Cl2 N3 O11 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H34 N7 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H34 N7 O3","ms5520-3":"44032","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H35 N5 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H45 N2 O S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H55 Cl N6 O2 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5310"},{"Metabolite":"C26 H23 N14 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5012","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H30 N28 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H32 N20 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H33 Cl O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H38 N10 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H40 O8 -1.9005","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H43 N7 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H50 N11 O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11822"},{"Metabolite":"C27 H29 Cl N16 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H31 Cl2 N2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H39 Cl N3 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H40 N7 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H42 N10 O2","ms5520-3":"9233","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5328","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H43 Cl N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8014","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H52 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6526","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H56 N6 O12 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H S -2.856","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H2 Cl S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H9 N7 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18900"},{"Metabolite":"C29 H11 N O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H11 N7 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6751"},{"Metabolite":"C29 H16 N17","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H30 N16 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"24051"},{"Metabolite":"C29 H36 N20 O14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H39 N25 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H5 N5 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H5 O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5080"},{"Metabolite":"C29 H52 Cl N O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7389","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H53 Cl N6 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5643"},{"Metabolite":"C29 H56 N3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22931"},{"Metabolite":"C3 H N O2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9397","ms5520-13":"1"},{"Metabolite":"C3 H10 Cl3 N6 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H2 Cl O -2.183","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H2 N4 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H3 N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H13 O30 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H29 N O11 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H34 N3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H41 Cl N2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H42 N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H67 N7 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"14489","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H N O28","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H12 Cl N13 O23 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5200","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H29 N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H36 N27 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H62 N26 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H63 N2 O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15613"},{"Metabolite":"C31 H63 N25 O8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H7 Cl O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H19 N6 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H23 Cl N8 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H23 N8 O S -1.082","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"38229","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H26 Cl N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H36 N4 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H37 N8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H39 N15 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H41 Cl O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H44 N4 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H46 N10 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H50 N23","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H4 O6","ms5520-3":"1","ms5520-4":"5820","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H41 N2 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H47 N S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H52 N5 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18725"},{"Metabolite":"C34 H10","ms5520-3":"11591","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H13 N3 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6261","ms5520-13":"1"},{"Metabolite":"C34 H27 N8 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H30 Cl N O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H42 N27","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H50 Cl N O","ms5520-3":"5102","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H25 N5 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H25 N8 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H43 N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H44 N S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H56 N5 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9146"},{"Metabolite":"C35 H56 N5 O S3 -2.1055002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11369"},{"Metabolite":"C35 H63 Cl N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"12430","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H19 N5 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H26 N15 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H33 N3 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5838"},{"Metabolite":"C36 H39 N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H44 N20 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H32 N10 O4 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H35 N O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H44 N9 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H75 Cl N8 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7375"},{"Metabolite":"C38 H17 Cl N7 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H24 N15 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H28 N15 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H39 N3 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H45 N15 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H21 Cl N8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H21 N18","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H39 N10 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"19083","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H44 Cl N4 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5781"},{"Metabolite":"C39 H46 N18 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H48 N O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H52 N2 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18760"},{"Metabolite":"C39 H77 Cl3 N3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11398","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H2 Cl N3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H2 N2 O2 S","ms5520-3":"1","ms5520-4":"35511","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H4 O2 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H5 Cl2 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H5 Cl3 N O","ms5520-3":"1","ms5520-4":"10858","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H6 N O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"235541","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H9 Cl2 N O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H15 N12 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H19 N9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H21 N9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H30 N6 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H35 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7335","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H81 Cl2 N4 O12 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H9 N4 O S3","ms5520-3":"1","ms5520-4":"13283","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H25 N9 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H26 Cl N4 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H27 N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H27 N3 O15 S2","ms5520-3":"1","ms5520-4":"9126","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H28 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H59 N5 O10 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H77 Cl2 N4","ms5520-3":"1","ms5520-4":"6088","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H24 N22 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9970"},{"Metabolite":"C42 H29 N5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H32 N9 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8729","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H33 N12 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C43 H28 N2 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C43 H36 N5 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C43 H67 N8 O","ms5520-3":"1","ms5520-4":"9305","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C43 H70 N3 O10 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H33 N9 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13201","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H35 N O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H40 N16 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H52 Cl N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5608","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H70 O11 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H70 O11 S -3.253","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H75 N O6","ms5520-3":"1","ms5520-4":"6010","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H69 N5 O2","ms5520-3":"1","ms5520-4":"22584","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H72 O11 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H81 N O2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9222"},{"Metabolite":"C46 H38 N7 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H60 N23 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H60 N23 O3 -2.5285","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C47 H56 N5 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C47 H58 N4 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C48 H60 N8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C49 H58 N8 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C49 H66 N4 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H Cl2 O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7817","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H O6 S -6.235","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H13 N O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6868","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H3 Cl O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11165","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H6 Cl N6 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H6 Cl2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H6 Cl3 N3 O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H6 N4 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14416","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H6 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H42 Cl2 N S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H60 N11 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H74 N6 O14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C52 H27 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C52 H57 N6 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C52 H60 N11 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C53 H27 N12 O5 S2","ms5520-3":"7397","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C54 H46 N6 O2 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C54 H62 N15","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6617","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C55 H56 N5 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C55 H75 N9 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C58 H64 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H4 N O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15425"},{"Metabolite":"C6 H5 Cl S -2.134","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H8 Cl N3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H11 N4 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H12 N2 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5229"},{"Metabolite":"C7 H13 N2 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H16 Cl N4 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H2 Cl N2 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H2 O5 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H2 O7 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H5 Cl N O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H6 Cl O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H6 O9 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7383","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C75","ms5520-3":"1","ms5520-4":"1","ms5520-5":"9533","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H2 Cl N2 O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H5 Cl2 N3 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H7 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H7 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22658"},{"Metabolite":"C9 H O12 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H13 N S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"154417"},{"Metabolite":"C9 H14 Cl3 N3 O8 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H2 Cl2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6198","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H5 N3 O12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H7 N O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13281","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H8 N7","ms5520-3":"42082","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Caffeoquinone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Calomelanol D","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Calycanthidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5807","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carbidopa -3.8990002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carboxyprimaquine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"28153"},{"Metabolite":"Caryoptin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CAY10594 -1.7255001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CAY10622","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CAY10622 -2.1100001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CAY10625 -1.0355","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6245","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ceanothine B -1.8405001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cefacetrile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cetiedil","ms5520-3":"10451","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CGP 28014","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chaksine -1.3955","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chloraminophenamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8367","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorhexidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorophyll b","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6182","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cholic Acid Methyl Ester","ms5520-3":"7541","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7841","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cinegalline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7790","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ciprofibrate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9752","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -1.855","ms5520-3":"13186","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Clorgyline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5401"},{"Metabolite":"Colchicine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5807"},{"Metabolite":"Coronene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cortisone acetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Creatinol-O-Phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Crimidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Crossbyanol A di-acetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7305"},{"Metabolite":"Cucurbitacin F","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cucurbitacin F -1.5815","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cyclacillin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5279","ms5520-13":"1"},{"Metabolite":"Cyhalothrin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cys Cys Cys","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cys Trp Trp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cytotrienin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10057"},{"Metabolite":"Debromoaplysiatoxin -3.5830002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Debromohymenialdisine","ms5520-3":"1","ms5520-4":"9475","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Decoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7070"},{"Metabolite":"Deethylatrazine","ms5520-3":"6379","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dehydroisoandrosterone 3-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11823","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dehydropachyrrhizone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Delcosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Deoxythymidine triphosphate (dTTP) -1.425","ms5520-3":"1","ms5520-4":"49939","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desmethyl fluvoxamine -2.951","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5599"},{"Metabolite":"DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] -3.1875","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diallyl Trisulfide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dibutyl succinate -1.5015","ms5520-3":"1","ms5520-4":"12310","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dichlorophene","ms5520-3":"13065","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dichlorophene -1.8540001","ms5520-3":"14271","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diclofop methyl -0.774","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7349","ms5520-13":"1"},{"Metabolite":"Dicyclohexyl phthalate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diethyl Oxalpropionate -2.7005","ms5520-3":"13677","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diethylstilbestrol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diflufenican -0.98749995","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydroartemisinin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydrocodeine-6-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydroisolysergic acid II -1.494","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester -1.7295","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"22338","ms5520-13":"1"},{"Metabolite":"Dihydroxycarteolol M2 -2.7884998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dimethyl sulfate -1.1625","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"54814","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dimethyldisulfide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dinoterb -2.1529999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dioxacarb -1.326","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"30059","ms5520-13":"1"},{"Metabolite":"Divostroside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dyphylline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dyphylline -3.3130002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"E-64c","ms5520-3":"1","ms5520-4":"14767","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"ecdysone palmitate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"11561","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Embigenin 2''-(2'''-acetylrhamnoside)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Enalkiren","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Enicoflavine","ms5520-3":"1","ms5520-4":"5835","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ent-afzelechin-7-O-beta-D-glucopyranoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9115","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9169998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12428"},{"Metabolite":"Epimedoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epimedoside A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epimedoside A -3.2555","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethacrynic acid M1","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"17733","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethionamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"334585","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethofumesate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethyl Oxalacetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethyl syringate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Euchrenone b3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13975"},{"Metabolite":"Euphornin","ms5520-3":"24858","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Euphornin -1.4065","ms5520-3":"5935","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"F4-Neuroprostane (7-series)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Faropenem","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Felbamate monocarboxylate","ms5520-3":"1","ms5520-4":"8978","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ferimzone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Filicin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7496"},{"Metabolite":"FK463","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6186"},{"Metabolite":"flumethasone pivalate -2.0745","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fluorofelbamate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fluphenazine (further oxidation of piperazine ring)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7627"},{"Metabolite":"Fluticasone 17-carboxylic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Flutolanil","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Formimino-L-glutamic acid -2.1475","ms5520-3":"1","ms5520-4":"139147","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Formimino-L-glutamic acid -2.313","ms5520-3":"1","ms5520-4":"89317","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furafylline -6.058","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furamizole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7860","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furfural diethyl acetal","ms5520-3":"29473","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furfural diethyl acetal -1.7055","ms5520-3":"38745","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furfural diethyl acetal -2.4085002","ms5520-3":"51312","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furocaespitane","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fusicoccin H","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Futalosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Galactinol dihydrate -5.777","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"22888","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Galactitol 1-phosphate","ms5520-3":"1","ms5520-4":"8794","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"geodisterol-O-sulfite","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8698"},{"Metabolite":"Ginkgolide C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gln Thr Glu","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gln Trp Lys","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glu Gln Ile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glu Glu Arg","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glu Leu Trp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glu Trp Trp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glucocheirolin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13641"},{"Metabolite":"Glucohirsutin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glycyl-L-leucine -6.7135","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Goitrin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Grepafloxacin glucuronide -3.035","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12364","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"GYKI 52895","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6256"},{"Metabolite":"Heudelottin C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hexacosanedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hippurin-1","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11593"},{"Metabolite":"His Arg Arg","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5664","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Homaline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Homaline -5.9490004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Homatropine -1.339","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hyaluronic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hydrocortisone butyrate propionate -1.259","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"13771","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hydroxyibuprofen -1.5834999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6135"},{"Metabolite":"Hypercalin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6219"},{"Metabolite":"Hypotaurocyamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"24559"},{"Metabolite":"Ile Val Trp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ile-HoPhe-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ile-lle-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13280"},{"Metabolite":"Indole-3-carboxaldehyde -4.4820004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ingenol 3,20-dibenzoate -3.257","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Iprobenfos","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8511"},{"Metabolite":"Isodalbergin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isodalbergin -1.199","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isoguanosine -2.4029999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isorhamnetin 3-gentiotrioside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6294"},{"Metabolite":"JP104","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"JWH 018 6-methoxyindole analog","ms5520-3":"8739","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kaempferol 3-(2''-(E)-p-coumaroyl-6''-acetylglucoside)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8265","ms5520-13":"1"},{"Metabolite":"Kalbreclasine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kanokoside C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8245","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kanokoside C -1.0735","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9618"},{"Metabolite":"Khellin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kurilensoside J","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kurilensoside J -1.8994999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kurilensoside J -3.255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kurilensoside J -3.256","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lactone of PGF-MUM","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lanceotoxin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13193"},{"Metabolite":"Lanceotoxin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"36085"},{"Metabolite":"Lanceotoxin B -2.429","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16308"},{"Metabolite":"Lanceotoxin B -2.6065001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16092","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Landomycin D","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lathyrine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12206","ms5520-13":"1"},{"Metabolite":"Lathyrine -5.696","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5993","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leu Ala","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leukotriene E4 methyl ester","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5312","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"LFM-A13","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Homoserine lactone -5.675","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lipoxin E4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"27559"},{"Metabolite":"Lisuride -0.8995","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10885","ms5520-13":"1"},{"Metabolite":"lithocholic acid sulfate -1.1495","ms5520-3":"1","ms5520-4":"5298","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Olivosyl-oleandolide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lophotoxin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-threo-3-Methylmalate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12930","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lunarine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5111"},{"Metabolite":"L-Urobilinogen -2.1114998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lusitanicoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mallotophenone","ms5520-3":"1","ms5520-4":"6739","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MC-5127","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10855","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Melampodin A","ms5520-3":"1","ms5520-4":"11041","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Melezitose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mephenesin -1.5735","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Met Trp","ms5520-3":"13486","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Met-Asn-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.84099996","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methyl Gamboginate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Metyrapol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MG(0:0/20:3(8Z,11Z,14Z)/0:0)","ms5520-3":"7746","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"21286","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo -1.2555","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Milrinone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8867"},{"Metabolite":"Mitragynine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Moexipril","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"15093","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mollupentin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"monodesmethyl chlorpheniramine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Monomethyl sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Montanin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7587","ms5520-13":"1"},{"Metabolite":"Mycalamide A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"21851","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Myristic Acid Alkyne","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N,N'-bis(2-chloroethyl)- Urea (Carmustine Metabolite)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N,N-Dihydroxy-L-tyrosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N2,N5-Dibenzoyl-L-ornithine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11792"},{"Metabolite":"N2-Acetyl-L-aminoadipate -6.0755","ms5520-3":"1","ms5520-4":"18149","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Acetyl-9-O-lactoylneuraminic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Acetyl-L-2-amino-6-oxopimelate","ms5520-3":"1","ms5520-4":"7200","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Acetyl-leu-leu-tyr-amide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"15416","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Acetylsulfadiazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nap-Nap-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"n-Butyl-2-cyanoacrylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5599"},{"Metabolite":"N-Desmethyltolmetin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7214","ms5520-13":"1"},{"Metabolite":"N-Feruloylglycine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8036","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nigakilactone M","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"14882","ms5520-13":"1"},{"Metabolite":"Nimustine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5044","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nitrotyrosine -0.7335","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7022","ms5520-13":"1"},{"Metabolite":"Nitrovin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"15555","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Nitrosoproline -1.4154999","ms5520-3":"1","ms5520-4":"26677","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"NU 7026","ms5520-3":"10737","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nystatin A1","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"o-Benzosemiquinone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12414"},{"Metabolite":"o-Hydroxyatorvastatin (Glucoronide_2)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9725"},{"Metabolite":"Orotidine -1.119","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ouabain","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Paeonolide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pandaroside A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pandaroside A -1.4645","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pantetheine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"22299","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Patulin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8302"},{"Metabolite":"Pectenotoxin 1","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Penicillic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pentadecyl oleate","ms5520-3":"1","ms5520-4":"14427","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pentetic acid","ms5520-3":"14557","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Perindoprilat lactam A -1.6065","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Permethrin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phe Gln Glu","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7424","ms5520-11":"1","ms5520-13":"6119"},{"Metabolite":"Phe Phe Arg","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phe Phe Ile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"24238","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenyl beta-D-glucopyranoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phosphoenol-4-deoxy-3-tetrulosonate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phosphoribosylamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Hydroxygliquidone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16122"},{"Metabolite":"Phytuberin -2.4895","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI(16:0/18:2(9Z,12Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI(P-18:0/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18064"},{"Metabolite":"Pinnasterol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PIP(16:1(9Z)/18:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pivalic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Poly-g-D-glutamate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pongamoside C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Precorrin 1","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pregnanolone sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Prenyl-L-cysteine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pro Pro Met","ms5520-3":"1","ms5520-4":"9166","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pro Trp Gly","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) -1.8745","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Propanil","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22239"},{"Metabolite":"Protionamide sulfoxide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"protoporphyrin IX","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PS(16:0/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pterosterone -1.2585","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pterosterone -1.836","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ptilosaponoside B -2.6065001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"15191","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ptilosaponoside B -3.2535","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pyributicarb","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pyrimethamine-1-N-Oxide","ms5520-3":"1","ms5520-4":"20895","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quercetagetin hexamethyl ether","ms5520-3":"1","ms5520-4":"13086","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quercetin 3-glucuronide-3'-sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quizalofop","ms5520-3":"1","ms5520-4":"9581","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"R207910","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ranunculin -2.1634998","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Resiniferatoxin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6911"},{"Metabolite":"Rosavin -0.967","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sarmentoside B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9925","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sarothralin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Scandoside methyl ester","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Se-Adenosylselenohomocysteine -2.7955","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"sec-o-Glucosylhamaudol -1.6665001","ms5520-3":"1","ms5520-4":"39862","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"sec-o-Glucosylhamaudol -3.1729999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser Arg","ms5520-3":"5280","ms5520-4":"10807","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser His His","ms5520-3":"1","ms5520-4":"7470","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sertraline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"S-Formylmycothiol","ms5520-3":"12312","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Simplexin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Simvastatin-6'-carboxylic acid","ms5520-3":"37216","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sinapic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Steryl sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfanilamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Syringolin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5836","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauroursocholic acid -1.6835","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauroursocholic acid -3.6415","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauroursocholic acid -4.2625","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauroursocholic acid -4.4245","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tecnazene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6285","ms5520-11":"1","ms5520-13":"6814"},{"Metabolite":"Tenovin-6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tephrowatsin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7771","ms5520-13":"1"},{"Metabolite":"Terbinafine metabolite glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiamethoxam","ms5520-3":"1","ms5520-4":"18967","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiopurine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16547"},{"Metabolite":"Thonningianin B -1.174","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12802","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thr Leu","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tiapride","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Totarol-19-Carboxylic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Transfluthrin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"TRIBOA -5.6965","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trichostatin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7180","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tridiphane","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Triflumizole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp Trp Asp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6741"},{"Metabolite":"Trp Tyr Phe -1.2625","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tylosin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tylosin -1.0955","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr Tyr Phe","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr Tyr Pro -2.411","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr Tyr Trp -1.5255","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyrindoxyl sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"TyrMe-Nap-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr-Met-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"21978"},{"Metabolite":"UDP-alpha-D-galacto-1,4-furanose","ms5520-3":"10142","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Unoprostone isopropyl ester -1.4015","ms5520-3":"6139","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Uplandicine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Uracil mustard -1.5534999","ms5520-3":"1","ms5520-4":"7420","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Usambarensine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Val Asn Asp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10911"},{"Metabolite":"Valacyclovir","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Vernodalol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6804"},{"Metabolite":"Wightin -2.4559999","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Xipamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16412"},{"Metabolite":"Xipamide O-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(-)-Asbestinine 2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(-)-Deltoin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(-)-Fusicoplagin A -1.483","ms5520-3":"7880","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(+)-Eudesmin -0.993","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18404"},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8101"},{"Metabolite":"(10S)-Juvenile hormone III acid diol -1.532","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(1R,4R)-Dihydrocarvone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(2S)-2-Phospholactate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"24340","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.39","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.867","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(4S)-4,5-Dihydroxypentan-2,3-dione -6.062","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(E)-2-(Methoxycarbonylmethyl)butenedioate -2.877","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(N-Sulfoindol-3-yl)methylglucosinolate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(S)-2-Ethyl-3-hydroxypropionic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(S)-ACPA -0.738","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"19198","ms5520-13":"1"},{"Metabolite":"(S)-beta-Methylindolepyruvate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(ѩ15-HEDE","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(ѩ-Goniothalesdiol -1.575","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"(ѩ-Naringenin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"?-Hexalactone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1(3)-glyceryl-PGH2 -3.342","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,2-Dihydroxynaphthalene-6-sulfonate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1,3,5-Trimethoxybenzene -2.024","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10,15-Octadecadienoic acid, 9,12,13-trihydroxy-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1002.4004@7.095","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1018.2282@1.009","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"102.929@1.188","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1020.2166@5.994","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1025.9343@1.432","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"103.9737@2.159","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1032.3252@5.677","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1046.2462@1.01","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1056.9042@2.404","ms5520-3":"1","ms5520-4":"7577","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"106.9174@2.177","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1062.179@1.017","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1072.8252@5.715","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1078.0288@2.27","ms5520-3":"1","ms5520-4":"7233","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1079.529@2.32","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1080.0225@2.37","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10-Desacetyltaxuyunnanin C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"10-Hydroxydihydrosanguinarine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1100.3119@5.687","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"10354","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1106.0288@2.279","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1120.4888@5.694","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1120.822@5.694","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7799","ms5520-13":"1"},{"Metabolite":"1134.1387@5.695","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1141.5846@5.767","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1143.1517@5.707","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1157.5647@5.774","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5706"},{"Metabolite":"1164.4551@7.549","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1168.3007@5.694","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"117.93@1.198","ms5520-3":"1","ms5520-4":"1","ms5520-5":"41436","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1186.0302@2.309","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1189.9208@1.433","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"119.0093@2.163","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1190.5258@5.767","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one -1.213","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one","ms5520-3":"5945","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11beta-Hydroxyprogesterone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5612"},{"Metabolite":"11-lauroleic acid -1.174","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"11-lauroleic acid -1.35","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1208.7972@5.67","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1222.4958@7.565","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1223.5421@5.768","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1224.7811@5.678","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1236.287@5.694","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1247.1113@5.706","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1247.4497@5.688","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1255.7728@1.001","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1264.4819@5.779","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5637"},{"Metabolite":"1265.305@1.008","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1265.4825@5.774","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1266.3062@1.007","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1270.1111@5.69","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1273.484@5.771","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1275.482@5.767","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1279.4594@5.682","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"128.9519@2.229","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1292.4366@5.675","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"12-Hydroxybenzo[a]pyrene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"12-Hydroxydihydrochelirubine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"12-Hydroxyergometrine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"13,14-dihydro-15-keto-tetranor PGF1?","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1315.7689@5.686","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1318.5369@2.304","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1319.0397@2.198","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"132.0142@2.148","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1320.1102@5.7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1320.5303@2.321","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7602","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1322.0302@2.381","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1324.4486@5.671","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1328.0339@2.192","ms5520-3":"5563","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1329.0336@2.305","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6479","ms5520-13":"1"},{"Metabolite":"1329.2427@2.321","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6158","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"133.9081@2.153","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15272"},{"Metabolite":"133.9083@2.461","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"133.9523@2.329","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1330.0361@2.308","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1333.4688@5.774","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1338.2665@5.698","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1341.4635@5.77","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1344.0479@2.178","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1344.539@2.27","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1347.0386@2.328","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"135.8882@1.189","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"52125","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"135.8937@1.192","ms5520-3":"1","ms5520-4":"1","ms5520-5":"47820","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"135.9693@7.244","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1351.7808@5.716","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1353.0405@2.243","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1356.4603@5.768","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1357.4427@5.774","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"136.9782@0.753","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"137.8991@1.127","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1370.1105@5.691","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1371.0457@2.245","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1371.541@2.2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5553"},{"Metabolite":"1375.038@2.213","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5563","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1379.5457@2.237","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7693","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1380.5419@2.179","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1382.5334@2.275","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1383.7573@5.688","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1384.8167@2.327","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1387.0433@2.219","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"7408","ms5520-13":"1"},{"Metabolite":"1388.0977@5.692","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"139.9729@13.424","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1392.0668@2.207","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1394.042@2.21","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1397.0438@2.35","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1397.0483@2.198","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1398.5469@2.188","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1399.5428@2.347","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1400.5414@2.218","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5120","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1405.753@5.676","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1406.4211@5.685","ms5520-3":"5640","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"141.887@2.117","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1410.7943@2.32","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1410.8059@2.169","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1411.0485@2.163","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1411.7917@2.257","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8153","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1414.2881@2.325","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1414.7972@2.355","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1415.4331@5.693","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1415.8469@2.369","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1416.2828@2.324","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1417.2643@2.333","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5961","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1419.7523@1.127","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"142.9433@1.248","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1425.0446@2.206","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1425.5437@2.313","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1426.0458@2.171","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1426.2893@2.386","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5616"},{"Metabolite":"1426.2931@2.199","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5378"},{"Metabolite":"1426.5428@2.252","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1427.0438@2.261","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1428.0417@2.173","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1428.5411@2.253","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10816","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1429.0388@2.381","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1432.6813@1.013","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1433.4198@5.686","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1439.746@5.678","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1451.7401@5.683","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1460.712@1.105","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1461.0897@5.696","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"147.9308@6.937","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1473.7418@5.672","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1477.4069@5.778","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5957"},{"Metabolite":"1480.7474@5.7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1487.7596@5.707","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1519.7325@5.705","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5509","ms5520-13":"1"},{"Metabolite":"1522.7362@1.01","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1528.743@5.675","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1542.0586@5.706","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6065"},{"Metabolite":"155.9528@1.846","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"156.873@2.523","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"39876","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1569.3956@5.695","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"158.0038@1.114","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"159.8524@2.348","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"15-HETE-G -1.35","ms5520-3":"11352","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"15-HETE-G -1.408","ms5520-3":"6578","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1609.7174@5.676","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5811","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1619.3981@5.688","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1642.0564@5.707","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1643.7104@5.697","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1655.3733@5.691","ms5520-3":"1","ms5520-4":"5596","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1664.7155@5.704","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5310","ms5520-13":"1"},{"Metabolite":"16-Feruloyloxypalmitate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"177.8448@2.362","ms5520-3":"1","ms5520-4":"1","ms5520-5":"13331","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"177.8646@2.446","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.502","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -1.257","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9230","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.176","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"17-trifluoromethylphenyl trinor PGF2? methyl ester","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"180.8916@7.642","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"183.8737@2.365","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5698","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"18-Oxocortisol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5071"},{"Metabolite":"18-oxo-Resolvin E1 -1.349","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"192.824@2.09","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"192.824@2.159","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"192.8242@2.349","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"195.9134@0.917","ms5520-3":"5258","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"196.8182@2.395","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"197.9118@6.648","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"197.9727@3.097","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"199.0823@5.955","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"9209","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1'-Acetoxyeugenol acetate -1.572","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Caffeoyl-beta-D-glucose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Caffeoyl-beta-D-glucose -1.53","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1H-Imidazole-4-methanol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10364","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5072","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(beta-D-Glucosyl)-sn-glycerol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(beta-D-Glucosyl)-sn-glycerol -3.586","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.904","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -6.016","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid -3.325","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3',4,4',5'-Pentachlorobiphenyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine -3.229","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-di-0-hexanoyl-alpha-glucopyranose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-Dihydroxy-6,7-Dichloroquinoxaline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10557","ms5520-13":"1"},{"Metabolite":"2,3-Dihydroxy-6,7-Dichloroquinoxaline -13.421","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,3-Dinor-6-keto-prostaglandin F1 a","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"14893","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2,4-DP -2.835","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',5'-Dichloro-2-biphenylol -0.928","ms5520-3":"1","ms5520-4":"15172","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2',5'-Dichloro-2-biphenylol -2.301","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -1.29","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"200.8126@2.169","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"200.8216@1.028","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"200.8885@0.771","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"201.8662@0.969","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"201.8662@1.383","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"201.8663@1.788","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"201.8663@1.99","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"201.8664@1.757","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"202-791","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8198"},{"Metabolite":"203.9365@5.681","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9113","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"208.8433@2.093","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"217.9522@0.915","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"21-Hydroxydydrogesterone glucoronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"220.8531@2.148","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"222.9356@2.004","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6780","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"224.9074@2.447","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"225.0158@2.149","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5659","ms5520-13":"1"},{"Metabolite":"226.0829@1.101","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"235.8271@0.971","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"235.8271@1.347","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"235.8273@2.573","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"235.996@0.919","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"239.9203@7.666","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol -1.181","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"240.1143@1.717","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"242.8683@0.77","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"249.9292@0.87","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"256.8174@1.19","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"32651","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"256.8296@1.125","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"256.8296@1.569","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"257.9921@1.674","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6372","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"258.8149@1.189","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"258.8265@1.567","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"258.8266@2.386","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"263.9836@5.691","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"264.86@2.112","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"26-Hydroxybrassinolide -1.552","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"270.9479@1.249","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14513"},{"Metabolite":"275.9651@7.227","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"278.8354@7.652","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"279.9456@2.162","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"281.9459@13.319","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"287.9766@2.139","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"292.9388@1.211","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"293.9328@1.214","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"295.8388@7.707","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"296.9371@1.017","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-1,2-bis(p-chlorophenyl)ethanol -0.976","ms5520-3":"1","ms5520-4":"9872","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine -1.727","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Amino-2-deoxyisochorismate -1.108","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone -1.113","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Benzothiazolesulfonamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-bromopalmitaldehyde","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Chloro-1,1,2-trifluoroethyl ethyl ether","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11093"},{"Metabolite":"2-Chloro-1,4-naphthoquinone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Chloro-1,4-naphthoquinone -1.19","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Chloro-3-oxoadipate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9667","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate -2.861","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Deoxy-2-dimethylamino-alpha-D-Glucose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- -2.161","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone -2.381","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.54","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.201","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-hydroxy-4- (methylthio) butyric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-hydroxy-4- (methylthio) butyric acid -2.397","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Hydroxyisophthalic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-methyl-dodecanedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-methyl-dodecanedioic acid -1.712","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid -2.064","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Naphthalenesulfonic acid -1.341","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-O-a-L-Fucopyranosyl-galactose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-O-Caffeoylglucarate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-Oxo-4-hydroxy-5-aminovalerate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"2-oxo-dodecanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-(1-Carboxyvinyloxy)anthranilate -2.329","ms5520-3":"8662","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-(Hydrohydroxyphosphoryl)pyruvate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,4,2',4',alpha-Pentahydroxychalcone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,4',5-Trihydroxystilbene -1.107","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,5,7,8-Tetramethoxyflavone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,6-Dideoxy-L-galactose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7514","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,6-dioxo-decanoic acid -2.341","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate -1.381","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate -1.434","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate -1.689","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.362","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.438","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid -1.381","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid -1.845","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"300.9156@2.002","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8983","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"302.7763@1.025","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"15972","ms5520-13":"1"},{"Metabolite":"302.8358@2.121","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"303.9362@2.359","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"305.9465@13.401","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"305.9466@13.349","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"310.9607@3.436","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5322","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"312.9761@2.398","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"316.8404@4.138","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"317.9161@0.918","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"323.9487@7.372","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"330.161@2.162","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"334.0142@2.313","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"334.9336@1.212","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"338.8035@7.751","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"351.8679@6.532","ms5520-3":"7210","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"367.9467@1.258","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12029"},{"Metabolite":"368.9574@1.7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"374.9253@1.633","ms5520-3":"14346","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"387.9465@7.23","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"391.8667@1.186","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16264","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"391.9276@7.198","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"393.2359@1.308","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"395.8747@7.648","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.443","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.495","ms5520-3":"6525","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide -2.2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Amino-4,7-dihydroxy-8-chlorocoumarin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate -0.891","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.241","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Deoxy-D-manno-octulosonate 8-phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-heptenal","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-hydroxy-dodecanedioic acid -1.114","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5275"},{"Metabolite":"3-hydroxy-suberic acid -2.281","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Isopropyl-3-butenoic acid -2.681","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Isopropylcatechol -1.317","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Keto-scyllo-inosamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13512"},{"Metabolite":"3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5272"},{"Metabolite":"3-methyl-adipic acid -1.839","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22972"},{"Metabolite":"3-methyl-adipic acid -5.694","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Methylfluoranthene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5121"},{"Metabolite":"3-methyl-tetradecanedioic acid -1.4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"3-Sulfopyruvic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-(1-piperazinyl)-1H-Indole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol -2.138","ms5520-3":"1","ms5520-4":"7368","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,4'-Thiodianiline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5646"},{"Metabolite":"4,5'-Dimethylangelicin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,7,10,13,16-Docosapentaynoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4,7-dioxo-octanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B -1.141","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"403.9325@2.236","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5807","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"418.1318@6.053","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"423.9@7.217","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5291","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"435.8789@8.398","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"444.8783@2.766","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"463.0052@2.117","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"473.2497@1.216","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"481.8477@6.068","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"486.0083@2.783","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Acetamido-2-amino-6-nitrotoluene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Bromophenylthiourea","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Chlorobiphenyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Dedimethylamino-4-oxo-anhydrotetracycline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5780","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Heptyloxyphenol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxy-2-quinolone -2.0","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4'-Hydroxy-5,7-dimethoxy-8-methylflavan","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5128"},{"Metabolite":"4'-Hydroxypenbutolol glucuronide -3.354","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Hydroxyphenyllactic acid -1.547","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Ketoretinoic acid glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Methylthiobutylthiohydroximate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Methylthiobutylthiohydroximate -1.182","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5303","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Methylumbelliferyl ?-D-glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-octenal","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Oxovalproic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Pentenoic acid, 3-oxo- -2.92","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Pentenoic acid, 3-oxo- -6.056","ms5520-3":"1","ms5520-4":"10337","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Propylphenol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Pyridoxic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Pyridylthioamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Sulfobenzoate -1.839","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Sulfobenzyl alcohol -2.237","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5339","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"4-Sulfolactone -2.21","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6492"},{"Metabolite":"5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.608","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,7,2',3',4'-Pentamethoxyflavanone","ms5520-3":"1","ms5520-4":"6422","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5,7,2',5'-Tetramethoxyflavanone -2.404","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"501.8513@5.788","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"504.0203@1.428","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"508.3084@1.34","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"509.0621@2.918","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"510.0339@1.11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"527.8917@7.241","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"529.9185@1.425","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"53.9651@2.321","ms5520-3":"6049","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"532.1969@1.11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"547.2195@1.689","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"554.8095@1.113","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"556.8556@1.43","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"561.4828@1.079","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"564.1814@1.34","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"567.1131@1.477","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"569.8388@5.794","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"572.3552@1.679","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"577.0537@1.425","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"578.0767@1.079","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"579.9621@1.425","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"585.1466@0.907","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Acetylamino-6-formylamino-3-methyluracil -1.197","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5a-Dihydrotestosterone sulfate -0.98","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-aminosalicyluric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Azacytidine 5'-diphosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Fluoromuconolactone -2.144","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -2.093","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxycisapride","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxyferulate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Hydroxyindol-2-carboxylic acid -2.229","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Methyl-2-furaldehyde","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-O-Feruloylquinic acid -2.609","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-O-Feruloylquinic acid -2.848","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6791","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Phosphoribosylamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"5-Sulfosalicylic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-(2-Chloroallylthio)purine -1.193","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8663","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-(Allylthio)purine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6,8-Dihydroxypurine -2.338","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6?-Methylprednisolone Acetate -1.097","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"607.1736@1.693","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"608.1251@1.847","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"611.1799@1.11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"617.9221@1.428","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"626.1238@1.113","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"631.308@1.469","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"632.0289@1.432","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"637.8267@5.788","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"642.0263@1.101","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"652.109@1.064","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"672.2803@2.183","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"690.199@1.43","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -1.037","ms5520-3":"17494","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol -1.392","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-HydroxyKetanserin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7373"},{"Metabolite":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6k-PGF1alpha-d4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Methylthiopurine ribonucleotide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7039","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6-Thiouric acid -1.289","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"25852"},{"Metabolite":"6-Thiouric acid -3.318","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"6Z,11Z-octadecadienoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7,4'-Dihydroxy-8-prenylflavone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"724.1238@1.055","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7228","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"731.1848@1.033","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"739.2207@1.425","ms5520-3":"1","ms5520-4":"13495","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"749.1629@1.039","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"766.1036@1.025","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"798.1645@1.03","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Chlorokynurenic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Deoxyloganate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Hydroxy-5,8,2'-trimethoxyflavanone","ms5520-3":"1","ms5520-4":"6858","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Methylxanthine -3.438","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7231","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-nonynoic acid -1.544","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"7-Oxoheptanoic acid -2.083","ms5520-3":"1","ms5520-4":"14078","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"80.9645@1.494","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"800.1389@0.673","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"82.9453@2.294","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6972","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"823.1854@1.027","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"826.152@1.046","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"83.0371@0.896","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"838.0154@2.261","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5631","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"838.1237@1.022","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"89.9326@2.427","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"89.9327@2.186","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"894.5211@1.695","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"898.0002@1.426","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-Demethyllatifolin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-D-Olivosyl-landomycin -5.689","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-Hydroxyadenine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-Hydroxyadenine -3.929","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-Hydroxypurine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-Iodocatechin Tetramethyl Ether","ms5520-3":"1","ms5520-4":"7798","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8-oxo-9,11-octadecadiynoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"8S-hydroxy-2E-Decene-4,6-diynoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"90.9769@2.2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"90.9771@2.271","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"90.9772@2.138","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"93.9356@2.381","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"940.4671@1.006","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"943.0239@2.373","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"943.2143@1.012","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"944.0211@2.38","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"944.5241@2.264","ms5520-3":"1","ms5520-4":"10227","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"95.9326@2.096","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"96.9598@0.953","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"962.4876@1.041","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"97.9278@2.422","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"97.9281@2.09","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"970.8449@5.721","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.505","ms5520-3":"8793","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.731","ms5520-3":"9440","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid -1.517","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"9-hydroxy-hexadecan-1,16-dioic acid -2.198","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acamprosate -2.12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acetic acid -2.748","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Acetic acid -2.899","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Adenine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Agavegenin A -1.162","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8206","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ala Trp Ala","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ala Trp Arg","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"albendazole (V)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Allamandin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Allyxycarb","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"alpha-Antiarin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"alpha-Fluoro-beta-alanine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"alpha-Terthienyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Alteichin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Alteichin -4.123","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Amisulbrom","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5273","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"AMPA","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Anibine -6.026","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Aralionine A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5562","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Arg Glu Gly -2.217","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Arg Trp Trp","ms5520-3":"1","ms5520-4":"6891","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Argyrolobine -2.787","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Argyrolobine -2.971","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Artemetin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asn Asp Tyr","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asn His Ile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asp Phe Lys","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asp Pro Gln","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Aspidinol -1.513","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asp-Lys-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Asp-Met-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5037","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Auranofin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bacterio-chlorophyll b","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Baptifoline -2.954","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Baptifoline -3.629","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6659"},{"Metabolite":"Baptifoline -3.72","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Barbatoflavan -1.032","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"bayogenin 3-O-cellobioside -1.045","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Beclomethasone dipropionate -1.713","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benfuresate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benodanil","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benoxacor -2.357","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benoxacor -2.492","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benquinox","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Benzal chloride -7.327","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bestatin -3.302","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6265","ms5520-13":"1"},{"Metabolite":"beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"beta-Snyderol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10830"},{"Metabolite":"Bicalutamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bifonazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"BILA 2185BS","ms5520-3":"1","ms5520-4":"6495","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bisindolylmaleimide I -0.988","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bisulfite","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13693","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10463"},{"Metabolite":"brinzolamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bromacil","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bromobutide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bromophos-ethyl -6.239","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Brugine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Bryotoxin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Butopyronoxyl -1.455","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"BW 246C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6858","ms5520-13":"1"},{"Metabolite":"C10 H Cl2 N4 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7114","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H11 Cl2 N5 O9 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H20 O S4 -2.862","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H28 Cl N12 O S3","ms5520-3":"10348","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H3 Cl2 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H4 Cl2 N O3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8067"},{"Metabolite":"C10 H4 N S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H4 O4 -2.322","ms5520-3":"1","ms5520-4":"1","ms5520-5":"37508","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H6 O2 S3 -2.393","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"16694"},{"Metabolite":"C10 H8 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C10 H9 Cl N3 S","ms5520-3":"1","ms5520-4":"9226","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H10 Cl O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H10 N4 O3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H10 N5 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5499"},{"Metabolite":"C11 H12 Cl2 N3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H16 Cl2 N2 O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8419","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H18 N3 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6660","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H2 Cl N2 O10","ms5520-3":"9392","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H2 Cl2 N O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H24 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H3 Cl3 N5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H3 Cl3 N6 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H3 N O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H3 N O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"11016"},{"Metabolite":"C11 H30 N12 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H4 N4 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11928","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H7 Cl N O11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H7 N5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C11 H8 Cl3 N5 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H13 Cl N2 O2 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H13 N S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H18 Cl2 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H18 Cl3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H2 Cl N4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H2 N O2 -1.617","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H2 N O2 S5 -6.092","ms5520-3":"1","ms5520-4":"11390","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H20 Cl2 N9 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H26 Cl2 N7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H3 N O5 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"37514","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H4 N4 O3","ms5520-3":"1","ms5520-4":"6744","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H4 N5 O8","ms5520-3":"22448","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H7 N6 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13662","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H7 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8321","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H8 Cl3 N4 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C12 H8 N2 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 Cl N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 Cl2 N2 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H11 Cl N5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H14 Cl2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H14 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H17 N5 O4","ms5520-3":"1","ms5520-4":"5070","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H18 Cl2 N2 O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H28 N12 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H29 Cl2 N4 O6 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H3 N3 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H4 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C13 H6 N2 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10718"},{"Metabolite":"C14 H12 N O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H21 Cl2 N2 O7 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12658","ms5520-13":"1"},{"Metabolite":"C14 H24 O4 -1.379","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H3 N5 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H35 Cl2 N15 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5162","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H4 Cl N3 O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H4 Cl N4 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H9 Cl N O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C14 H9 Cl N O6 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H Cl S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13252","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H N O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13011","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H N S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H N S2 -1.837","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H N3 O2 S","ms5520-3":"20505","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H17 N12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9264","ms5520-13":"1"},{"Metabolite":"C15 H18 N2 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H18 N2 O2 -1.238","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H2 O17 -5.835","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H31 Cl2 N O7 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H5 Cl N2 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C15 H6 N O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H12 N14 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H17 Cl N11 O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H2 Cl3 N3 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H2 N2 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H21 N S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H22 N2 O4 -2.928","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H3 N S2 -1.602","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H3 N S2 -1.918","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H3 N3 O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H32 Cl2 N10 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C16 H9 Cl2 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H N2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H10 Cl2 N3 O10 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H10 N3 O2","ms5520-3":"1","ms5520-4":"5422","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H10 N5 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H13 Cl N4 O2 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H14 Cl O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H14 N S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H2 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H21 Cl N5 O6 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H25 Cl N4 O13 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H3 N3 O6 -7.901","ms5520-3":"9195","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C17 H4 N2 O2 -2.498","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"15609"},{"Metabolite":"C17 H5 N O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H2 N O2 -2.296","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H21 Cl N2 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H25 Cl2 N15 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H25 N6 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"15696","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H3 N4 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H3 N4 O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C18 H44 Cl3 N16","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12996"},{"Metabolite":"C19 H N S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5361","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H11 N S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H2 O11 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H28 N14 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 H3 N O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C19 N O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H Cl N O21 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H N S -1.663","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5038","ms5520-13":"1"},{"Metabolite":"C20 H17 Cl N2 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H18 N18 O4","ms5520-3":"7728","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H18 N2 O S2","ms5520-3":"1","ms5520-4":"9544","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H2 N O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H2 N3 O3 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"10809","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H23 Cl N3 O3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H3 N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H31 N10 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"11398","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C20 H4 N O23 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H10 N10 O6","ms5520-3":"1","ms5520-4":"8056","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H20 N13 O14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H24 N S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H4 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C21 H6 N O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H34 N13 O13","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C22 H37 Cl2 N5 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H N2 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H14 N2 O8 -0.71","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H16 N15 O9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H16 N4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H28 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H3 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H31 N9 O2 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"17473","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H4 N O25 S -5.658","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H41 Cl2 N O7 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H46 Cl2 N7 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H7 N6 O13","ms5520-3":"1","ms5520-4":"6300","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H9 N2 O14 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C23 H9 N8 -2.65","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H18 N15 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H26 N17 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H3 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H35 N3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5753","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H39 O3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H46 Cl2 N3 O14 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H55 N9 O16","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C24 H6 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5597","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H30 N20 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H35 Cl N4 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H35 N16 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11010","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H37 Cl N2 O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H49 N5 O11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"22717"},{"Metabolite":"C25 H6 N2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H8 N8 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5953","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C25 H9 Cl3 N3 O15 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H Cl3 N O6 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5417","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H N O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H19 N17 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H28 Cl3 N O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7886"},{"Metabolite":"C26 H3 O30","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H32 N20 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H37 Cl3 N7 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H38 Cl3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7483"},{"Metabolite":"C26 H47 Cl N20 O S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H50 N9 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H59 N23 O","ms5520-3":"1","ms5520-4":"7119","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H7 Cl N6 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C26 H7 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H22 Cl O23 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H26 Cl N2 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H32 N28 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H39 N3 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H51 N2 O12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C27 H58 N3 O2 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H N2 O17","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H16 Cl N12","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H20 N3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H28 N27 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H32 N3 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H33 N11 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H35 N13 O","ms5520-3":"7266","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H4 N2 O15 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C28 H6 N5 O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C29 H24 N25 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14905"},{"Metabolite":"C3 H N3 O3 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H12 Cl N5 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"13425"},{"Metabolite":"C3 H12 N3 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H13 Cl N7 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H2 O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H4 Cl2 N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8881","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H5 Cl N5 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H6 Cl2 N O -2.146","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H6 N2 O3 S2 -13.362","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C3 H6 N3 O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5724","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H17 Cl3 N3 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H28 N25 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5749"},{"Metabolite":"C30 H32 N6 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H37 N3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H45 N26 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H50 N3 O22","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H51 Cl N2 O4","ms5520-3":"9499","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H7 N5 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C30 H9 Cl3 N2 O9 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H25 N2 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H29 Cl N4 O9 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H31 N3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H32 N20","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H35 N17 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6538"},{"Metabolite":"C31 H40 N24 O4 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C31 H46 N26 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H17 N6 O","ms5520-3":"1","ms5520-4":"5333","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H19 N11 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H34 Cl N3 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H34 Cl2 N20 O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H36 N4 O3 -2.524","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C32 H60 N O S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10406"},{"Metabolite":"C33 H19 N14 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H24 N8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5575"},{"Metabolite":"C33 H25 Cl N3 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H40 N25 O9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H49 N23 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H56 N29 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C33 H9 N11 O25 -2.246","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H15 N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H17 N9 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6700","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H25 N11 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H42 N8 O8 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C34 H8 N5 O19","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9388"},{"Metabolite":"C35 H11 N9 O","ms5520-3":"5375","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H12 Cl N14 O7 S2 -2.296","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H21 N15 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C35 H27 N8 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H11 N12 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H27 N8 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H33 N2 -1.532","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C36 H60 N3 O29","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H27 N8 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H31 N","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H35 Cl N9 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H37 N14","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C37 H57 Cl2 N6 O2 S","ms5520-3":"24377","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H19 N10","ms5520-3":"6877","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H29 N6 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H32 N11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H48 N21","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C38 H7 N O6 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5990","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H17","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H17 N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H29 N O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H30 N5 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H5 Cl N2 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C39 H50 N6 O9 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H Cl N O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"33283","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H Cl2 O9 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H N3 O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H10 Cl2 N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H10 N O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"648724","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H10 N O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12018","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H11 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H14 N4 O S2","ms5520-3":"1","ms5520-4":"6428","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H2 Cl2 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H3 N3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H4 Cl N3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H6 N2 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C4 H7 Cl3 N5 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H15 N6 O23","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H17 N12 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H2 Cl2 N6 O4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5487","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H31 Cl N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H36 N5 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H37 Cl N4 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H42 N10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H44 N9 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H47 N12 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C40 H48 N S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12182"},{"Metabolite":"C40 H49 N24 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C41 H39 N","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H31 N2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C42 H74 Cl N6 O","ms5520-3":"1","ms5520-4":"6716","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C43 H63 N20 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C43 H69 N8","ms5520-3":"1","ms5520-4":"10164","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H28 N18 O9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7410"},{"Metabolite":"C44 H36 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H37 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H38 N4 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C44 H54 N24 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H49 N2 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H57 Cl N5 O18","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H91 N4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C45 H93 Cl2 N6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H2 N2 O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H42 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C46 H89 N7 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C47 H44 N8 O4 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C47 H45 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C48 H80 O10","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"18232","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C49 H25 N2 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H10 N O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6592","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H10 O6 S -1.842","ms5520-3":"1","ms5520-4":"31612","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H11 Cl N O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H12 N3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6289","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H12 N4 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5374","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H14 N S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H15 Cl N4 O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H16 N3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H2 N O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H2 O5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H3 Cl N O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H4 N O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7254","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H6 Cl O4 -2.128","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H7 Cl N O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H8 N2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C5 H9 Cl N2 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C50 H22 Cl N15 O2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C52 H73 O17","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C53 H5 N5 O8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C54 H74 N O3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C55 H42 N6 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C56 H68 N7 O3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C58 H12 N4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 Cl2 N4 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H N2 O6","ms5520-3":"1","ms5520-4":"14901","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H O8 S -1.248","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H12 O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H13 Cl N8 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H2 Cl O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H2 Cl O6 S -1.111","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H2 Cl2 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"26389","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H2 N O6 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H2 O7 S -1.828","ms5520-3":"9295","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H3 Cl N2 O3 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H3 N2 O5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H3 N2 O5 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H3 O2 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H3 O6 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H6 Cl N3 O2 -2.375","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C6 H9 Cl S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H10 Cl N3 O2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H11 Cl2 N6 S5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H2 Cl2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"7203","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H2 N3 O3 S -13.33","ms5520-3":"1","ms5520-4":"1","ms5520-5":"12330","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H2 N3 O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8781","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H2 O7 S3 -6.698","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"10376","ms5520-13":"1"},{"Metabolite":"C7 H3 Cl2 N3 O","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"8364"},{"Metabolite":"C7 H3 N5 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H5 Cl N4 O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5028"},{"Metabolite":"C7 H5 Cl N5 O2 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H5 N3 S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H5 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C7 H9 Cl3 N4 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H10 O S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"8742","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H15 Cl N8 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H17 Cl N2 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14800"},{"Metabolite":"C8 H2 Cl O5","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H4 Cl3 N5 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H5 Cl3 N6 O2 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C8 H5 N O3 -2.331","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H13 Cl2 N O5 S","ms5520-3":"11460","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H15 N O6","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H16 Cl2 N3 O S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H16 Cl3 N7 O7","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H2 Cl2 N5 O4 S2","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H2 N2 O5 S -5.975","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H21 Cl2 N10 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H21 N9 O3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H23 N3 O8 S4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H3 N2 O S3","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"12974","ms5520-13":"1"},{"Metabolite":"C9 H4 Cl O4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H5 N2 O4 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5238","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"C9 H8 O7 S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Caffeoylputrescine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12764","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Captafol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carbadox","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carboxyibuprofen","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carboxyprimaquine -2.131","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Carteolol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Catechin 3'-O-gallate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Catechin 7-O-alpha-L-rhamnopyranoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CAY10401","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CAY10464","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CAY10510","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CAY10593","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CCT018159 -0.774","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ceanothine B -1.525","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cepharanthine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cerasin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CGH 2466","ms5520-3":"1","ms5520-4":"5030","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chalcolactone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chloramphenicol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"25097","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorbromuron","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7239","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorfenson","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorfensulphide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"10666","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chlorotoluron -2.191","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chromotropic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5090","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chrysin Dimethyl Ether","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Chryso-obtusin glucoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"CI Acid Orange 3 -0.829","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cinnavalininate -1.111","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-?-octenoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -1.531","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5730","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-2-Carboxycyclohexyl-acetic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-Chlorobenzene dihydrodiol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cisplatin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"8452","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cis-Tephrostachin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5429"},{"Metabolite":"Clavam-2-carboxylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Clobetasol propionate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"clocortolone pivalate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Clofazimine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Clofoctol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Coformycin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10345","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Collettiside I -2.412","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6209"},{"Metabolite":"Convoline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Coprine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Crimidine -1.579","ms5520-3":"1","ms5520-4":"7144","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cucumopine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cucurbitacin D","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cucurbitacin S","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cybutryne","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"cyclandelate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cycleanine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7262"},{"Metabolite":"Cyclokievitone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cys Gly Asn","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cys Lys His","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Cysteine-S-sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DAPT","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DCI","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Debromoaplysiatoxin -3.611","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Debromoaplysiatoxin -3.648","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Decanoyl m-Nitroaniline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Decarbamoylsaxitoxin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Decoside -3.231","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5150"},{"Metabolite":"Deisopropyldeethylatrazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Delavirdine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5168"},{"Metabolite":"Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Deoxygomisin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Deschlorobenzoyl Indomethacin glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desflurane","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desmethyl fluvoxamine -3.574","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desmethyldescarbamoylnovobiocin -1.462","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Desmethylnaproxen-6-O-sulfate -0.794","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"427672","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride -2.779","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride -3.231","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"65459","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DG(18:2(9Z,12Z)/15:0/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) -1.085","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diamidafos","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dianoside A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diazinon","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diclofop methyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Didesmethylimipramine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Didymocalyxin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5768"},{"Metabolite":"Diethyl Oxalpropionate -1.583","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diethylpropion(metabolite VIII-glucuronide)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diflufenican","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diflunisal phenolic glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydroartemisinin -2.682","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydroisolysergic acid II -1.996","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester -1.28","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester -1.441","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dihydropteroic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dikegulac","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dimethyl sulfate -2.08","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dimethylenetriurea","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Diterpenoid EF-D -1.398","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-Lombricine","ms5520-3":"1","ms5520-4":"5394","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"D-myo-Inositol-1,4,5,6-tetraphosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Docosanediol-1,14-disulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Doisynoestrol -2.398","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dolichol-20","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Dothistromin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8590","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"DPPP","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"dTDP-D-oliose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5172","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"E3040 glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Elatin(flavonoid)","ms5520-3":"5769","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Endothal -1.568","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"ent-8-epi-15-D2c-IsoP -1.052","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epicatechin 5,7,3'-trimethyl ether -1.369","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.798","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"epi-Tulipinolide diepoxide","ms5520-3":"1","ms5520-4":"6538","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Epoxybergamottin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ergoline-8-methanol, 10-methoxy-, (8b)-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Erosone -1.304","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Erosone -1.611","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Erosone -6.057","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Eruberin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethadione","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethopropazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"89509","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethoxysulfuron","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ethyl methanesulfonate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Eupatundin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"EX-527","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Faropenem -2.43","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fetidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Finaconitine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Flaviolin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9830"},{"Metabolite":"Flemichapparin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fluacrypyrim","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"flumethasone pivalate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fluphenazine (further oxidation of piperazine ring) -2.958","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6119"},{"Metabolite":"Flupropanate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"10194","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Flutrimazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fluvoxamine acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furamizole -2.31","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furfural diethyl acetal -2.93","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5110"},{"Metabolite":"Furmecyclox","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Furosemide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fusarenone X","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Fusicoccin H -2.337","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gal?1-3GlcNAc?-Sp","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Galactinol dihydrate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gallic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"9817","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ganglioside GD3 (d18:1/12:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gardoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gibberellin A8","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glabrescione B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glaucarubin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gln Glu Phe","ms5520-3":"11387","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gln Thr Ile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6478","ms5520-13":"1"},{"Metabolite":"Glu Gln","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glu Gln Gln","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glucocheirolin -2.117","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5581"},{"Metabolite":"Glucoconringiin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gluconapoleiferin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9526"},{"Metabolite":"Gluconapoleiferin -3.586","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5442"},{"Metabolite":"Gluconolactone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glu-P-2","ms5520-3":"16064","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gly Gln Glu","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gly Leu Leu","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Glycyl-L-leucine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"GPInsP2[4',5'](17:0/20:4(5Z,8Z,11Z,14Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Gracillin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Granisetron metabolite 4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"6838","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Grayanotoxin I -1.328","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Guanosine diphosphate adenosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Haginin A -1.201","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"halazone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hallactone A -1.263","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hematoporphyrin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hemibrevetoxin B","ms5520-3":"5246","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hexanoylglycine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"271957","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hippuric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hippurin-1 -1.72","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"His Pro","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"His Trp Thr","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"His-HoPhe-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"HMB-Val-Ser-Leu-VE","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Homocysteine-penicillamine disulfide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"13625","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hydroxytinidazole glucuronide -1.003","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hydroxytinidazole glucuronide -2.764","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Hydroxyvernolide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Iduronic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ile Trp Met","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Imidazolone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Indole-3-carboxaldehyde -2.083","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Inosine -2.816","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Inosine -3.05","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Inosine-5'-carboxylate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Inulicin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Inumakilactone A glycoside -1.138","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16048","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Inumakilactone A glycoside -1.144","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ipecoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Iprodione","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Iprovalicarb","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Irinotecan","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isocaespitol -1.426","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isochorismate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isoglabrachromene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isoglycyrol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isopropenylacetic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isoprothiolane","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) -2.008","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5635"},{"Metabolite":"JWH 200","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kalbreclasine -1.498","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6943","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"KAPA","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Karanjachromene","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kreysigine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Kurilensoside J -2.531","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-365260 -1.024","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-4-Hydroxy-3-methoxy-a-methylphenylalanine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Alanine, N-propyl-","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-alpha-glutamyl-L-hydroxyproline -6.05","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lamioside -0.912","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lanceotoxin A -1.71","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"24494"},{"Metabolite":"Lanceotoxin B -2.924","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"7071"},{"Metabolite":"Lankacidin C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Laurencione diacetate -1.407","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lauryl hydrogen sulfate -1.11","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lauryl hydrogen sulfate -2.102","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-beta-aspartyl-L-alanine -2.31","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leucyl-leucine -5.76","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leukotriene F4 -1.583","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Leu-Phe-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Levoamine (Chloramphenicol D base)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Homocysteine sulfonic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5331","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Homotyrosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Iditol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Linalyl diphosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Linderalactone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lipoxin C4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lipoxin E4 -2.373","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"8343","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"lithocholic acid sulfate -1.176","ms5520-3":"1","ms5520-4":"5622","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Lyxonate","ms5520-3":"1","ms5520-4":"10786","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Olivosyl-oleandolide -1.337","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Luliconazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"L-Urobilin -1.569","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Luteolin 5,3'-dimethyl ether -2.235","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"LY364947","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Lys Thr His","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Machaerol C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Madecassic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mahuannin D","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Malvidin 3-caffeylrutinoside-5-glucoside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"m-Aminophenol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"m-Aminophenol -3.897","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Maximaisoflavone H","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mayolene-18","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MeIQ","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Melampodin A -1.45","ms5520-3":"1","ms5520-4":"6824","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Melezitose -6.32","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Met Cys Asn","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Met His Met -5.555","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Met Ser Met","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Metalaxyl-M -0.98","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Metazachlor","ms5520-3":"1","ms5520-4":"5809","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methazolamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methdilazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.96","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Methyl acetate -1.895","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Met-Ile-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MG(0:0/20:3(8Z,11Z,14Z)/0:0) -1.17","ms5520-3":"8112","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MG(16:0/0:0/0:0)[rac]","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"8327","ms5520-13":"1"},{"Metabolite":"MG(16:1(9Z)/0:0/0:0)","ms5520-3":"7694","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26,","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Millettin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mirasan -1.356","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"6437","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MK826","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Monomethyl sulfate -1.109","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mono-N-depropylprobenecid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"MRE-269 -1.315","ms5520-3":"1","ms5520-4":"1","ms5520-5":"19834","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Mycophenolic Acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-(2,3-Dihydroxybenzoyl)-L-serine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6757","ms5520-13":"1"},{"Metabolite":"N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid","ms5520-3":"1","ms5520-4":"8837","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine -3.49","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N,O-Didesmethylverapamil","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"18822"},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine -6.521","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N2,N5-Dibenzoyl-L-ornithine -2.098","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"9039"},{"Metabolite":"N-Acetylmannosamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Acetylvanilalanine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Naphthalic anhydride","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Benzylformamide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-D-Glucosylarylamine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Didesethylquinagolide sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-D-Ribosylpurine -2.468","ms5520-3":"5612","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-D-Ribosylpurine -3.302","ms5520-3":"7469","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nefazodone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Neosaxitoxin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nimustine -5.713","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Niridazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"14334","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nitrilotriacetic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nitrotyrosine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nitrotyrosine -2.313","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nitrovin -3.603","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Methylanthranilic Acid -0.859","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"14849"},{"Metabolite":"N-Methylanthranilic Acid -2.37","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Monodesmethyldiltiazem","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Nitrosoguvacine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"N-Nitrosoguvacine -2.218","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Nocardicin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Norepinephrine sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"n-Propyl gallate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"NS-102","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Olanzapine -3.569","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Onnamide A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ophiopogonin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Orthoform","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ouabain -1.9","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Oxaloglutarate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Oxidized dinoflagellate luciferin","ms5520-3":"5038","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Oxidized Photinus luciferin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"6558","ms5520-13":"1"},{"Metabolite":"Oxmetidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5915","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"P1,P2-Bis(5'-adenosyl) triphosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PA(19:3(10Z,13Z,16Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Paeonilactone A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Paeonilactone A -1.278","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Paeonilactone C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Palisadin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pantothenic Acid -2.475","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Cresol sulfate -1.167","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PD 98059","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Perfoliatumin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Perfoliatumin B -5.613","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Perlolyrine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PF-622","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PG(14:0/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PGE1-EA","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phe Ile","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenisopham","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenyl acetate -0.788","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenyl acetate -1.201","ms5520-3":"1","ms5520-4":"7194","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phenylbutazone glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phorate -2.176","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"11508","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Hydroxyfelbamate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Hydroxyfelbamate -1.768","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate -1.517","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate -4.064","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"12798"},{"Metabolite":"phytanoyl-Coenzyme A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Phytuberin -2.395","ms5520-3":"1","ms5520-4":"9792","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI(13:0/21:0) -1.525","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI(19:0/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI(20:0/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PI-103","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Picrasin C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PIP(18:0/16:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PIP(20:2(11Z,14Z)/16:0)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Piplartine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Nitrophenyl-O-ethyl ethylphosphonate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Podecdysone B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Phenetidine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Phenetidine -3.074","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"p-Phenetidine -3.722","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Prekinamycin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pro His Pro","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pro Trp Gly -2.132","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pro Trp Met -1.372","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Propafenone glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Propanil -2.264","ms5520-3":"1","ms5520-4":"1","ms5520-5":"5134","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Prosolanapyrone III","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"protoporphyrin IX -0.924","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"5804"},{"Metabolite":"PS(18:1(9Z)/0:0)[U]","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"PtdIns-(4,5)-P2-fluorescein","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pterine","ms5520-3":"1","ms5520-4":"8981","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ptilosaponoside B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ptilosteroid C -1.047","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"7259","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pubescenol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pymetrozine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Pyrimethamine-3-N-Oxide","ms5520-3":"1","ms5520-4":"12732","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quercetagetin 5,6,7,3',4'-pentamethyl ether","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quercetin 3-(2''-galloylrhamnoside)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quinagolide glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quinidine-10,11-dihydrodiol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Quinol glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"11122","ms5520-13":"1"},{"Metabolite":"Radicicol","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ranunculin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Raucaffricine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6313"},{"Metabolite":"Repaglinide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Rescinnamine -2.868","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"RG-14620","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Rhipocephalin -1.191","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"10999"},{"Metabolite":"Risperidone -1.016","ms5520-3":"485610","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ritanserin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ro 31-7549","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Robustin methyl ether","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Rosmarinine","ms5520-3":"1","ms5520-4":"7125","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"S-(Phenylacetothiohydroximoyl)-L-cysteine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Salicyluric acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Salvarsan","ms5520-3":"5220","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sarin","ms5520-3":"1","ms5520-4":"6247","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sarmentosin epoxide -6.139","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"SB 216763","ms5520-3":"1","ms5520-4":"7684","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Secnidazole","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"sec-o-Glucosylhamaudol -1.274","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"sec-o-Glucosylhamaudol -2.069","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"sec-o-Glucosylhamaudol -2.092","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Seleno-L-methionine","ms5520-3":"1","ms5520-4":"36494","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Ala-OH -2.709","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Asp-OH -2.391","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"6404","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Gly-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Met-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"18245","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Ser-OH -2.526","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"18952","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Ser-OH -3.234","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ser-Thr-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Shanzhiside","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Shihunine -4.832","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Silver sulfadiazine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5138","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Silver sulfadiazine -1.604","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sinapic acid -1.259","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Solasonine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sophoracoumestan A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Spirolaurenone -2.211","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Spongipregnoloside C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"SQDG(16:0/16:1(13Z))","ms5520-3":"1","ms5520-4":"5096","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"ST638","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Staurosporine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"5665","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Stealthin C","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Stigmatellin A -0.969","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sucralose -1.429","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfentrazone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfinpyrazone sulfone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfuric acid -2.122","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"16213","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulfuric acid -7.742","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sulindac sulfone glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Sunitinib","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"6181"},{"Metabolite":"Surinamensin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Syringin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Syringomethyl Reserpate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tafluprost (free acid)","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Taurochenodeoxycholic acid 7-sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauroursocholic acid -3.87","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tauroursocholic acid -3.912","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Terbacil","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tetragastrin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thalsimine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Theophylline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiodiacetic acid -3.144","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiodiacetic acid sulfoxide -2.327","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"9353","ms5520-13":"1"},{"Metabolite":"Thionazin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thionazin -1.458","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiopurine -1.781","ms5520-3":"1","ms5520-4":"10549","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thioridazine-2-sulfone-5-sulfoxide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiosulfic acid","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiosulfic acid -4.409","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thiosulfic acid -5.493","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thr Gly Cys","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thr Leu -6.51","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thr-Phe4Cl-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Thymine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tolylfluanid -2.33","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tos-Arg-CH2Cl","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Triazolidinonethione","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tridiphane -7.665","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trimeprazine sulfoxide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Triphenyl phosphate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Triphyllin A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp His His","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp Met Leu -1.485","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp Val Val","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp-HoPhe-OH -1.404","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Trp-Met-OH","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tuliposide A","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyr Tyr Pro","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyramine glucuronide","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Tyramine-O-sulfate -3.109","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"5504","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ubiquinone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"UDP-4-dehydro-6-deoxy-D-glucose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Unoprostone isopropyl ester -1.498","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Unoprostone isopropyl ester -1.534","ms5520-3":"6312","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Urdamycin B","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Urothion -2.154","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"7917","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ursodeoxycholic acid 3-sulfate","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Ursodeoxycholic acid 3-sulfate -1.401","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Val Trp Gly","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Val Trp Gly -2.168","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Valdecoxib","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Valinopine","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Valiolone","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Vinclozolin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Vindoline","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"12847","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Volkenin","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Wightin -2.09","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"Xylobiose","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"},{"Metabolite":"zeleplon","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"5124","ms5520-13":"1"},{"Metabolite":"Zygadenine -1.523","ms5520-3":"1","ms5520-4":"1","ms5520-5":"1","ms5520-7":"1","ms5520-9":"1","ms5520-11":"1","ms5520-13":"1"}],

"Metabolites":[{"Metabolite":"1176.783@0.99987495","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1176.783@0.99987495","Ionization mode":"-","Mass":"1176.783","Retention Time":"0.99987495","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1211.7533, 3703.15)(1212.758, 3015.67)(1213.7552, 2706.25)(1214.756, 1288.59)(1175.7756, 17294.02)(1176.7792, 14016.65)(1177.7823, 6296.5)(1178.7852, 1741.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.0990937","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=67.98, db=67.98, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.0990937","Ionization mode":"-","Mass":"340.207","Retention Time":"2.0990937","Score":"67.98","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1997, 39201.73)(340.2029, 8407.43)(341.2012, 3117.77)(342.2011, 674.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane","Annotations":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=61.50, db=61.50, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ]","CAS Number":"12/8/4329","ChEBI ID":"","Compound Name":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane","Ionization mode":"-","Mass":"317.9551","Retention Time":"5.6929693","Score":"61.5","KEGG ID":"C14714","MS1 Composite Spectrum":"(316.9478, 66310.18)(317.9515, 4203.17)(318.9522, 1742.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 Cl4","Frequency":"32","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=99.22, db=99.22, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"392.2922","Retention Time":"1.2611251","Score":"99.22","KEGG ID":"","MS1 Composite Spectrum":"(783.577, 18748.34)(784.5802, 9780.53)(785.5843, 2990.59)(427.2618, 13192.05)(428.264, 3582.49)(429.261, 5446.86)(430.2629, 1443.07)(431.2745, 1090.07)(391.2849, 327398.03)(392.2882, 85669.89)(393.2909, 14085.12)(394.2929, 1703.6)(451.3062, 1917.16)(437.2902, 21128.62)(438.2938, 6210.02)(439.2947, 1447.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.3375001","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=99.46, db=99.46, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.3375001","Ionization mode":"-","Mass":"392.2926","Retention Time":"1.3375001","Score":"99.46","KEGG ID":"","MS1 Composite Spectrum":"(783.5785, 265942.06)(784.5818, 141925.73)(785.5848, 40156.51)(786.5877, 8238.01)(787.5902, 1215.32)(427.2619, 148653.19)(428.265, 41652.17)(429.26, 51071.52)(430.2625, 13623.88)(431.2647, 2353.51)(391.2851, 1194795.5)(392.2887, 302060.47)(393.2914, 51496.52)(394.2941, 5821.95)(395.2876, 709.01)(451.3046, 2067.76)(452.3066, 1225.67)(437.2906, 135755.16)(438.2938, 36966.76)(439.296, 7924.96)(440.2957, 1396.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyethinylestradiol","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=69.91, db=69.91, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol","Ionization mode":"-","Mass":"312.1758","Retention Time":"0.99659365","Score":"69.91","KEGG ID":"","MS1 Composite Spectrum":"(623.3431, 1553.71)(311.1685, 78482.36)(312.1717, 16110.83)(313.1689, 4664.17)(314.1702, 1129.92)(371.1897, 8385.02)(372.1917, 2156.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyethinylestradiol -2.099","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=63.55, db=63.55, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol -2.099","Ionization mode":"-","Mass":"312.1758","Retention Time":"2.099","Score":"63.55","KEGG ID":"","MS1 Composite Spectrum":"(311.1686, 60712.31)(312.1719, 11337.9)(313.1682, 4221.08)(314.1697, 1186.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"4-Phosphopantothenoylcysteine","Annotations":"4-Phosphopantothenoylcysteine [ C12 H23 N2 O9 P S, overall=58.64, db=58.64, CAS ID=7196-09-0, KEGG ID=C04352, METLIN ID=58022, HMP ID=HMDB01117 ]","CAS Number":"7196-09-0","ChEBI ID":"","Compound Name":"4-Phosphopantothenoylcysteine","Ionization mode":"-","Mass":"402.0851","Retention Time":"0.9853438","Score":"58.64","KEGG ID":"C04352","MS1 Composite Spectrum":"(401.0778, 8597.89)(402.0802, 2363.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N2 O9 P S","Frequency":"32","HMP ID":"HMDB01117","LMP ID":""},{"Metabolite":"6-(Isopropylthio)purine","Annotations":"6-(Isopropylthio)purine [ C8 H10 N4 S, overall=75.18, db=75.18, KEGG ID=C15347, METLIN ID=70820 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(Isopropylthio)purine","Ionization mode":"-","Mass":"240.0673","Retention Time":"1.0309688","Score":"75.18","KEGG ID":"C15347","MS1 Composite Spectrum":"(239.0599, 70390.2)(240.061, 14756.78)(241.0581, 8981.62)(242.0592, 1219.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"6,8-Dihydroxypurine","Annotations":"6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=96.87, db=96.87, 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":"152.0334","Retention Time":"1.9835312","Score":"96.87","KEGG ID":"","MS1 Composite Spectrum":"(151.0263, 160198.56)(152.0301, 9181.02)(153.0311, 1342.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2","Frequency":"32","HMP ID":"HMDB01182","LMP ID":""},{"Metabolite":"Aclacinomycin S","Annotations":"Aclacinomycin S [ C36 H45 N O13, overall=82.62, db=82.62, KEGG ID=C18635, METLIN ID=72426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Aclacinomycin S","Ionization mode":"-","Mass":"699.2932","Retention Time":"1.0401251","Score":"82.62","KEGG ID":"C18635","MS1 Composite Spectrum":"(698.2857, 20565.15)(699.2887, 7656.98)(700.291, 1940.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H45 N O13","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Arabinosylhypoxanthine -3.0118744","Annotations":"Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=99.43, db=99.43, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ]","CAS Number":"7013-16-3","ChEBI ID":"","Compound Name":"Arabinosylhypoxanthine -3.0118744","Ionization mode":"-","Mass":"268.0808","Retention Time":"3.0118744","Score":"99.43","KEGG ID":"","MS1 Composite Spectrum":"(535.1536, 1291.8)(303.0501, 6413.59)(304.0546, 852.37)(305.0475, 2423.14)(267.0736, 72725.22)(268.0767, 8701.68)(269.0792, 1402.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"32","HMP ID":"HMDB03040","LMP ID":""},{"Metabolite":"C10 H2 N4 O11 S","Annotations":"[ C10 H2 N4 O11 S, overall=40.53, db=0.00, mfg=81.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N4 O11 S","Ionization mode":"-","Mass":"385.9424","Retention Time":"5.6937184","Score":"40.53","KEGG ID":"","MS1 Composite Spectrum":"(384.935, 37586.82)(385.9383, 3024.4)(386.9396, 1216.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N4 O11 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H2 O3 S5","Annotations":"[ C17 H2 O3 S5, overall=32.82, db=0.00, mfg=65.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 O3 S5","Ionization mode":"-","Mass":"413.8595","Retention Time":"6.064719","Score":"32.82","KEGG ID":"","MS1 Composite Spectrum":"(412.8522, 6760.76)(413.8537, 2347.18)(414.854, 1176.87)(472.873, 871.41)(458.8589, 1375.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 O3 S5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H16 N O4 S2","Annotations":"[ C18 H16 N O4 S2, overall=39.12, db=0.00, mfg=78.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H16 N O4 S2","Ionization mode":"-","Mass":"374.0524","Retention Time":"1.1075939","Score":"39.12","KEGG ID":"","MS1 Composite Spectrum":"(373.0454, 84267.92)(374.046, 27260.71)(375.0431, 19151.53)(376.0431, 4933.71)(419.0503, 5978.95)(420.0515, 2116.5)(421.0484, 1838.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 N O4 S2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H43 Cl O4","Annotations":"[ C21 H43 Cl O4, overall=49.72, db=0.00, mfg=99.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H43 Cl O4","Ionization mode":"-","Mass":"394.2845","Retention Time":"1.1103437","Score":"49.72","KEGG ID":"","MS1 Composite Spectrum":"(393.2775, 43573.38)(394.2809, 10970.48)(395.2754, 15831.11)(396.2777, 3837.47)(397.2829, 690.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H43 Cl O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H23 Cl O3","Annotations":"[ C22 H23 Cl O3, overall=45.48, db=0.00, mfg=90.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H23 Cl O3","Ionization mode":"-","Mass":"370.1348","Retention Time":"2.0942502","Score":"45.48","KEGG ID":"","MS1 Composite Spectrum":"(369.1267, 5603.36)(370.1275, 1667.53)(371.1247, 2042.63)(372.1274, 497.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H23 Cl O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H47 Cl O3 S","Annotations":"[ C23 H47 Cl O3 S, overall=36.82, db=0.00, mfg=73.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H47 Cl O3 S","Ionization mode":"-","Mass":"438.2918","Retention Time":"1.1105001","Score":"36.82","KEGG ID":"","MS1 Composite Spectrum":"(437.2843, 8527.26)(438.2877, 2662.4)(439.2819, 3575.59)(440.2916, 902.57)(441.3017, 2154.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H47 Cl O3 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H5 Cl N3","Annotations":"[ C23 H5 Cl N3, overall=28.71, db=0.00, mfg=57.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H5 Cl N3","Ionization mode":"-","Mass":"358.021","Retention Time":"1.1075624","Score":"28.71","KEGG ID":"","MS1 Composite Spectrum":"(715.0349, 743.36)(357.0131, 6180.5)(358.0142, 2327.05)(358.9985, 3278.71)(359.9966, 1109.18)(360.9914, 978.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H5 Cl N3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H35 Cl N17 O4","Annotations":"[ C25 H35 Cl N17 O4, overall=49.08, db=0.00, mfg=98.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H35 Cl N17 O4","Ionization mode":"-","Mass":"672.274","Retention Time":"1.04","Score":"49.08","KEGG ID":"","MS1 Composite Spectrum":"(671.2671, 35840.72)(672.2704, 12150.55)(673.2666, 12943.39)(674.2688, 4435.48)(675.269, 823.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 Cl N17 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H31 Cl2 N O2","Annotations":"[ C28 H31 Cl2 N O2, overall=48.49, db=0.00, mfg=96.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H31 Cl2 N O2","Ionization mode":"-","Mass":"483.1728","Retention Time":"1.1143125","Score":"48.49","KEGG ID":"","MS1 Composite Spectrum":"(518.1423, 13616.1)(519.1466, 3691.52)(520.1396, 13714.84)(521.1451, 4006.42)(522.1375, 4344.71)(523.149, 935.88)(524.1362, 954.97)(482.1655, 8319.31)(483.1668, 2627.84)(484.1627, 6770.61)(485.167, 2122.68)(486.1626, 1561.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H31 Cl2 N O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H38 N14 O7","Annotations":"[ C28 H38 N14 O7, overall=48.06, db=0.00, mfg=96.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H38 N14 O7","Ionization mode":"-","Mass":"682.3032","Retention Time":"1.0387499","Score":"48.06","KEGG ID":"","MS1 Composite Spectrum":"(681.2963, 79856.95)(682.2994, 32172.78)(683.3022, 7899.51)(684.3045, 1321.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 N14 O7","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H40 S3","Annotations":"[ C29 H40 S3, overall=45.53, db=0.00, mfg=91.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H40 S3","Ionization mode":"-","Mass":"484.23","Retention Time":"1.1108438","Score":"45.53","KEGG ID":"","MS1 Composite Spectrum":"(519.1967, 553.02)(483.2229, 20385.4)(484.2241, 7881.98)(485.224, 4141.9)(486.2259, 962.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 S3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H N O S3","Annotations":"[ C3 H N O S3, overall=35.82, db=0.00, mfg=71.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H N O S3","Ionization mode":"-","Mass":"162.921","Retention Time":"0.9156562","Score":"35.82","KEGG ID":"","MS1 Composite Spectrum":"(161.9137, 45706.46)(162.9143, 4080.76)(163.9129, 1868.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H N O S3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H20 N6 O29 S","Annotations":"[ C32 H20 N6 O29 S, overall=37.72, db=0.00, mfg=75.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H20 N6 O29 S","Ionization mode":"-","Mass":"983.9983","Retention Time":"0.9164063","Score":"37.72","KEGG ID":"","MS1 Composite Spectrum":"(982.9908, 18272.34)(983.9932, 4405.01)(984.9968, 1003.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H20 N6 O29 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H44 Cl2 N O12","Annotations":"[ C33 H44 Cl2 N O12, overall=39.05, db=0.00, mfg=78.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H44 Cl2 N O12","Ionization mode":"-","Mass":"716.2236","Retention Time":"1.0321249","Score":"39.05","KEGG ID":"","MS1 Composite Spectrum":"(715.2161, 13218.71)(716.2206, 5202.25)(717.2159, 12947.92)(718.218, 4909.15)(719.2222, 909.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 Cl2 N O12","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H31 N2 O2","Annotations":"[ C34 H31 N2 O2, overall=41.11, db=0.00, mfg=82.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H31 N2 O2","Ionization mode":"-","Mass":"499.2374","Retention Time":"1.1102813","Score":"41.11","KEGG ID":"","MS1 Composite Spectrum":"(498.23, 21108.08)(499.2358, 8369.62)(500.2367, 3334.53)(501.2387, 1250.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H31 N2 O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H2 N4 O3 S3","Annotations":"[ C4 H2 N4 O3 S3, overall=34.85, db=0.00, mfg=69.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H2 N4 O3 S3","Ionization mode":"-","Mass":"249.9291","Retention Time":"0.91643757","Score":"34.85","KEGG ID":"","MS1 Composite Spectrum":"(248.9218, 34573.47)(249.923, 6101.36)(250.9234, 2692.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 N4 O3 S3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 N O9 S","Annotations":"[ C6 H2 N O9 S, overall=45.14, db=0.00, mfg=90.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 N O9 S","Ionization mode":"-","Mass":"263.9447","Retention Time":"0.9162813","Score":"45.14","KEGG ID":"","MS1 Composite Spectrum":"(262.9374, 14700.89)(263.9391, 1759.41)(264.9389, 1171.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 N O9 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H16 O S3","Annotations":"[ C8 H16 O S3, overall=39.32, db=0.00, mfg=78.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H16 O S3","Ionization mode":"-","Mass":"224.0356","Retention Time":"1.0305936","Score":"39.32","KEGG ID":"","MS1 Composite Spectrum":"(447.0633, 3012.29)(448.0657, 874.27)(449.0642, 898.11)(223.0283, 108692.7)(224.0293, 21195.01)(225.0209, 14892.78)(226.0231, 2158.0)(269.0341, 819.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O S3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H16 O S3 -1.0939063","Annotations":"[ C8 H16 O S3, overall=34.85, db=0.00, mfg=69.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H16 O S3 -1.0939063","Ionization mode":"-","Mass":"224.0356","Retention Time":"1.0939063","Score":"34.85","KEGG ID":"","MS1 Composite Spectrum":"(447.0638, 15203.1)(448.0645, 5735.54)(449.0611, 4722.9)(450.0616, 980.55)(493.0673, 1154.64)(223.0286, 27367.1)(224.0287, 5047.74)(225.0154, 13740.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O S3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H20 O S3","Annotations":"[ C9 H20 O S3, overall=39.10, db=0.00, mfg=78.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H20 O S3","Ionization mode":"-","Mass":"240.0674","Retention Time":"1.0916874","Score":"39.1","KEGG ID":"","MS1 Composite Spectrum":"(239.06, 46296.69)(240.061, 10389.81)(241.0579, 6806.97)(242.058, 772.82)(285.0623, 622.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H20 O S3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Caohuoside D","Annotations":"Caohuoside D [ C28 H34 O12, overall=71.20, db=71.20, Lipid ID=LMPK12112031, METLIN ID=50447 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Caohuoside D","Ionization mode":"-","Mass":"562.2077","Retention Time":"1.1108749","Score":"71.2","KEGG ID":"","MS1 Composite Spectrum":"(561.2011, 8582.32)(562.203, 3372.31)(563.1965, 1204.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H34 O12","Frequency":"32","HMP ID":"","LMP ID":"LMPK12112031"},{"Metabolite":"CAY10594","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=86.63, db=86.63, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594","Ionization mode":"-","Mass":"428.2225","Retention Time":"0.9445938","Score":"86.63","KEGG ID":"","MS1 Composite Spectrum":"(427.2156, 39702.18)(428.2188, 11411.23)(429.2173, 3412.13)(430.2186, 653.13)(487.2339, 908.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"cholesterol sulfate","Annotations":"cholesterol sulfate [ C27 H46 O4 S, overall=85.90, db=85.90, Lipid ID=LMST05020016, CAS ID=1256-86-6, KEGG ID=C18043, METLIN ID=5625, HMP ID=HMDB00653 ]","CAS Number":"1256-86-6","ChEBI ID":"","Compound Name":"cholesterol sulfate","Ionization mode":"-","Mass":"466.3111","Retention Time":"0.83409363","Score":"85.9","KEGG ID":"C18043","MS1 Composite Spectrum":"(931.6153, 3254.56)(932.6188, 2242.41)(933.6217, 1137.18)(465.3041, 185329.0)(466.3073, 59640.57)(467.3144, 26005.71)(468.3197, 6449.24)(469.32, 1557.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O4 S","Frequency":"32","HMP ID":"HMDB00653","LMP ID":"LMST05020016"},{"Metabolite":"DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)","Annotations":"DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) [ C45 H76 O5, overall=92.98, db=92.98, METLIN ID=59133, HMP ID=HMDB07663 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)","Ionization mode":"-","Mass":"696.5715","Retention Time":"1.115875","Score":"92.98","KEGG ID":"","MS1 Composite Spectrum":"(695.5642, 22392.0)(696.5661, 10148.71)(697.5704, 2589.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H76 O5","Frequency":"32","HMP ID":"HMDB07663","LMP ID":""},{"Metabolite":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0)","Annotations":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) [ C47 H80 O5, overall=90.27, db=90.27, METLIN ID=59243, HMP ID=HMDB07782 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0)","Ionization mode":"-","Mass":"724.6028","Retention Time":"1.1097813","Score":"90.27","KEGG ID":"","MS1 Composite Spectrum":"(723.5955, 93557.86)(724.5988, 41050.24)(725.6014, 10958.0)(726.6036, 1721.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H80 O5","Frequency":"32","HMP ID":"HMDB07782","LMP ID":""},{"Metabolite":"Lauryl hydrogen sulfate","Annotations":"Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=99.60, db=99.60, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ]","CAS Number":"151-21-3","ChEBI ID":"","Compound Name":"Lauryl hydrogen sulfate","Ionization mode":"-","Mass":"266.1551","Retention Time":"0.83265626","Score":"99.6","KEGG ID":"C11166","MS1 Composite Spectrum":"(265.1478, 49822.47)(266.1508, 6809.57)(267.1461, 3076.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O4 S","Frequency":"32","HMP ID":"HMDB05004","LMP ID":""},{"Metabolite":"Malyngamide T","Annotations":"Malyngamide T [ C25 H38 Cl N O5, overall=61.04, db=61.04, METLIN ID=65411 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malyngamide T","Ionization mode":"-","Mass":"513.2496","Retention Time":"1.1111563","Score":"61.04","KEGG ID":"","MS1 Composite Spectrum":"(512.2431, 8224.77)(513.2462, 3934.35)(514.2294, 2536.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 Cl N O5","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"meso-Tartaric acid","Annotations":"meso-Tartaric acid [ C4 H6 O6, overall=64.98, db=64.98, CAS ID=147-73-9, KEGG ID=C00552, METLIN ID=63253 ]","CAS Number":"147-73-9","ChEBI ID":"","Compound Name":"meso-Tartaric acid","Ionization mode":"-","Mass":"150.0169","Retention Time":"1.0287187","Score":"64.98","KEGG ID":"C00552","MS1 Composite Spectrum":"(299.0298, 5417.38)(300.0276, 1484.09)(301.0258, 910.85)(184.9846, 893.05)(149.0097, 32822.9)(150.0113, 4364.19)(151.0073, 2530.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O6","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=97.69, db=97.69, METLIN ID=62319, HMP ID=HMDB11535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/18:0/0:0)","Ionization mode":"-","Mass":"404.3133","Retention Time":"1.1099688","Score":"97.69","KEGG ID":"","MS1 Composite Spectrum":"(403.306, 55590.61)(404.3094, 15014.2)(405.3111, 2590.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H42 O4","Frequency":"32","HMP ID":"HMDB11535","LMP ID":""},{"Metabolite":"Neosakuranin","Annotations":"Neosakuranin [ C22 H24 O10, overall=71.37, db=71.37, Lipid ID=LMPK12120306, METLIN ID=52109 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Neosakuranin","Ionization mode":"-","Mass":"448.141","Retention Time":"4.026593","Score":"71.37","KEGG ID":"","MS1 Composite Spectrum":"(447.1338, 17869.68)(448.1368, 3825.23)(449.1388, 1018.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O10","Frequency":"32","HMP ID":"","LMP ID":"LMPK12120306"},{"Metabolite":"Nonate","Annotations":"Nonate [ C9 H16 O4, overall=99.91, db=99.91, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate","Ionization mode":"-","Mass":"188.1048","Retention Time":"1.2706873","Score":"99.91","KEGG ID":"","MS1 Composite Spectrum":"(187.0977, 137874.56)(188.1011, 13560.36)(189.1027, 1897.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"32","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Phoxim -1.1015","Annotations":"Phoxim [ C12 H15 N2 O3 P S, overall=45.89, db=45.89, CAS ID=14816-18-3, KEGG ID=C18757, METLIN ID=72530 ]","CAS Number":"14816-18-3","ChEBI ID":"","Compound Name":"Phoxim -1.1015","Ionization mode":"-","Mass":"298.0545","Retention Time":"1.1015","Score":"45.89","KEGG ID":"C18757","MS1 Composite Spectrum":"(333.0227, 4580.16)(334.025, 1444.86)(297.0472, 35287.13)(298.0483, 10031.13)(299.0372, 11092.49)(300.0344, 2633.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N2 O3 P S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin","Annotations":"Phytuberin [ C17 H26 O4, overall=94.64, db=94.64, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin","Ionization mode":"-","Mass":"294.1832","Retention Time":"1.1591876","Score":"94.64","KEGG ID":"C09709","MS1 Composite Spectrum":"(329.1523, 2597.87)(293.1759, 39563.25)(294.179, 8759.16)(295.1854, 1940.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"PI(22:0/18:3(9Z,12Z,15Z))","Annotations":"PI(22:0/18:3(9Z,12Z,15Z)) [ C49 H89 O13 P, overall=82.34, db=82.34, Lipid ID=LMGP06010681, METLIN ID=80703 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:0/18:3(9Z,12Z,15Z))","Ionization mode":"-","Mass":"916.6059","Retention Time":"1.0070313","Score":"82.34","KEGG ID":"","MS1 Composite Spectrum":"(951.5737, 1099.04)(952.5807, 733.23)(915.599, 7258.71)(916.6029, 4906.43)(917.605, 1801.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H89 O13 P","Frequency":"32","HMP ID":"","LMP ID":"LMGP06010681"},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -2.0986874","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=66.07, db=66.07, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -2.0986874","Ionization mode":"-","Mass":"326.1915","Retention Time":"2.0986874","Score":"66.07","KEGG ID":"C15146","MS1 Composite Spectrum":"(325.1844, 62636.6)(326.1874, 12027.31)(327.184, 3603.53)(328.1804, 853.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudouridine","Annotations":"Pseudouridine [ C9 H12 N2 O6, overall=99.20, db=99.20, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ]","CAS Number":"1445-07-4","ChEBI ID":"","Compound Name":"Pseudouridine","Ionization mode":"-","Mass":"244.0698","Retention Time":"1.690406","Score":"99.2","KEGG ID":"C02067","MS1 Composite Spectrum":"(279.0389, 36401.23)(280.042, 4152.26)(281.0364, 12298.41)(282.0405, 1690.18)(243.062, 57924.24)(244.0653, 6643.52)(245.0677, 1534.48)(289.0681, 7035.36)(290.0704, 1303.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O6","Frequency":"32","HMP ID":"HMDB00767","LMP ID":""},{"Metabolite":"Rishitin","Annotations":"Rishitin [ C14 H22 O2, overall=85.55, db=85.55, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin","Ionization mode":"-","Mass":"222.1618","Retention Time":"1.1579374","Score":"85.55","KEGG ID":"C09715","MS1 Composite Spectrum":"(503.336, 1403.86)(504.3392, 825.26)(257.1338, 565.87)(221.1545, 16498.26)(222.1578, 2898.88)(281.175, 706.46)(267.1598, 1508.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfaphenazole","Annotations":"Sulfaphenazole [ C15 H14 N4 O2 S, overall=70.28, db=70.28, CAS ID=526-08-9, KEGG ID=D01954, METLIN ID=4101 ]","CAS Number":"526-08-9","ChEBI ID":"","Compound Name":"Sulfaphenazole","Ionization mode":"-","Mass":"314.0855","Retention Time":"1.0267502","Score":"70.28","KEGG ID":"D01954","MS1 Composite Spectrum":"(313.0783, 49746.0)(314.0791, 13816.42)(315.0767, 8887.36)(316.0783, 1447.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N4 O2 S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"XAV939","Annotations":"XAV939 [ C14 H11 F3 N2 O S, overall=37.08, db=37.08, CAS ID=284028-89-3, METLIN ID=45564 ]","CAS Number":"284028-89-3","ChEBI ID":"","Compound Name":"XAV939","Ionization mode":"-","Mass":"372.0732","Retention Time":"1.085625","Score":"37.08","KEGG ID":"","MS1 Composite Spectrum":"(371.0661, 17498.78)(372.0666, 5838.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H11 F3 N2 O S","Frequency":"32","HMP ID":"","LMP ID":""},{"Metabolite":"173.8501@2.3866448","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"173.8501@2.3866448","Ionization mode":"-","Mass":"173.8501","Retention Time":"2.3866448","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(172.8429, 16618.71)(173.8425, 1564.78)(174.8398, 17415.06)(175.84, 2251.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"179.8517@1.0234195","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"179.8517@1.0234195","Ionization mode":"-","Mass":"179.8517","Retention Time":"1.0234195","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(178.8443, 19129.2)(179.844, 2228.37)(180.8422, 19013.91)(181.8418, 1837.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.4069998","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=67.54, db=67.54, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.4069998","Ionization mode":"-","Mass":"340.2071","Retention Time":"2.4069998","Score":"67.54","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1999, 56767.07)(340.2028, 12622.08)(341.1996, 4170.56)(342.201, 747.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"2,6-Dichloro-para-phenylenediamine","Annotations":"2,6-Dichloro-para-phenylenediamine [ C6 H6 Cl2 N2, overall=54.30, db=54.30, CAS ID=609-20-1, KEGG ID=C19399, METLIN ID=73102 ]","CAS Number":"609-20-1","ChEBI ID":"","Compound Name":"2,6-Dichloro-para-phenylenediamine","Ionization mode":"-","Mass":"175.9897","Retention Time":"0.70719355","Score":"54.3","KEGG ID":"C19399","MS1 Composite Spectrum":"(174.9825, 109390.83)(175.9857, 4376.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 Cl2 N2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-octadecanoic acid","Annotations":"2-oxo-octadecanoic acid [ C18 H34 O3, overall=84.77, db=84.77, KEGG ID=C00869, METLIN ID=35809 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-octadecanoic acid","Ionization mode":"-","Mass":"298.2505","Retention Time":"1.1077098","Score":"84.77","KEGG ID":"C00869","MS1 Composite Spectrum":"(595.4937, 1186.2)(297.2431, 16250.09)(298.246, 3187.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"allopurinol","Annotations":"allopurinol [ C5 H4 N4 O, overall=92.70, db=92.70, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ]","CAS Number":"315-30-0","ChEBI ID":"","Compound Name":"allopurinol","Ionization mode":"-","Mass":"136.0385","Retention Time":"2.7853875","Score":"92.7","KEGG ID":"C06816","MS1 Composite Spectrum":"(317.0744, 638.62)(135.0313, 60073.2)(136.0355, 2946.97)(137.0338, 1829.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H2 O17 -5.6961946","Annotations":"[ C15 H2 O17, overall=42.27, db=0.00, mfg=84.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H2 O17 -5.6961946","Ionization mode":"-","Mass":"453.9297","Retention Time":"5.6961946","Score":"42.27","KEGG ID":"","MS1 Composite Spectrum":"(452.9222, 27707.98)(453.9262, 2295.03)(454.9267, 1211.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H2 O17","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H2 O19","Annotations":"[ C18 H2 O19, overall=39.60, db=0.00, mfg=79.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H2 O19","Ionization mode":"-","Mass":"521.9169","Retention Time":"5.6914506","Score":"39.6","KEGG ID":"","MS1 Composite Spectrum":"(1042.8188, 1074.75)(520.9097, 24479.48)(521.9136, 2864.7)(522.9147, 1218.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H2 O19","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H31 Cl2 N3 O2 S2","Annotations":"[ C32 H31 Cl2 N3 O2 S2, overall=46.89, db=0.00, mfg=93.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H31 Cl2 N3 O2 S2","Ionization mode":"-","Mass":"623.1235","Retention Time":"1.1153551","Score":"46.89","KEGG ID":"","MS1 Composite Spectrum":"(622.1165, 5507.86)(623.1181, 2666.39)(624.114, 5518.16)(625.1164, 2087.36)(626.1118, 1927.66)(627.113, 451.33)(628.1106, 260.12)(682.1344, 1087.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H31 Cl2 N3 O2 S2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H O6 S","Annotations":"[ C5 H O6 S, overall=35.64, db=0.00, mfg=71.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H O6 S","Ionization mode":"-","Mass":"188.9491","Retention Time":"6.0674186","Score":"35.64","KEGG ID":"","MS1 Composite Spectrum":"(376.8912, 4249.93)(377.8914, 1602.95)(187.9418, 20274.77)(188.9437, 3723.46)(189.9438, 1295.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H O6 S","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H10 N7 O2 S2","Annotations":"[ C8 H10 N7 O2 S2, overall=40.01, db=0.00, mfg=80.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H10 N7 O2 S2","Ionization mode":"-","Mass":"300.0339","Retention Time":"1.1319679","Score":"40.01","KEGG ID":"","MS1 Composite Spectrum":"(299.0264, 34260.99)(300.027, 8194.11)(301.0237, 6123.77)(302.0206, 1099.01)(345.0319, 2461.81)(346.0323, 865.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N7 O2 S2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H N O2","Annotations":"[ C9 H N O2, overall=36.46, db=0.00, mfg=72.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H N O2","Ionization mode":"-","Mass":"154.9995","Retention Time":"0.7070001","Score":"36.46","KEGG ID":"","MS1 Composite Spectrum":"(153.9924, 120667.15)(154.9959, 5731.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H N O2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 N2 O5 S","Annotations":"[ C9 H2 N2 O5 S, overall=42.48, db=0.00, mfg=84.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 N2 O5 S","Ionization mode":"-","Mass":"249.9679","Retention Time":"5.692839","Score":"42.48","KEGG ID":"","MS1 Composite Spectrum":"(248.9607, 54463.32)(249.9646, 2834.99)(250.9653, 1634.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 N2 O5 S","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"DL-8-hydroxy stearic acid","Annotations":"DL-8-hydroxy stearic acid [ C18 H36 O3, overall=99.91, db=99.91, Lipid ID=LMFA01050060, METLIN ID=35438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DL-8-hydroxy stearic acid","Ionization mode":"-","Mass":"300.2664","Retention Time":"1.111387","Score":"99.91","KEGG ID":"","MS1 Composite Spectrum":"(335.2316, 1831.86)(299.2593, 256176.17)(300.2626, 50729.42)(301.2651, 6908.35)(302.2676, 772.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O3","Frequency":"31","HMP ID":"","LMP ID":"LMFA01050060"},{"Metabolite":"Doisynoestrol","Annotations":"Doisynoestrol [ C19 H22 O3, overall=57.76, db=57.76, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol","Ionization mode":"-","Mass":"298.1602","Retention Time":"1.0028065","Score":"57.76","KEGG ID":"C15453","MS1 Composite Spectrum":"(297.153, 27097.96)(298.1562, 5282.56)(299.1529, 2535.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine","Annotations":"Fluvoxamine [ C15 H21 F3 N2 O2, overall=76.99, db=76.99, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ]","CAS Number":"54739-18-3","ChEBI ID":"","Compound Name":"Fluvoxamine","Ionization mode":"-","Mass":"318.1578","Retention Time":"2.0098388","Score":"76.99","KEGG ID":"C07571","MS1 Composite Spectrum":"(635.3065, 580.11)(353.1272, 5779.29)(354.131, 1406.58)(355.1301, 2061.46)(317.1507, 20868.34)(318.1541, 4105.11)(319.1587, 1101.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 F3 N2 O2","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Pantothenic Acid","Annotations":"Pantothenic Acid [ C9 H17 N O5, overall=99.70, db=99.70, 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":"219.1107","Retention Time":"2.493258","Score":"99.7","KEGG ID":"C00864","MS1 Composite Spectrum":"(437.2168, 878.04)(254.0805, 3836.47)(255.0875, 952.79)(256.0777, 1759.62)(218.1035, 123448.75)(219.107, 12875.99)(220.1085, 2297.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O5","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=68.74, db=68.74, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione","Ionization mode":"-","Mass":"326.1915","Retention Time":"0.9774839","Score":"68.74","KEGG ID":"C15146","MS1 Composite Spectrum":"(651.3733, 2025.07)(652.3775, 715.6)(361.1636, 596.0)(325.1843, 74771.34)(326.1874, 14665.21)(327.185, 3976.11)(328.1857, 635.53)(371.1883, 8089.46)(372.1908, 2067.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"Ptilosteroid B","Annotations":"Ptilosteroid B [ C21 H34 O7 S, overall=84.71, db=84.71, Lipid ID=LMST02030213, METLIN ID=84303 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ptilosteroid B","Ionization mode":"-","Mass":"430.2017","Retention Time":"1.1154517","Score":"84.71","KEGG ID":"","MS1 Composite Spectrum":"(465.1698, 1119.75)(429.1946, 10049.67)(430.1969, 3290.72)(431.1962, 1490.47)(489.2166, 908.58)(475.1988, 1207.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O7 S","Frequency":"31","HMP ID":"","LMP ID":"LMST02030213"},{"Metabolite":"Sulfaphenazole -1.0698388","Annotations":"Sulfaphenazole [ C15 H14 N4 O2 S, overall=69.19, db=69.19, CAS ID=526-08-9, KEGG ID=D01954, METLIN ID=4101 ]","CAS Number":"526-08-9","ChEBI ID":"","Compound Name":"Sulfaphenazole -1.0698388","Ionization mode":"-","Mass":"314.0856","Retention Time":"1.0698388","Score":"69.19","KEGG ID":"D01954","MS1 Composite Spectrum":"(313.0784, 29111.59)(314.0795, 8103.46)(315.0753, 5452.54)(316.0748, 832.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N4 O2 S","Frequency":"31","HMP ID":"","LMP ID":""},{"Metabolite":"11-lauroleic acid","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=86.96, db=86.96, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid","Ionization mode":"-","Mass":"198.162","Retention Time":"1.1258334","Score":"86.96","KEGG ID":"","MS1 Composite Spectrum":"(197.1548, 30466.55)(198.1581, 4396.66)(257.1733, 852.86)(431.2963, 763.89)(243.1571, 587.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O2","Frequency":"30","HMP ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=69.86, db=69.86, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone","Ionization mode":"-","Mass":"340.2071","Retention Time":"0.98550004","Score":"69.86","KEGG ID":"C15090","MS1 Composite Spectrum":"(375.178, 549.58)(339.1995, 42474.73)(340.203, 8367.02)(341.1998, 2684.54)(342.2029, 438.85)(399.2186, 912.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"3,7,12-Trioxochola-1,4-dien-24-oic Acid","Annotations":"3,7,12-Trioxochola-1,4-dien-24-oic Acid [ C24 H30 O5, overall=73.19, db=73.19, METLIN ID=42942 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7,12-Trioxochola-1,4-dien-24-oic Acid","Ionization mode":"-","Mass":"458.233","Retention Time":"1.1106","Score":"73.19","KEGG ID":"","MS1 Composite Spectrum":"(457.2257, 76359.41)(458.228, 24377.98)(459.2154, 12065.72)(460.21, 2690.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O5","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenedicarboxylate","Annotations":"Acetylenedicarboxylate [ C4 H2 O4, overall=71.48, db=71.48, CAS ID=142-45-0, KEGG ID=C03248, METLIN ID=63238 ]","CAS Number":"142-45-0","ChEBI ID":"","Compound Name":"Acetylenedicarboxylate","Ionization mode":"-","Mass":"113.9928","Retention Time":"5.691934","Score":"71.48","KEGG ID":"C03248","MS1 Composite Spectrum":"(112.9856, 93189.89)(113.9895, 2651.27)(114.9893, 1217.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 O4","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H O5 S2","Annotations":"[ C13 H O5 S2, overall=41.92, db=0.00, mfg=83.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H O5 S2","Ionization mode":"-","Mass":"300.9263","Retention Time":"6.0635667","Score":"41.92","KEGG ID":"","MS1 Composite Spectrum":"(299.919, 8542.22)(300.9195, 1760.55)(301.9183, 729.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H O5 S2","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H23 N4 S3","Annotations":"[ C27 H23 N4 S3, overall=46.02, db=0.00, mfg=92.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H23 N4 S3","Ionization mode":"-","Mass":"499.1092","Retention Time":"0.9900332","Score":"46.02","KEGG ID":"","MS1 Composite Spectrum":"(498.1011, 5976.37)(499.104, 2096.23)(500.1019, 1262.23)(558.1241, 631.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H23 N4 S3","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H38 N4 S","Annotations":"[ C28 H38 N4 S, overall=48.70, db=0.00, mfg=97.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H38 N4 S","Ionization mode":"-","Mass":"462.2818","Retention Time":"1.1101335","Score":"48.7","KEGG ID":"","MS1 Composite Spectrum":"(497.2507, 10104.86)(461.2741, 2170.93)(462.2778, 979.93)(463.2798, 1142.34)(507.28, 10635.64)(508.282, 3408.25)(509.282, 1183.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 N4 S","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H10 N4 O3","Annotations":"[ C6 H10 N4 O3, overall=48.92, db=0.00, mfg=97.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H10 N4 O3","Ionization mode":"-","Mass":"186.0754","Retention Time":"2.1592336","Score":"48.92","KEGG ID":"","MS1 Composite Spectrum":"(221.0452, 8994.67)(222.0475, 1307.18)(223.043, 3171.22)(185.0681, 59733.84)(186.0716, 4210.9)(187.0682, 582.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N4 O3","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol -2.0982997","Annotations":"Doisynoestrol [ C19 H22 O3, overall=58.02, db=58.02, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol -2.0982997","Ionization mode":"-","Mass":"298.1603","Retention Time":"2.0982997","Score":"58.02","KEGG ID":"C15453","MS1 Composite Spectrum":"(641.3184, 710.73)(297.153, 18863.87)(298.156, 4545.74)(299.1513, 1969.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"N-methylundec-10-enamide","Annotations":"N-methylundec-10-enamide [ C12 H23 N O, overall=79.05, db=79.05, METLIN ID=65467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-methylundec-10-enamide","Ionization mode":"-","Mass":"243.1832","Retention Time":"1.3350669","Score":"79.05","KEGG ID":"","MS1 Composite Spectrum":"(242.1764, 12905.48)(243.179, 2615.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin -1.1075332","Annotations":"Phytuberin [ C17 H26 O4, overall=96.19, db=96.19, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -1.1075332","Ionization mode":"-","Mass":"294.1835","Retention Time":"1.1075332","Score":"96.19","KEGG ID":"C09709","MS1 Composite Spectrum":"(293.1758, 14628.19)(294.1794, 2932.09)(295.1825, 880.69)(353.1974, 1154.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"Ribonic acid","Annotations":"Ribonic acid [ C5 H10 O6, overall=67.33, db=67.33, 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":"166.048","Retention Time":"1.0301","Score":"67.33","KEGG ID":"C01685","MS1 Composite Spectrum":"(165.0408, 76309.38)(166.0423, 9280.44)(167.0387, 6205.77)(168.0375, 450.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O6","Frequency":"30","HMP ID":"HMDB00867","LMP ID":"LMFA01050411"},{"Metabolite":"Thiodiacetic acid sulfoxide","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=96.84, db=96.84, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide","Ionization mode":"-","Mass":"226.0152","Retention Time":"1.0863667","Score":"96.84","KEGG ID":"C14873","MS1 Composite Spectrum":"(225.0076, 70209.56)(226.0109, 7289.05)(227.0068, 4210.14)(228.0123, 248.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"Thonningianin B","Annotations":"Thonningianin B [ C35 H30 O17, overall=57.55, db=57.55, Lipid ID=LMPK12120466, METLIN ID=52269 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thonningianin B","Ionization mode":"-","Mass":"768.1485","Retention Time":"0.9567","Score":"57.55","KEGG ID":"","MS1 Composite Spectrum":"(767.1417, 3001.78)(768.143, 1553.32)(769.1485, 626.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H30 O17","Frequency":"30","HMP ID":"","LMP ID":"LMPK12120466"},{"Metabolite":"Tropolone","Annotations":"Tropolone [ C7 H6 O2, overall=98.41, db=98.41, CAS ID=533-75-5, KEGG ID=C15474, METLIN ID=70933 ]","CAS Number":"533-75-5","ChEBI ID":"","Compound Name":"Tropolone","Ionization mode":"-","Mass":"122.0368","Retention Time":"1.1207664","Score":"98.41","KEGG ID":"C15474","MS1 Composite Spectrum":"(243.0647, 1145.76)(303.0895, 825.64)(121.0295, 69577.41)(122.0327, 5157.18)(123.0427, 923.53)(167.038, 892.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O2","Frequency":"30","HMP ID":"","LMP ID":""},{"Metabolite":"1133.804@5.6923113","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1133.804@5.6923113","Ionization mode":"-","Mass":"1133.804","Retention Time":"5.6923113","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1132.7972, 9944.75)(1133.8, 2505.43)(1134.7924, 851.87)(1178.7897, 1539.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"1201.7913@5.6953793","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1201.7913@5.6953793","Ionization mode":"-","Mass":"1201.7913","Retention Time":"5.6953793","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1200.7833, 8361.02)(1201.7856, 2276.34)(1202.7833, 890.27)(1246.7789, 1770.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"135.9019@0.91689664","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"135.9019@0.91689664","Ionization mode":"-","Mass":"135.9019","Retention Time":"0.91689664","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(134.8946, 49491.45)(135.8949, 5261.62)(136.8917, 16561.97)(137.8917, 1632.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H81 N4 O3","Annotations":"[ C38 H81 N4 O3, overall=46.96, db=0.00, mfg=93.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H81 N4 O3","Ionization mode":"-","Mass":"641.6317","Retention Time":"3.615862","Score":"46.96","KEGG ID":"","MS1 Composite Spectrum":"(640.624, 8241.1)(641.6275, 3731.43)(642.6299, 1295.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H81 N4 O3","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Tyr Trp","Annotations":"Leu Tyr Trp [ C26 H32 N4 O5, overall=65.60, db=65.60, METLIN ID=16751 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Tyr Trp","Ionization mode":"-","Mass":"540.2595","Retention Time":"1.1098622","Score":"65.6","KEGG ID":"","MS1 Composite Spectrum":"(539.2525, 5056.53)(540.2536, 2131.82)(541.2545, 1682.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 N4 O5","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Tyr Ile","Annotations":"Phe Tyr Ile [ C24 H31 N3 O5, overall=16.91, db=16.91, METLIN ID=16633 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Tyr Ile","Ionization mode":"-","Mass":"441.2301","Retention Time":"1.1118621","Score":"16.91","KEGG ID":"","MS1 Composite Spectrum":"(941.4752, 4902.55)(942.4777, 2424.91)(476.1987, 562.46)(440.2233, 3277.56)(441.2246, 1326.63)(442.2239, 811.68)(486.223, 1229.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 N3 O5","Frequency":"29","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid","Annotations":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=43.15, db=43.15, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ]","CAS Number":"4042-36-8","ChEBI ID":"","Compound Name":"(R)-(+)-2-Pyrrolidone-5-carboxylic acid","Ionization mode":"-","Mass":"129.0428","Retention Time":"6.063321","Score":"43.15","KEGG ID":"C02237","MS1 Composite Spectrum":"(128.0351, 5937.86)(188.0568, 6953.01)(189.0515, 1655.19)(174.041, 5653.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O3","Frequency":"28","HMP ID":"HMDB00805","LMP ID":""},{"Metabolite":"90.9771@2.1780713","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"90.9771@2.1780713","Ionization mode":"-","Mass":"90.9771","Retention Time":"2.1780713","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(180.9465, 1413.32)(125.9464, 3599.84)(126.9521, 798.12)(127.9437, 1200.45)(226.9549, 529.26)(89.9698, 7221.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H26 Cl2 N2 S4","Annotations":"[ C15 H26 Cl2 N2 S4, overall=21.20, db=0.00, mfg=42.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H26 Cl2 N2 S4","Ionization mode":"-","Mass":"432.0397","Retention Time":"1.1103214","Score":"21.2","KEGG ID":"","MS1 Composite Spectrum":"(431.0324, 6278.17)(432.0338, 2191.38)(433.0153, 5823.82)(434.017, 2138.94)(435.0064, 2138.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 Cl2 N2 S4","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H4 N O25 S","Annotations":"[ C23 H4 N O25 S, overall=39.78, db=0.00, mfg=79.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H4 N O25 S","Ionization mode":"-","Mass":"725.8796","Retention Time":"5.689715","Score":"39.78","KEGG ID":"","MS1 Composite Spectrum":"(1450.7404, 1721.83)(724.872, 15191.77)(725.8751, 2274.96)(726.8747, 753.73)(1486.7405, 893.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H4 N O25 S","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H4 O S4","Annotations":"[ C4 H4 O S4, overall=31.11, db=0.00, mfg=62.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H4 O S4","Ionization mode":"-","Mass":"195.9131","Retention Time":"1.1115358","Score":"31.11","KEGG ID":"","MS1 Composite Spectrum":"(194.9061, 9862.9)(195.9062, 1454.78)(196.906, 940.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O S4","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H13 N6 O2","Annotations":"[ C9 H13 N6 O2, overall=35.84, db=0.00, mfg=71.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H13 N6 O2","Ionization mode":"-","Mass":"237.1113","Retention Time":"1.1088215","Score":"35.84","KEGG ID":"","MS1 Composite Spectrum":"(473.2182, 1073.27)(236.1036, 4485.89)(237.1039, 885.58)(238.1082, 525.7)(509.197, 2870.17)(510.2017, 1040.82)(511.2119, 912.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N6 O2","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclocreatine","Annotations":"Cyclocreatine [ C5 H9 N3 O2, overall=94.37, db=94.37, CAS ID=35404-50-3, METLIN ID=44140 ]","CAS Number":"35404-50-3","ChEBI ID":"","Compound Name":"Cyclocreatine","Ionization mode":"-","Mass":"143.0695","Retention Time":"2.159643","Score":"94.37","KEGG ID":"","MS1 Composite Spectrum":"(285.1358, 992.82)(331.1396, 1149.54)(142.0623, 21607.36)(143.066, 1675.94)(144.067, 709.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N3 O2","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoterb","Annotations":"Dinoterb [ C10 H12 N2 O5, overall=99.45, db=99.45, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ]","CAS Number":"1420-07-1","ChEBI ID":"","Compound Name":"Dinoterb","Ionization mode":"-","Mass":"240.0748","Retention Time":"0.9644643","Score":"99.45","KEGG ID":"C18671","MS1 Composite Spectrum":"(239.0677, 730031.25)(240.0706, 84073.65)(241.0725, 12013.66)(242.0753, 1014.52)(515.1237, 2772.14)(516.1248, 879.92)(517.1184, 989.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O5","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol -2.4055","Annotations":"Doisynoestrol [ C19 H22 O3, overall=57.56, db=57.56, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol -2.4055","Ionization mode":"-","Mass":"298.1603","Retention Time":"2.4055","Score":"57.56","KEGG ID":"C15453","MS1 Composite Spectrum":"(641.3164, 389.43)(642.3206, 689.11)(297.1529, 17395.15)(298.156, 3963.5)(299.15, 5276.92)(300.1524, 1072.48)(631.2876, 859.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Phoxim","Annotations":"Phoxim [ C12 H15 N2 O3 P S, overall=45.87, db=45.87, CAS ID=14816-18-3, KEGG ID=C18757, METLIN ID=72530 ]","CAS Number":"14816-18-3","ChEBI ID":"","Compound Name":"Phoxim","Ionization mode":"-","Mass":"298.0546","Retention Time":"1.0278214","Score":"45.87","KEGG ID":"C18757","MS1 Composite Spectrum":"(333.0218, 2072.46)(334.0254, 770.63)(297.0473, 6449.88)(298.0482, 1640.44)(299.0339, 1852.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N2 O3 P S","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"Thiobenzamide S,S-dioxide","Annotations":"Thiobenzamide S,S-dioxide [ C7 H7 N O2 S, overall=77.26, db=77.26, KEGG ID=C16285, METLIN ID=71173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thiobenzamide S,S-dioxide","Ionization mode":"-","Mass":"215.0254","Retention Time":"1.5110358","Score":"77.26","KEGG ID":"C16285","MS1 Composite Spectrum":"(429.0408, 3653.27)(430.0449, 957.75)(214.0183, 200000.16)(215.0212, 19652.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O2 S","Frequency":"28","HMP ID":"","LMP ID":""},{"Metabolite":"?,?-Trehalose -6.0528526","Annotations":"?,?-Trehalose [ C12 H22 O11, overall=52.34, db=52.34, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ]","CAS Number":"99-20-7","ChEBI ID":"","Compound Name":"?,?-Trehalose -6.0528526","Ionization mode":"-","Mass":"342.1162","Retention Time":"6.0528526","Score":"52.34","KEGG ID":"C01083","MS1 Composite Spectrum":"(377.0849, 1907.03)(341.109, 5089.87)(342.1151, 1283.28)(343.1194, 1287.33)(387.1151, 4838.31)(388.1152, 1199.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"1031.8228@5.70126","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1031.8228@5.70126","Ionization mode":"-","Mass":"1031.8228","Retention Time":"5.70126","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1030.8156, 8410.03)(1031.817, 1663.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"1065.8167@5.700629","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1065.8167@5.700629","Ionization mode":"-","Mass":"1065.8167","Retention Time":"5.700629","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1064.809, 10589.63)(1065.8116, 2050.71)(1066.8138, 605.63)(1110.8062, 1072.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"1269.7792@5.691889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1269.7792@5.691889","Ionization mode":"-","Mass":"1269.7792","Retention Time":"5.691889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1268.7706, 7101.21)(1269.7754, 1906.38)(1270.7728, 1079.95)(1314.7659, 1716.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"154.876@2.0932224","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"154.876@2.0932224","Ionization mode":"-","Mass":"154.876","Retention Time":"2.0932224","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(153.8688, 30101.81)(154.8689, 4957.94)(155.8658, 17971.69)(156.8618, 2265.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"18-hydroxy-9R,10S-epoxy-stearic acid","Annotations":"18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=84.13, db=84.13, Lipid ID=LMFA02000003, METLIN ID=36010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-hydroxy-9R,10S-epoxy-stearic acid","Ionization mode":"-","Mass":"314.2451","Retention Time":"1.1693335","Score":"84.13","KEGG ID":"","MS1 Composite Spectrum":"(349.2106, 1350.28)(313.2378, 23751.15)(314.2415, 4338.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"27","HMP ID":"","LMP ID":"LMFA02000003"},{"Metabolite":"4-Amino-7-chloroquinoline","Annotations":"4-Amino-7-chloroquinoline [ C9 H7 Cl N2, overall=62.11, db=62.11, CAS ID=1198-40-9, METLIN ID=1728 ]","CAS Number":"1198-40-9","ChEBI ID":"","Compound Name":"4-Amino-7-chloroquinoline","Ionization mode":"-","Mass":"224.0356","Retention Time":"1.1313703","Score":"62.11","KEGG ID":"","MS1 Composite Spectrum":"(223.0285, 26459.62)(224.029, 5445.5)(225.0224, 5319.22)(226.0252, 642.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 Cl N2","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Aziridyl benzoquinone","Annotations":"Aziridyl benzoquinone [ C16 H22 N2 O6, overall=34.72, db=34.72, CAS ID=800-24-8, KEGG ID=C19333, METLIN ID=73040 ]","CAS Number":"800-24-8","ChEBI ID":"","Compound Name":"Aziridyl benzoquinone","Ionization mode":"-","Mass":"384.1499","Retention Time":"2.091852","Score":"34.72","KEGG ID":"C19333","MS1 Composite Spectrum":"(383.1454, 5142.94)(384.1471, 1456.09)(385.1409, 2290.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O6","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Bromophos-ethyl","Annotations":"Bromophos-ethyl [ C10 H12 Br Cl2 O3 P S, overall=44.78, db=44.78, CAS ID=4824-78-6, KEGG ID=C18966, METLIN ID=72725 ]","CAS Number":"4824-78-6","ChEBI ID":"","Compound Name":"Bromophos-ethyl","Ionization mode":"-","Mass":"391.8777","Retention Time":"6.0662594","Score":"44.78","KEGG ID":"C18966","MS1 Composite Spectrum":"(390.8703, 13183.69)(391.8714, 3783.16)(392.8708, 1880.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 Br Cl2 O3 P S","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H2 Cl3 O8 S3","Annotations":"[ C11 H2 Cl3 O8 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H2 Cl3 O8 S3","Ionization mode":"-","Mass":"462.7989","Retention Time":"1.1137778","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(461.792, 2581.23)(462.7936, 1366.39)(521.8116, 1851.73)(507.7972, 2235.77)(508.8002, 929.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H2 Cl3 O8 S3","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H13 N4","Annotations":"[ C14 H13 N4, overall=23.74, db=0.00, mfg=47.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H13 N4","Ionization mode":"-","Mass":"237.1126","Retention Time":"1.1598518","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(236.1055, 11364.67)(237.1105, 4485.66)(509.1977, 781.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N4","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H2 N4 O28 S","Annotations":"[ C27 H2 N4 O28 S, overall=34.13, db=0.00, mfg=68.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H2 N4 O28 S","Ionization mode":"-","Mass":"861.8547","Retention Time":"5.6945553","Score":"34.13","KEGG ID":"","MS1 Composite Spectrum":"(860.8476, 10695.48)(861.8506, 1653.73)(862.8496, 633.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H2 N4 O28 S","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H25 N4 S3","Annotations":"[ C28 H25 N4 S3, overall=45.51, db=0.00, mfg=91.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H25 N4 S3","Ionization mode":"-","Mass":"513.1243","Retention Time":"0.9752964","Score":"45.51","KEGG ID":"","MS1 Composite Spectrum":"(512.117, 7600.67)(513.1196, 2709.33)(514.1188, 1468.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H25 N4 S3","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H8 N3 O28 S3","Annotations":"[ C28 H8 N3 O28 S3, overall=30.71, db=0.00, mfg=61.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H8 N3 O28 S3","Ionization mode":"-","Mass":"929.8419","Retention Time":"5.705148","Score":"30.71","KEGG ID":"","MS1 Composite Spectrum":"(928.8347, 10306.64)(929.8384, 1869.81)(930.8426, 587.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H8 N3 O28 S3","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 Cl O -2.2995186","Annotations":"[ C3 H2 Cl O, overall=23.55, db=0.00, mfg=47.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 Cl O -2.2995186","Ionization mode":"-","Mass":"88.98","Retention Time":"2.2995186","Score":"23.55","KEGG ID":"","MS1 Composite Spectrum":"(176.9523, 2141.06)(123.9491, 5623.72)(87.9727, 9360.06)(88.9705, 682.32)(89.9697, 6044.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 Cl O","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H37 N S2","Annotations":"[ C38 H37 N S2, overall=43.54, db=0.00, mfg=87.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H37 N S2","Ionization mode":"-","Mass":"571.2384","Retention Time":"1.1101112","Score":"43.54","KEGG ID":"","MS1 Composite Spectrum":"(570.2306, 7222.34)(571.2321, 2979.73)(572.2259, 1328.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H37 N S2","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Lys Trp -1.3388147","Annotations":"Lys Lys Trp [ C23 H36 N6 O4, overall=81.34, db=81.34, METLIN ID=23569 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Trp -1.3388147","Ionization mode":"-","Mass":"460.2798","Retention Time":"1.3388147","Score":"81.34","KEGG ID":"","MS1 Composite Spectrum":"(459.2721, 9381.4)(460.2762, 3063.66)(461.2812, 1243.49)(505.2728, 568.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N6 O4","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Methylsuccinic acid","Annotations":"Methylsuccinic acid [ C5 H8 O4, overall=86.98, db=86.98, Lipid ID=LMFA01170119, CAS ID=498-21-5, KEGG ID=C08645, METLIN ID=3710, HMP ID=HMDB01844 ]","CAS Number":"498-21-5","ChEBI ID":"","Compound Name":"Methylsuccinic acid","Ionization mode":"-","Mass":"132.0421","Retention Time":"1.6078148","Score":"86.98","KEGG ID":"C08645","MS1 Composite Spectrum":"(131.0348, 46772.29)(132.0415, 4227.38)(133.0387, 1016.46)(191.0562, 632.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O4","Frequency":"27","HMP ID":"HMDB01844","LMP ID":"LMFA01170119"},{"Metabolite":"Teniposide","Annotations":"Teniposide [ C32 H32 O13 S, overall=62.31, db=62.31, CAS ID=29767-20-2, KEGG ID=C11153, METLIN ID=44406 ]","CAS Number":"29767-20-2","ChEBI ID":"","Compound Name":"Teniposide","Ionization mode":"-","Mass":"656.1549","Retention Time":"1.1642592","Score":"62.31","KEGG ID":"C11153","MS1 Composite Spectrum":"(655.1476, 5032.55)(656.1521, 1324.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H32 O13 S","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Tetradecyl sulfate","Annotations":"Tetradecyl sulfate [ C14 H30 O4 S, overall=96.47, db=96.47, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ]","CAS Number":"139-88-8","ChEBI ID":"","Compound Name":"Tetradecyl sulfate","Ionization mode":"-","Mass":"294.1853","Retention Time":"0.8254815","Score":"96.47","KEGG ID":"D06882","MS1 Composite Spectrum":"(293.1783, 19430.35)(294.1814, 3146.76)(295.179, 1273.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O4 S","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -1.2115927","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=96.86, db=96.86, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -1.2115927","Ionization mode":"-","Mass":"226.0152","Retention Time":"1.2115927","Score":"96.86","KEGG ID":"C14873","MS1 Composite Spectrum":"(225.0073, 61561.27)(226.0108, 5419.43)(227.0082, 4070.19)(228.0177, 411.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"27","HMP ID":"","LMP ID":""},{"Metabolite":"1235.7848@5.685308","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1235.7848@5.685308","Ionization mode":"-","Mass":"1235.7848","Retention Time":"5.685308","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1270.7643, 614.52)(1234.7784, 5542.87)(1235.779, 1317.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"1439.7452@5.693731","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1439.7452@5.693731","Ionization mode":"-","Mass":"1439.7452","Retention Time":"5.693731","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1474.7216, 741.06)(1438.7406, 2242.64)(1439.7397, 1403.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyethinylestradiol -2.409308","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=72.67, db=72.67, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol -2.409308","Ionization mode":"-","Mass":"312.1757","Retention Time":"2.409308","Score":"72.67","KEGG ID":"","MS1 Composite Spectrum":"(623.3392, 705.32)(311.1683, 75807.7)(312.1716, 15015.05)(313.1672, 3709.38)(314.1695, 493.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"8-tridecynoic acid","Annotations":"8-tridecynoic acid [ C13 H22 O2, overall=61.78, db=61.78, METLIN ID=35255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-tridecynoic acid","Ionization mode":"-","Mass":"210.1614","Retention Time":"1.1728461","Score":"61.78","KEGG ID":"","MS1 Composite Spectrum":"(479.3358, 4745.63)(480.3404, 1720.67)(209.1517, 3023.01)(269.1752, 2157.2)(255.1558, 2849.09)(256.1569, 561.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"963.8358@5.670654","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"963.8358@5.670654","Ionization mode":"-","Mass":"963.8358","Retention Time":"5.670654","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(962.8287, 7469.49)(963.8315, 1481.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H37 Cl N3 O3","Annotations":"[ C24 H37 Cl N3 O3, overall=46.04, db=0.00, mfg=92.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H37 Cl N3 O3","Ionization mode":"-","Mass":"450.2515","Retention Time":"1.3381537","Score":"46.04","KEGG ID":"","MS1 Composite Spectrum":"(485.2263, 684.82)(449.2442, 16871.89)(450.2475, 4451.53)(451.2441, 5200.91)(452.246, 1503.14)(453.2519, 951.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 Cl N3 O3","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H35 N S2 -1.3381155","Annotations":"[ C35 H35 N S2, overall=44.96, db=0.00, mfg=89.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H35 N S2 -1.3381155","Ionization mode":"-","Mass":"533.22","Retention Time":"1.3381155","Score":"44.96","KEGG ID":"","MS1 Composite Spectrum":"(532.2129, 24685.41)(533.216, 10601.01)(534.2176, 4590.22)(592.2329, 1703.36)(593.2361, 743.51)(578.2189, 5934.12)(579.223, 2884.49)(580.2224, 1105.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H35 N S2","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine -2.0961537","Annotations":"Fluvoxamine [ C15 H21 F3 N2 O2, overall=82.26, db=82.26, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ]","CAS Number":"54739-18-3","ChEBI ID":"","Compound Name":"Fluvoxamine -2.0961537","Ionization mode":"-","Mass":"318.1579","Retention Time":"2.0961537","Score":"82.26","KEGG ID":"C07571","MS1 Composite Spectrum":"(353.1269, 49877.86)(354.13, 10574.67)(355.1247, 15832.62)(356.1288, 3699.04)(317.1506, 330945.03)(318.1536, 67457.8)(319.1575, 8197.19)(320.1607, 1076.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 F3 N2 O2","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"lambda Isostearic acid","Annotations":"lambda Isostearic acid [ C18 H36 O2, overall=81.55, db=81.55, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ]","CAS Number":"31478-84-9","ChEBI ID":"","Compound Name":"lambda Isostearic acid","Ionization mode":"-","Mass":"284.2716","Retention Time":"1.0751538","Score":"81.55","KEGG ID":"","MS1 Composite Spectrum":"(283.2641, 7263.05)(284.2679, 1762.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O2","Frequency":"26","HMP ID":"","LMP ID":"LMFA01020093"},{"Metabolite":"Lys Arg Arg","Annotations":"Lys Arg Arg [ C18 H38 N10 O4, overall=67.09, db=67.09, METLIN ID=23439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Arg Arg","Ionization mode":"-","Mass":"458.3049","Retention Time":"1.1101153","Score":"67.09","KEGG ID":"","MS1 Composite Spectrum":"(457.3, 5543.03)(458.3064, 1723.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N10 O4","Frequency":"26","HMP ID":"","LMP ID":""},{"Metabolite":"Tyramine-O-sulfate","Annotations":"Tyramine-O-sulfate [ C8 H11 N O4 S, overall=98.84, db=98.84, 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":"217.0411","Retention Time":"1.5035771","Score":"98.84","KEGG ID":"","MS1 Composite Spectrum":"(433.0736, 4133.75)(216.0341, 380968.0)(217.0368, 37797.88)(218.0315, 19839.51)(219.0336, 1825.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O4 S","Frequency":"26","HMP ID":"HMDB06409","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.8586798","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.58, db=99.58, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.8586798","Ionization mode":"-","Mass":"408.2869","Retention Time":"1.8586798","Score":"99.58","KEGG ID":"","MS1 Composite Spectrum":"(815.5684, 77185.95)(816.5714, 37387.44)(817.5747, 11588.03)(818.5775, 2271.49)(443.2577, 37029.24)(444.2612, 9924.36)(445.256, 13359.89)(446.258, 3329.82)(447.2594, 578.99)(407.28, 189060.11)(408.2834, 48480.88)(409.2861, 8595.56)(410.2878, 730.33)(467.2984, 882.39)(453.2851, 19171.15)(454.2887, 4909.43)(455.2885, 1468.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Dimethyluric acid -2.1017199","Annotations":"1,3-Dimethyluric acid [ C7 H8 N4 O3, overall=97.21, db=97.21, CAS ID=944-73-0, KEGG ID=, METLIN ID=2822, HMP ID=HMDB01857 ]","CAS Number":"944-73-0","ChEBI ID":"","Compound Name":"1,3-Dimethyluric acid -2.1017199","Ionization mode":"-","Mass":"196.0597","Retention Time":"2.1017199","Score":"97.21","KEGG ID":"","MS1 Composite Spectrum":"(231.0313, 2522.99)(195.0525, 77280.18)(196.0561, 7029.57)(197.057, 1461.85)(427.0877, 908.4)(241.0553, 542.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O3","Frequency":"25","HMP ID":"HMDB01857","LMP ID":""},{"Metabolite":"1303.773@5.6929207","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1303.773@5.6929207","Ionization mode":"-","Mass":"1303.773","Retention Time":"5.6929207","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1302.766, 3798.56)(1303.7659, 1180.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-1,2-bis(p-chlorophenyl)ethanol","Annotations":"2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=66.51, db=66.51, KEGG ID=C15427, METLIN ID=70896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-1,2-bis(p-chlorophenyl)ethanol","Ionization mode":"-","Mass":"281.0359","Retention Time":"1.47744","Score":"66.51","KEGG ID":"C15427","MS1 Composite Spectrum":"(561.0637, 47901.25)(562.0668, 14109.59)(563.0629, 6774.13)(564.0651, 1913.99)(280.029, 376033.88)(281.0319, 55405.25)(282.0278, 20515.73)(283.0319, 3139.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 Cl2 N O","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.2371602","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.30, db=99.30, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.2371602","Ionization mode":"-","Mass":"390.2764","Retention Time":"1.2371602","Score":"99.3","KEGG ID":"C11637","MS1 Composite Spectrum":"(779.5466, 10417.41)(780.5486, 5540.54)(781.5589, 4662.47)(782.5638, 2092.03)(425.2455, 21758.15)(426.2483, 5640.09)(427.2429, 7392.97)(428.2467, 2052.67)(389.2693, 79456.65)(390.2729, 21852.96)(391.276, 3895.01)(392.2768, 440.22)(449.2905, 1997.77)(450.2906, 1402.95)(435.2749, 26754.58)(436.2781, 8102.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"34:5(19Z,22Z,25Z,28Z,31Z)","Annotations":"34:5(19Z,22Z,25Z,28Z,31Z) [ C34 H58 O2, overall=50.19, db=50.19, Lipid ID=LMFA01030835, METLIN ID=74371 ]","CAS Number":"","ChEBI ID":"","Compound Name":"34:5(19Z,22Z,25Z,28Z,31Z)","Ionization mode":"-","Mass":"558.4643","Retention Time":"1.08352","Score":"50.19","KEGG ID":"","MS1 Composite Spectrum":"(557.4569, 11630.09)(558.4602, 4520.15)(559.4722, 5036.04)(560.476, 1646.86)(561.4863, 1144.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H58 O2","Frequency":"25","HMP ID":"","LMP ID":"LMFA01030835"},{"Metabolite":"4-Phosphopantothenoylcysteine -1.1638001","Annotations":"4-Phosphopantothenoylcysteine [ C12 H23 N2 O9 P S, overall=67.04, db=67.04, CAS ID=7196-09-0, KEGG ID=C04352, METLIN ID=58022, HMP ID=HMDB01117 ]","CAS Number":"7196-09-0","ChEBI ID":"","Compound Name":"4-Phosphopantothenoylcysteine -1.1638001","Ionization mode":"-","Mass":"402.0853","Retention Time":"1.1638001","Score":"67.04","KEGG ID":"C04352","MS1 Composite Spectrum":"(437.0537, 1263.69)(401.078, 7643.61)(402.0793, 2134.45)(403.0871, 628.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N2 O9 P S","Frequency":"25","HMP ID":"HMDB01117","LMP ID":""},{"Metabolite":"7?-Hydroxy-5?-cholan-24-oic Acid","Annotations":"7?-Hydroxy-5?-cholan-24-oic Acid [ C24 H40 O3, overall=69.50, db=69.50, METLIN ID=42630 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7?-Hydroxy-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"376.297","Retention Time":"1.1748002","Score":"69.5","KEGG ID":"","MS1 Composite Spectrum":"(375.2901, 7549.45)(376.2936, 2292.27)(377.287, 405.76)(435.3081, 760.3)(421.2937, 7662.08)(422.2969, 1994.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O3","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"837.6974@5.7707195","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"837.6974@5.7707195","Ionization mode":"-","Mass":"837.6974","Retention Time":"5.7707195","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(836.6897, 3390.28)(837.6887, 919.14)(838.688, 2088.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"90.9771@2.3279998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"90.9771@2.3279998","Ionization mode":"-","Mass":"90.9771","Retention Time":"2.3279998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(180.9461, 1480.1)(125.9466, 4787.23)(126.9521, 857.72)(127.9444, 1947.16)(226.9493, 930.06)(89.9701, 5894.23)(90.9776, 675.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Aspidinol","Annotations":"Aspidinol [ C12 H16 O4, overall=45.90, db=45.90, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ]","CAS Number":"519-40-4","ChEBI ID":"","Compound Name":"Aspidinol","Ionization mode":"-","Mass":"284.1258","Retention Time":"1.4776399","Score":"45.9","KEGG ID":"C10673","MS1 Composite Spectrum":"(283.1187, 14771.8)(284.1221, 3165.49)(285.1137, 3856.66)(286.1178, 774.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O4","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H10 O2 S3","Annotations":"[ C13 H10 O2 S3, overall=41.68, db=0.00, mfg=83.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H10 O2 S3","Ionization mode":"-","Mass":"293.9839","Retention Time":"2.2065997","Score":"41.68","KEGG ID":"","MS1 Composite Spectrum":"(328.9559, 620.25)(292.9768, 6731.43)(293.9813, 1068.34)(294.977, 1370.6)(338.9811, 1327.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 O2 S3","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H22 O4 -1.1250399","Annotations":"[ C13 H22 O4, overall=44.06, db=0.00, mfg=88.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H22 O4 -1.1250399","Ionization mode":"-","Mass":"242.1516","Retention Time":"1.1250399","Score":"44.06","KEGG ID":"","MS1 Composite Spectrum":"(529.2961, 1230.08)(241.1444, 21893.79)(242.1482, 1922.33)(243.1565, 645.38)(301.1656, 780.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O4","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H3 N O2 S2","Annotations":"[ C15 H3 N O2 S2, overall=43.25, db=0.00, mfg=86.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H3 N O2 S2","Ionization mode":"-","Mass":"292.9613","Retention Time":"1.9839599","Score":"43.25","KEGG ID":"","MS1 Composite Spectrum":"(291.9541, 2506.69)(292.9566, 943.1)(351.9753, 6693.9)(352.9771, 1862.81)(353.9744, 826.93)(337.9595, 21376.51)(338.9616, 4797.29)(339.961, 1515.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H3 N O2 S2","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H6 N2 O18 S2 -5.703","Annotations":"[ C17 H6 N2 O18 S2, overall=37.54, db=0.00, mfg=75.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H6 N2 O18 S2 -5.703","Ionization mode":"-","Mass":"589.9043","Retention Time":"5.703","Score":"37.54","KEGG ID":"","MS1 Composite Spectrum":"(1178.7894, 1461.91)(588.8972, 22334.93)(589.9006, 2619.61)(590.9028, 1142.24)(1214.7885, 1040.29)(1215.79, 811.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H6 N2 O18 S2","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H8 N S3","Annotations":"[ C23 H8 N S3, overall=39.22, db=0.00, mfg=78.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H8 N S3","Ionization mode":"-","Mass":"393.9807","Retention Time":"2.26656","Score":"39.22","KEGG ID":"","MS1 Composite Spectrum":"(392.9733, 3200.86)(393.9773, 1070.65)(394.9759, 841.9)(438.9745, 767.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H8 N S3","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H11 Cl N O4","Annotations":"[ C32 H11 Cl N O4, overall=35.23, db=0.00, mfg=70.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H11 Cl N O4","Ionization mode":"-","Mass":"508.0385","Retention Time":"1.1089602","Score":"35.23","KEGG ID":"","MS1 Composite Spectrum":"(507.0317, 5955.38)(508.0318, 2818.88)(509.0279, 2647.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H11 Cl N O4","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 O7 S","Annotations":"[ C6 H2 O7 S, overall=38.50, db=0.00, mfg=77.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 O7 S","Ionization mode":"-","Mass":"217.9519","Retention Time":"1.84092","Score":"38.5","KEGG ID":"","MS1 Composite Spectrum":"(434.8918, 825.11)(216.946, 219510.2)(217.947, 29887.64)(218.9478, 8440.31)(219.9528, 519.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 O7 S","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H8 Cl O3 S","Annotations":"[ C6 H8 Cl O3 S, overall=23.57, db=0.00, mfg=47.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H8 Cl O3 S","Ionization mode":"-","Mass":"194.9868","Retention Time":"2.2198403","Score":"23.57","KEGG ID":"","MS1 Composite Spectrum":"(193.9789, 6890.56)(194.982, 881.59)(195.976, 6863.26)(196.9779, 726.18)(424.9455, 2035.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 Cl O3 S","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"HC Yellow No. 4","Annotations":"HC Yellow No. 4 [ C10 H14 N2 O5, overall=98.85, db=98.85, 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":"242.0904","Retention Time":"1.5755599","Score":"98.85","KEGG ID":"C19431","MS1 Composite Spectrum":"(277.0596, 31213.3)(278.0632, 3975.34)(279.0574, 11248.18)(280.0624, 1090.24)(241.0832, 49151.89)(242.0867, 6210.63)(243.0868, 1275.81)(287.0886, 30250.87)(288.0916, 3949.48)(289.0938, 979.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O5","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -2.40952","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=69.88, db=69.88, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -2.40952","Ionization mode":"-","Mass":"326.1916","Retention Time":"2.40952","Score":"69.88","KEGG ID":"C15146","MS1 Composite Spectrum":"(651.3747, 851.47)(325.1842, 90842.94)(326.1875, 18642.87)(327.1845, 5297.7)(328.1814, 1033.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Sucralose","Annotations":"Sucralose [ C12 H19 Cl3 O8, overall=99.18, db=99.18, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ]","CAS Number":"56038-13-2","ChEBI ID":"","Compound Name":"Sucralose","Ionization mode":"-","Mass":"396.0143","Retention Time":"1.42672","Score":"99.18","KEGG ID":"C12285","MS1 Composite Spectrum":"(791.0208, 5657.69)(792.0266, 1840.74)(793.0192, 11593.86)(794.0224, 3447.64)(795.0167, 10060.82)(796.0202, 2728.06)(797.0139, 4375.92)(798.0144, 1192.98)(799.0105, 1911.32)(430.9838, 244767.39)(431.987, 32419.75)(432.9811, 314123.1)(433.9843, 40499.8)(434.9783, 148234.52)(435.9817, 20967.57)(436.9757, 30369.45)(437.9793, 4803.93)(438.9732, 2914.49)(395.0069, 79776.38)(396.0104, 10126.16)(397.0043, 76024.52)(398.0078, 10163.23)(399.0017, 25125.01)(400.005, 3437.57)(401.0014, 2918.72)(455.0279, 1720.96)(441.0123, 135922.81)(442.0158, 20333.31)(443.0097, 128191.47)(444.0128, 19734.22)(445.0071, 41873.66)(446.0101, 6693.23)(447.0056, 5089.92)(448.0076, 811.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 Cl3 O8","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"Talampicillin","Annotations":"Talampicillin [ C24 H23 N3 O6 S, overall=56.03, db=56.03, CAS ID=47747-56-8, KEGG ID=C11751, METLIN ID=610 ]","CAS Number":"47747-56-8","ChEBI ID":"","Compound Name":"Talampicillin","Ionization mode":"-","Mass":"527.1401","Retention Time":"0.97516","Score":"56.03","KEGG ID":"C11751","MS1 Composite Spectrum":"(526.1324, 4935.28)(527.1356, 1674.2)(528.139, 937.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H23 N3 O6 S","Frequency":"25","HMP ID":"","LMP ID":""},{"Metabolite":"1371.7596@5.6913333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1371.7596@5.6913333","Ionization mode":"-","Mass":"1371.7596","Retention Time":"5.6913333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1370.7511, 3103.83)(1371.7523, 1078.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"24","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=82.79, db=82.79, METLIN ID=42956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid","Ionization mode":"-","Mass":"388.261","Retention Time":"1.1827084","Score":"82.79","KEGG ID":"","MS1 Composite Spectrum":"(775.5158, 23966.75)(776.5188, 12360.36)(777.5219, 4738.78)(778.533, 780.3)(423.2305, 3060.59)(387.2538, 121921.07)(388.2572, 32444.32)(447.276, 859.07)(433.259, 31934.5)(434.2616, 8978.81)(435.2709, 3359.9)(436.2759, 382.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O4","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"827.8596@5.7113338","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"827.8596@5.7113338","Ionization mode":"-","Mass":"827.8596","Retention Time":"5.7113338","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1654.7021, 1490.26)(826.853, 6370.38)(827.8548, 988.32)(1690.6869, 639.45)(1691.7102, 556.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=99.73, db=99.73, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid","Ionization mode":"-","Mass":"346.2353","Retention Time":"1.3806666","Score":"99.73","KEGG ID":"","MS1 Composite Spectrum":"(345.228, 163830.38)(346.2315, 32101.46)(347.2342, 5001.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"24","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"C11 H14 N7","Annotations":"[ C11 H14 N7, overall=43.02, db=0.00, mfg=86.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H14 N7","Ionization mode":"-","Mass":"244.1312","Retention Time":"1.3452083","Score":"43.02","KEGG ID":"","MS1 Composite Spectrum":"(243.1237, 11810.12)(244.1269, 1832.14)(523.2312, 534.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N7","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H20 O5","Annotations":"[ C12 H20 O5, overall=49.84, db=0.00, mfg=99.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H20 O5","Ionization mode":"-","Mass":"244.1311","Retention Time":"1.6540416","Score":"49.84","KEGG ID":"","MS1 Composite Spectrum":"(487.2587, 2887.85)(488.2613, 1419.66)(547.2775, 1418.34)(279.1024, 1820.69)(243.124, 145543.4)(244.1272, 18818.81)(245.1301, 2694.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O5","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O4 -1.9544584","Annotations":"[ C17 H24 N2 O4, overall=49.70, db=0.00, mfg=99.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O4 -1.9544584","Ionization mode":"-","Mass":"320.1734","Retention Time":"1.9544584","Score":"49.7","KEGG ID":"","MS1 Composite Spectrum":"(355.1454, 2933.43)(356.1531, 795.72)(357.1419, 1329.05)(319.166, 76204.44)(320.1696, 15290.62)(321.1727, 2174.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O4","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H6 N2 O18 S2","Annotations":"[ C17 H6 N2 O18 S2, overall=38.76, db=0.00, mfg=77.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H6 N2 O18 S2","Ionization mode":"-","Mass":"589.9043","Retention Time":"5.6579576","Score":"38.76","KEGG ID":"","MS1 Composite Spectrum":"(1178.7893, 1162.24)(588.8975, 22141.1)(589.9012, 2922.51)(590.9011, 979.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H6 N2 O18 S2","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H4 O3 S5","Annotations":"[ C18 H4 O3 S5, overall=31.72, db=0.00, mfg=63.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H4 O3 S5","Ionization mode":"-","Mass":"427.8757","Retention Time":"6.066917","Score":"31.72","KEGG ID":"","MS1 Composite Spectrum":"(426.8675, 2458.61)(427.8681, 1033.03)(428.8648, 754.49)(472.8794, 737.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H4 O3 S5","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H6 N O2 S3","Annotations":"[ C21 H6 N O2 S3, overall=40.56, db=0.00, mfg=81.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H6 N O2 S3","Ionization mode":"-","Mass":"399.9558","Retention Time":"2.3269584","Score":"40.56","KEGG ID":"","MS1 Composite Spectrum":"(398.9483, 2935.41)(399.95, 1013.39)(400.9458, 772.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H6 N O2 S3","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H2 N2 O20 S -5.702","Annotations":"[ C23 H2 N2 O20 S, overall=39.05, db=0.00, mfg=78.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H2 N2 O20 S -5.702","Ionization mode":"-","Mass":"657.892","Retention Time":"5.702","Score":"39.05","KEGG ID":"","MS1 Composite Spectrum":"(1314.767, 1408.27)(656.8847, 16276.35)(657.8881, 2221.75)(658.8887, 898.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H2 N2 O20 S","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H25 Cl N7 O","Annotations":"[ C23 H25 Cl N7 O, overall=47.53, db=0.00, mfg=95.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H25 Cl N7 O","Ionization mode":"-","Mass":"450.1808","Retention Time":"1.11725","Score":"47.53","KEGG ID":"","MS1 Composite Spectrum":"(945.3601, 743.44)(449.1733, 5934.82)(450.1761, 1905.19)(451.1717, 2469.68)(452.1729, 458.96)(509.1984, 2020.92)(510.2023, 1001.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H25 Cl N7 O","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 Cl O","Annotations":"[ C3 H2 Cl O, overall=22.33, db=0.00, mfg=44.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 Cl O","Ionization mode":"-","Mass":"88.98","Retention Time":"2.1784167","Score":"22.33","KEGG ID":"","MS1 Composite Spectrum":"(176.9535, 1451.77)(123.9495, 4578.4)(87.9726, 9364.42)(88.9692, 521.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 Cl O","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 N3 O6 S4","Annotations":"[ C8 H2 N3 O6 S4, overall=31.06, db=0.00, mfg=62.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 N3 O6 S4","Ionization mode":"-","Mass":"363.8826","Retention Time":"6.067459","Score":"31.06","KEGG ID":"","MS1 Composite Spectrum":"(362.8752, 13823.84)(363.8767, 4118.67)(364.8821, 1902.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 N3 O6 S4","Frequency":"24","HMP ID":"","LMP ID":""},{"Metabolite":"Hydrocortisone butyrate propionate","Annotations":"Hydrocortisone butyrate propionate [ C28 H40 O7, overall=78.59, db=78.59, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydrocortisone butyrate propionate","Ionization mode":"-","Mass":"488.2787","Retention Time":"1.3387083","Score":"78.59","KEGG ID":"C13358","MS1 Composite Spectrum":"(487.2724, 11933.68)(488.2755, 4000.14)(489.2821, 1382.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O7","Frequency":"24","HMP ID":"","LMP ID":"LMST02030128"},{"Metabolite":"Imidazoleacetic acid","Annotations":"Imidazoleacetic acid [ C5 H6 N2 O2, overall=93.15, db=93.15, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ]","CAS Number":"645-65-8","ChEBI ID":"","Compound Name":"Imidazoleacetic acid","Ionization mode":"-","Mass":"126.043","Retention Time":"2.1584582","Score":"93.15","KEGG ID":"C02835","MS1 Composite Spectrum":"(251.0799, 933.67)(297.0837, 841.65)(125.0358, 36716.32)(126.0394, 2395.5)(127.0406, 1642.82)(287.0545, 4393.1)(288.0682, 1128.27)(289.0523, 962.96)(171.0403, 564.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"24","HMP ID":"HMDB02024","LMP ID":""},{"Metabolite":"Minabeolide-8","Annotations":"Minabeolide-8 [ C29 H42 O5, overall=51.97, db=51.97, Lipid ID=LMST01160009, METLIN ID=84276 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Minabeolide-8","Ionization mode":"-","Mass":"470.3037","Retention Time":"1.1120833","Score":"51.97","KEGG ID":"","MS1 Composite Spectrum":"(505.2815, 1836.83)(469.2975, 3467.63)(470.3025, 1014.53)(471.3091, 811.75)(515.302, 1647.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H42 O5","Frequency":"24","HMP ID":"","LMP ID":"LMST01160009"},{"Metabolite":"(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan","Annotations":"(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan [ C18 H20 O5, overall=98.01, db=98.01, Lipid ID=LMPK12020279, METLIN ID=47495 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan","Ionization mode":"-","Mass":"316.131","Retention Time":"1.3179566","Score":"98.01","KEGG ID":"","MS1 Composite Spectrum":"(351.0981, 1837.71)(315.1237, 34381.33)(316.1272, 7660.93)(317.1305, 1602.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5","Frequency":"23","HMP ID":"","LMP ID":"LMPK12020279"},{"Metabolite":"11,12-dihydroxy stearic acid","Annotations":"11,12-dihydroxy stearic acid [ C18 H36 O4, overall=97.52, db=97.52, Lipid ID=LMFA01050093, METLIN ID=35470 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11,12-dihydroxy stearic acid","Ionization mode":"-","Mass":"316.2608","Retention Time":"1.1752174","Score":"97.52","KEGG ID":"","MS1 Composite Spectrum":"(351.2287, 1414.43)(315.2534, 19242.48)(316.2567, 3857.97)(317.259, 812.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O4","Frequency":"23","HMP ID":"","LMP ID":"LMFA01050093"},{"Metabolite":"1405.7542@5.6908693","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1405.7542@5.6908693","Ionization mode":"-","Mass":"1405.7542","Retention Time":"5.6908693","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1404.7455, 5659.87)(1405.7516, 2057.56)(1406.7466, 1234.17)(1450.7395, 1384.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"9,12-dioxo-dodecanoic acid -1.4482608","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=85.71, db=85.71, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid -1.4482608","Ionization mode":"-","Mass":"228.1361","Retention Time":"1.4482608","Score":"85.71","KEGG ID":"","MS1 Composite Spectrum":"(455.2635, 1176.75)(227.1289, 16476.14)(228.1329, 2421.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"23","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"C18 H2 O19 -5.6548696","Annotations":"[ C18 H2 O19, overall=37.08, db=0.00, mfg=74.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H2 O19 -5.6548696","Ionization mode":"-","Mass":"521.917","Retention Time":"5.6548696","Score":"37.08","KEGG ID":"","MS1 Composite Spectrum":"(1042.816, 1164.3)(520.9095, 19674.82)(521.9141, 2045.2)(522.9146, 1018.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H2 O19","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H3 S3","Annotations":"[ C5 H3 S3, overall=37.71, db=0.00, mfg=75.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H3 S3","Ionization mode":"-","Mass":"158.9387","Retention Time":"6.0670443","Score":"37.71","KEGG ID":"","MS1 Composite Spectrum":"(376.8912, 3776.31)(377.8926, 874.57)(378.8896, 889.08)(362.8752, 13528.51)(363.877, 4242.97)(364.8802, 1196.11)(157.9319, 3673.65)(158.9381, 1099.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H3 S3","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H15 N2 O7","Annotations":"[ C7 H15 N2 O7, overall=41.94, db=0.00, mfg=83.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H15 N2 O7","Ionization mode":"-","Mass":"239.0868","Retention Time":"5.826609","Score":"41.94","KEGG ID":"","MS1 Composite Spectrum":"(238.0796, 11008.95)(239.0838, 793.86)(240.0868, 773.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H15 N2 O7","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorobenside","Annotations":"Chlorobenside [ C13 H10 Cl2 S, overall=40.36, db=40.36, CAS ID=103-17-3, KEGG ID=C14584, METLIN ID=70179 ]","CAS Number":"103-17-3","ChEBI ID":"","Compound Name":"Chlorobenside","Ionization mode":"-","Mass":"267.9873","Retention Time":"2.1926086","Score":"40.36","KEGG ID":"C14584","MS1 Composite Spectrum":"(266.9794, 8509.08)(267.9796, 1244.31)(268.9713, 1045.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Cl2 S","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=87.69, db=87.69, 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":"1.1447827","Score":"87.69","KEGG ID":"C08493","MS1 Composite Spectrum":"(144.0455, 27095.98)(145.0489, 2627.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Populin","Annotations":"Populin [ C20 H22 O8, overall=97.14, db=97.14, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ]","CAS Number":"99-17-2","ChEBI ID":"","Compound Name":"Populin","Ionization mode":"-","Mass":"390.131","Retention Time":"1.3932608","Score":"97.14","KEGG ID":"C10823","MS1 Composite Spectrum":"(389.1237, 24139.96)(390.1272, 6023.77)(391.1293, 1433.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Risperidone","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=93.69, db=93.69, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone","Ionization mode":"-","Mass":"470.2331","Retention Time":"1.0121304","Score":"93.69","KEGG ID":"C07238","MS1 Composite Spectrum":"(939.4603, 73323.31)(940.4634, 38660.56)(941.4707, 37176.36)(469.2265, 128785.27)(470.2296, 34282.42)(471.2295, 9562.44)(472.2312, 2009.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"23","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Succinic acid","Annotations":"Succinic acid [ C4 H6 O4, overall=89.08, db=89.08, Lipid ID=LMFA01170043, CAS ID=110-15-6, KEGG ID=C00042, METLIN ID=114, HMP ID=HMDB00254 ]","CAS Number":"110-15-6","ChEBI ID":"","Compound Name":"Succinic acid","Ionization mode":"-","Mass":"118.0266","Retention Time":"1.8394783","Score":"89.08","KEGG ID":"C00042","MS1 Composite Spectrum":"(281.055, 1425.55)(117.0206, 1111922.5)(118.0241, 51049.43)(119.0312, 10776.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4","Frequency":"23","HMP ID":"HMDB00254","LMP ID":"LMFA01170043"},{"Metabolite":"Thr Met Thr","Annotations":"Thr Met Thr [ C13 H25 N3 O6 S, overall=72.16, db=72.16, METLIN ID=22912 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Met Thr","Ionization mode":"-","Mass":"411.169","Retention Time":"0.96013033","Score":"72.16","KEGG ID":"","MS1 Composite Spectrum":"(410.162, 2995.12)(411.1655, 687.42)(412.1595, 581.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O6 S","Frequency":"23","HMP ID":"","LMP ID":""},{"Metabolite":"Velloquercetin","Annotations":"Velloquercetin [ C20 H16 O7, overall=88.90, db=88.90, Lipid ID=LMPK12112283, KEGG ID=C10194, METLIN ID=50699 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Velloquercetin","Ionization mode":"-","Mass":"368.0887","Retention Time":"6.058043","Score":"88.9","KEGG ID":"C10194","MS1 Composite Spectrum":"(367.0816, 35187.06)(368.0848, 6112.51)(369.0856, 2435.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O7","Frequency":"23","HMP ID":"","LMP ID":"LMPK12112283"},{"Metabolite":"Xanthosine","Annotations":"Xanthosine [ C10 H12 N4 O6, overall=72.65, db=72.65, 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":"284.0765","Retention Time":"2.3473046","Score":"72.65","KEGG ID":"C01762","MS1 Composite Spectrum":"(319.0465, 3321.95)(283.0686, 10133.18)(284.0704, 1694.62)(285.0692, 1238.68)(329.0705, 917.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O6","Frequency":"23","HMP ID":"HMDB00299","LMP ID":""},{"Metabolite":"1,3-Dimethyluric acid","Annotations":"1,3-Dimethyluric acid [ C7 H8 N4 O3, overall=98.27, db=98.27, CAS ID=944-73-0, KEGG ID=, METLIN ID=2822, HMP ID=HMDB01857 ]","CAS Number":"944-73-0","ChEBI ID":"","Compound Name":"1,3-Dimethyluric acid","Ionization mode":"-","Mass":"196.0597","Retention Time":"1.9722729","Score":"98.27","KEGG ID":"","MS1 Composite Spectrum":"(391.1116, 10242.95)(392.1156, 1980.99)(231.0325, 1179.37)(195.0526, 179607.6)(196.0555, 14184.18)(197.0635, 1504.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O3","Frequency":"22","HMP ID":"HMDB01857","LMP ID":""},{"Metabolite":"1167.7974@5.676455","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1167.7974@5.676455","Ionization mode":"-","Mass":"1167.7974","Retention Time":"5.676455","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1202.7706, 733.13)(1166.7885, 5779.19)(1167.7914, 1815.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"1239.7786@0.99886376","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1239.7786@0.99886376","Ionization mode":"-","Mass":"1239.7786","Retention Time":"0.99886376","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1238.771, 3539.37)(1239.7737, 2808.27)(1240.7755, 1355.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"1426.0455@2.229682","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.0455@2.229682","Ionization mode":"-","Mass":"1426.0455","Retention Time":"2.229682","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.032, 1421.39)(1426.0321, 1560.31)(1427.0319, 1730.3)(1428.0311, 1519.69)(1429.0293, 1066.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"1427.0432@2.264818","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1427.0432@2.264818","Ionization mode":"-","Mass":"1427.0432","Retention Time":"2.264818","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1426.039, 1546.6)(1427.039, 1655.48)(1428.0365, 1085.24)(1429.042, 485.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"1473.7402@5.692137","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1473.7402@5.692137","Ionization mode":"-","Mass":"1473.7402","Retention Time":"5.692137","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1472.7327, 5121.88)(1473.7358, 1786.28)(1518.7263, 1920.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"1541.7253@5.6926823","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1541.7253@5.6926823","Ionization mode":"-","Mass":"1541.7253","Retention Time":"5.6926823","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1540.7218, 3226.37)(1541.7224, 914.06)(1542.7264, 572.44)(1586.7164, 1459.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4435909","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=98.03, db=98.03, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4435909","Ionization mode":"-","Mass":"406.2713","Retention Time":"1.4435909","Score":"98.03","KEGG ID":"","MS1 Composite Spectrum":"(811.5362, 2484.22)(812.5387, 1226.81)(441.2408, 9869.78)(442.2443, 2987.83)(443.2399, 3575.87)(405.2641, 70216.97)(406.2672, 19865.93)(407.2696, 3674.51)(465.2846, 989.8)(466.2917, 557.0)(451.2698, 8446.5)(452.2731, 2682.01)(453.2808, 1484.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=97.96, db=97.96, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate","Ionization mode":"-","Mass":"370.181","Retention Time":"0.9332726","Score":"97.96","KEGG ID":"","MS1 Composite Spectrum":"(369.1738, 56299.18)(370.1769, 12887.2)(371.1748, 3567.13)(429.1944, 1651.3)(430.2042, 787.24)(415.1787, 2194.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"22","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"963.8355@5.709045","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"963.8355@5.709045","Ionization mode":"-","Mass":"963.8355","Retention Time":"5.709045","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(962.8277, 7429.2)(963.8335, 1265.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=85.23, db=85.23, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid","Ionization mode":"-","Mass":"330.2402","Retention Time":"1.3171362","Score":"85.23","KEGG ID":"","MS1 Composite Spectrum":"(365.2077, 1877.39)(366.2082, 708.35)(367.216, 1394.1)(329.2333, 27675.38)(330.237, 5384.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H20 Cl3 N O11","Annotations":"[ C12 H20 Cl3 N O11, overall=49.83, db=0.00, mfg=99.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H20 Cl3 N O11","Ionization mode":"-","Mass":"459.01","Retention Time":"1.4262271","Score":"49.83","KEGG ID":"","MS1 Composite Spectrum":"(458.0026, 127234.52)(459.006, 17707.23)(460.0, 122771.3)(461.0027, 17632.17)(461.9975, 40734.04)(463.0005, 6342.76)(463.9989, 4953.02)(504.0082, 2966.92)(505.0175, 1236.49)(506.0149, 1882.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 Cl3 N O11","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H4 N4 S3","Annotations":"[ C12 H4 N4 S3, overall=38.03, db=0.00, mfg=76.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H4 N4 S3","Ionization mode":"-","Mass":"299.9589","Retention Time":"2.2543638","Score":"38.03","KEGG ID":"","MS1 Composite Spectrum":"(598.9164, 958.78)(298.9518, 3061.45)(299.9533, 824.12)(300.9495, 849.26)(344.9569, 887.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H4 N4 S3","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H2 N O S2","Annotations":"[ C13 H2 N O S2, overall=45.06, db=0.00, mfg=90.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H2 N O S2","Ionization mode":"-","Mass":"251.9588","Retention Time":"1.9841819","Score":"45.06","KEGG ID":"","MS1 Composite Spectrum":"(250.9515, 5308.13)(251.9526, 963.14)(252.9479, 725.74)(296.9568, 1464.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H2 N O S2","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H27 Cl O3","Annotations":"[ C24 H27 Cl O3, overall=38.12, db=0.00, mfg=76.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H27 Cl O3","Ionization mode":"-","Mass":"398.1657","Retention Time":"2.090682","Score":"38.12","KEGG ID":"","MS1 Composite Spectrum":"(397.1569, 3785.53)(398.161, 1350.47)(399.1544, 1928.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H27 Cl O3","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H43 N O2 S3","Annotations":"[ C39 H43 N O2 S3, overall=45.81, db=0.00, mfg=91.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H43 N O2 S3","Ionization mode":"-","Mass":"653.2449","Retention Time":"0.83454555","Score":"45.81","KEGG ID":"","MS1 Composite Spectrum":"(652.2372, 12274.25)(653.2395, 5795.45)(654.2433, 2970.47)(655.2511, 694.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H43 N O2 S3","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H11 Cl N2 O","Annotations":"[ C41 H11 Cl N2 O, overall=32.94, db=0.00, mfg=65.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H11 Cl N2 O","Ionization mode":"-","Mass":"582.0563","Retention Time":"1.1048181","Score":"32.94","KEGG ID":"","MS1 Composite Spectrum":"(581.049, 2985.68)(582.0502, 1788.62)(583.0447, 1761.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H11 Cl N2 O","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H5 Cl S","Annotations":"[ C6 H5 Cl S, overall=45.74, db=0.00, mfg=91.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H5 Cl S","Ionization mode":"-","Mass":"143.9799","Retention Time":"2.1874545","Score":"45.74","KEGG ID":"","MS1 Composite Spectrum":"(286.9547, 682.55)(178.9493, 1956.89)(142.9726, 13065.01)(143.9721, 664.05)(144.9698, 4459.95)(145.9726, 0.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 Cl S","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H8 O5 S","Annotations":"[ C6 H8 O5 S, overall=48.04, db=0.00, mfg=96.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H8 O5 S","Ionization mode":"-","Mass":"192.0093","Retention Time":"1.4323636","Score":"48.04","KEGG ID":"","MS1 Composite Spectrum":"(191.002, 42098.13)(192.0054, 3118.57)(193.0034, 2449.93)(251.0229, 675.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O5 S","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H3 N S","Annotations":"[ C7 H3 N S, overall=36.54, db=0.00, mfg=73.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H3 N S","Ionization mode":"-","Mass":"132.9977","Retention Time":"0.7085001","Score":"36.54","KEGG ID":"","MS1 Composite Spectrum":"(131.9904, 22163.79)(132.9946, 1769.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H3 N S","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -1.1172273","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=98.51, db=98.51, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -1.1172273","Ionization mode":"-","Mass":"472.249","Retention Time":"1.1172273","Score":"98.51","KEGG ID":"","MS1 Composite Spectrum":"(943.4916, 131783.69)(944.4947, 71346.69)(945.495, 32305.63)(946.4959, 10261.34)(947.4959, 2575.36)(948.4949, 860.77)(471.2416, 1082596.6)(472.2452, 291580.7)(473.2441, 87463.71)(474.2451, 14708.93)(475.2463, 2758.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"22","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Dimethyl suberate","Annotations":"Dimethyl suberate [ C10 H18 O4, overall=98.19, db=98.19, CAS ID=1732-09-8, KEGG ID=C17803, METLIN ID=71908 ]","CAS Number":"1732-09-8","ChEBI ID":"","Compound Name":"Dimethyl suberate","Ionization mode":"-","Mass":"202.1206","Retention Time":"1.2291363","Score":"98.19","KEGG ID":"C17803","MS1 Composite Spectrum":"(201.1134, 20628.09)(202.1166, 2322.78)(203.1171, 690.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O4","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"His Met Phe","Annotations":"His Met Phe [ C20 H27 N5 O4 S, overall=77.88, db=77.88, METLIN ID=23590 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Met Phe","Ionization mode":"-","Mass":"433.181","Retention Time":"7.341409","Score":"77.88","KEGG ID":"","MS1 Composite Spectrum":"(468.1507, 8258.14)(469.1537, 2145.25)(470.1483, 3719.51)(471.1515, 640.62)(432.1738, 3930.33)(433.176, 1082.1)(434.1708, 636.78)(478.1793, 2500.77)(479.1828, 967.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H27 N5 O4 S","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl-M","Annotations":"Metalaxyl-M [ C15 H21 N O4, overall=81.06, db=81.06, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ]","CAS Number":"70630-17-0","ChEBI ID":"","Compound Name":"Metalaxyl-M","Ionization mode":"-","Mass":"339.1684","Retention Time":"1.0097274","Score":"81.06","KEGG ID":"C18626","MS1 Composite Spectrum":"(338.1607, 13419.72)(339.1644, 3092.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"Rishitin -1.1070454","Annotations":"Rishitin [ C14 H22 O2, overall=79.46, db=79.46, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ]","CAS Number":"18178-54-6","ChEBI ID":"","Compound Name":"Rishitin -1.1070454","Ionization mode":"-","Mass":"222.1615","Retention Time":"1.1070454","Score":"79.46","KEGG ID":"C09715","MS1 Composite Spectrum":"(221.1548, 6043.93)(222.1585, 1275.03)(281.1741, 810.94)(267.1584, 1107.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O2","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"Thonningianin B -1.1073637","Annotations":"Thonningianin B [ C35 H30 O17, overall=51.22, db=51.22, Lipid ID=LMPK12120466, METLIN ID=52269 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thonningianin B -1.1073637","Ionization mode":"-","Mass":"768.1487","Retention Time":"1.1073637","Score":"51.22","KEGG ID":"","MS1 Composite Spectrum":"(767.1416, 2222.33)(768.1459, 2130.41)(769.1481, 889.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H30 O17","Frequency":"22","HMP ID":"","LMP ID":"LMPK12120466"},{"Metabolite":"Zingerone -1.1661363","Annotations":"Zingerone [ C11 H14 O3, overall=98.67, db=98.67, CAS ID=122-48-5, KEGG ID=C17497, METLIN ID=71737 ]","CAS Number":"122-48-5","ChEBI ID":"","Compound Name":"Zingerone -1.1661363","Ionization mode":"-","Mass":"194.0944","Retention Time":"1.1661363","Score":"98.67","KEGG ID":"C17497","MS1 Composite Spectrum":"(193.0868, 95530.84)(194.09, 13316.75)(195.0925, 1641.22)(239.0927, 569.02)(423.1594, 847.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O3","Frequency":"22","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=79.78, db=79.78, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin","Ionization mode":"-","Mass":"386.1756","Retention Time":"0.95433325","Score":"79.78","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1685, 20023.72)(386.1719, 4704.79)(387.1742, 1385.01)(445.1891, 6541.91)(446.1924, 1851.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6732858","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.85, db=99.85, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6732858","Ionization mode":"-","Mass":"408.2875","Retention Time":"1.6732858","Score":"99.85","KEGG ID":"","MS1 Composite Spectrum":"(815.5677, 117541.09)(816.5709, 62122.33)(817.5737, 20132.81)(818.5767, 4287.93)(819.5784, 551.66)(443.2566, 109341.86)(444.2599, 29025.74)(445.2549, 35137.6)(446.2575, 10453.71)(447.2599, 1679.49)(407.2803, 601013.25)(408.2834, 158575.89)(409.2861, 27005.78)(410.289, 3362.21)(467.2985, 962.56)(453.2853, 34406.36)(454.2883, 9992.99)(455.289, 2559.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"1319.7758@5.695619","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1319.7758@5.695619","Ionization mode":"-","Mass":"1319.7758","Retention Time":"5.695619","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1318.7653, 2364.73)(1319.7655, 1117.66)(1364.7645, 1553.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"1398.5402@2.2760477","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1398.5402@2.2760477","Ionization mode":"-","Mass":"1398.5402","Retention Time":"2.2760477","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1397.5377, 1138.36)(1398.5308, 1190.19)(1399.5311, 1793.27)(1400.5323, 1662.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"1609.7155@5.6930475","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1609.7155@5.6930475","Ionization mode":"-","Mass":"1609.7155","Retention Time":"5.6930475","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1608.7079, 4105.83)(1609.7091, 1779.71)(1654.7042, 1187.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"1677.703@5.6930957","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1677.703@5.6930957","Ionization mode":"-","Mass":"1677.703","Retention Time":"5.6930957","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1676.694, 3468.89)(1677.6987, 1708.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=98.30, db=98.30, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone","Ionization mode":"-","Mass":"161.0478","Retention Time":"1.6019523","Score":"98.3","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.0405, 12137.09)(161.0442, 1815.91)(206.0464, 429110.75)(207.0491, 50310.28)(208.0515, 6384.19)(209.0519, 457.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"21","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=99.74, db=99.74, 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":"163.0633","Retention Time":"1.6017141","Score":"99.74","KEGG ID":"C19567","MS1 Composite Spectrum":"(162.0561, 139584.89)(163.0592, 15509.15)(164.0612, 1445.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"793.8675@5.66562","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"793.8675@5.66562","Ionization mode":"-","Mass":"793.8675","Retention Time":"5.66562","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1586.7166, 1060.39)(1587.7124, 754.06)(792.8595, 13431.19)(793.8647, 1540.58)(794.8595, 981.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid -1.2636191","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=98.48, db=98.48, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -1.2636191","Ionization mode":"-","Mass":"488.2443","Retention Time":"1.2636191","Score":"98.48","KEGG ID":"","MS1 Composite Spectrum":"(487.2368, 32151.31)(488.2397, 8638.17)(489.2378, 3057.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"21","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"929.8416@5.6692376","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"929.8416@5.6692376","Ionization mode":"-","Mass":"929.8416","Retention Time":"5.6692376","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(928.835, 10758.41)(929.8389, 1623.58)(930.8289, 732.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Cys -6.03619","Annotations":"Asp Cys [ C7 H12 N2 O5 S, overall=98.88, db=98.88, METLIN ID=23954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Cys -6.03619","Ionization mode":"-","Mass":"236.0469","Retention Time":"6.03619","Score":"98.88","KEGG ID":"","MS1 Composite Spectrum":"(235.0397, 39780.38)(236.0426, 3927.04)(237.0385, 2228.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5 S","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H10 O25 S3","Annotations":"[ C24 H10 O25 S3, overall=35.70, db=0.00, mfg=71.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H10 O25 S3","Ionization mode":"-","Mass":"793.8668","Retention Time":"5.7045236","Score":"35.7","KEGG ID":"","MS1 Composite Spectrum":"(1586.7151, 1682.57)(1632.7174, 703.04)(792.8598, 13180.85)(793.863, 1686.14)(794.8643, 773.48)(1622.7177, 747.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H10 O25 S3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H6 N2 O3 S2","Annotations":"[ C3 H6 N2 O3 S2, overall=40.99, db=0.00, mfg=81.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H6 N2 O3 S2","Ionization mode":"-","Mass":"181.9803","Retention Time":"5.691858","Score":"40.99","KEGG ID":"","MS1 Composite Spectrum":"(180.9732, 10798.56)(181.9757, 678.27)(182.9805, 669.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 N2 O3 S2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H7 Cl2 N O3","Annotations":"[ C5 H7 Cl2 N O3, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H7 Cl2 N O3","Ionization mode":"-","Mass":"198.9804","Retention Time":"2.301333","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(396.9534, 1533.42)(197.9718, 5162.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 Cl2 N O3","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"N,6-O-Disulfo-D-glucosamine -1.6922382","Annotations":"N,6-O-Disulfo-D-glucosamine [ C6 H13 N O11 S2, overall=67.35, db=67.35, KEGG ID=C03789, METLIN ID=66045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,6-O-Disulfo-D-glucosamine -1.6922382","Ionization mode":"-","Mass":"384.9971","Retention Time":"1.6922382","Score":"67.35","KEGG ID":"C03789","MS1 Composite Spectrum":"(383.9899, 12105.68)(384.9938, 2773.88)(385.994, 1387.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O11 S2","Frequency":"21","HMP ID":"","LMP ID":""},{"Metabolite":"1056.904@2.42025","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1056.904@2.42025","Ionization mode":"-","Mass":"1056.904","Retention Time":"2.42025","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1055.8959, 3337.3)(1056.8993, 1327.64)(1057.8971, 1494.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"1399.5411@2.27815","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1399.5411@2.27815","Ionization mode":"-","Mass":"1399.5411","Retention Time":"2.27815","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1398.5321, 1188.65)(1399.5332, 1209.35)(1400.5344, 1292.47)(1401.53, 1035.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"1413.2926@2.3121998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1413.2926@2.3121998","Ionization mode":"-","Mass":"1413.2926","Retention Time":"2.3121998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1412.2853, 1363.53)(1413.283, 1562.47)(1414.2844, 1588.27)(1415.2646, 1091.68)(1416.2728, 931.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"1501.0745@5.6928506","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1501.0745@5.6928506","Ionization mode":"-","Mass":"1501.0745","Retention Time":"5.6928506","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1500.068, 2282.06)(1501.0717, 1249.23)(1546.0613, 1399.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone","Annotations":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone [ C18 H18 O4, overall=96.23, db=96.23, Lipid ID=LMPK12120225, METLIN ID=52029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone","Ionization mode":"-","Mass":"298.1204","Retention Time":"1.1021","Score":"96.23","KEGG ID":"","MS1 Composite Spectrum":"(333.0902, 8567.35)(334.0952, 1499.78)(335.0881, 3139.85)(297.113, 36327.91)(298.1163, 7645.16)(299.1161, 1873.67)(343.1165, 751.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O4","Frequency":"20","HMP ID":"","LMP ID":"LMPK12120225"},{"Metabolite":"264.86@2.1104","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"264.86@2.1104","Ionization mode":"-","Mass":"264.86","Retention Time":"2.1104","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(299.8297, 2778.39)(300.8322, 867.28)(301.8267, 2390.39)(263.8527, 3990.27)(264.856, 1129.5)(265.8507, 3477.48)(266.8532, 432.38)(267.8568, 882.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4796999","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=97.90, db=97.90, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4796999","Ionization mode":"-","Mass":"406.2717","Retention Time":"1.4796999","Score":"97.9","KEGG ID":"","MS1 Composite Spectrum":"(811.5363, 19285.15)(812.5396, 11012.84)(813.5462, 5158.03)(814.5524, 1416.93)(441.2414, 25813.99)(442.2445, 7476.95)(443.2395, 8104.68)(444.2417, 2303.68)(405.2639, 163942.86)(406.2675, 46854.76)(407.2723, 6970.82)(408.28, 1294.37)(465.2856, 1917.21)(451.2694, 28463.5)(452.2728, 8865.19)(453.2824, 3283.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid","Annotations":"4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid [ C15 H9 Cl2 N O4, overall=38.42, db=38.42, CAS ID=98791-50-5, METLIN ID=2672 ]","CAS Number":"98791-50-5","ChEBI ID":"","Compound Name":"4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid","Ionization mode":"-","Mass":"382.9929","Retention Time":"1.9700499","Score":"38.42","KEGG ID":"","MS1 Composite Spectrum":"(381.9857, 51491.17)(382.9873, 12120.13)(383.989, 3371.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H9 Cl2 N O4","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"753.7349@5.7729506","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"753.7349@5.7729506","Ionization mode":"-","Mass":"753.7349","Retention Time":"5.7729506","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(752.7297, 3655.75)(753.7313, 655.7)(754.7266, 1468.09)(755.7423, 0.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"827.8609@5.6706495","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"827.8609@5.6706495","Ionization mode":"-","Mass":"827.8609","Retention Time":"5.6706495","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1654.6987, 1597.44)(826.8526, 6223.52)(827.8562, 1001.44)(1690.7032, 732.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"945.5201@2.2870498","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"945.5201@2.2870498","Ionization mode":"-","Mass":"945.5201","Retention Time":"2.2870498","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(944.5128, 1791.49)(945.5108, 1746.84)(946.5092, 1659.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Acamprosate -6.04405","Annotations":"Acamprosate [ C5 H11 N O4 S, overall=96.55, db=96.55, CAS ID=77337-76-9, METLIN ID=753 ]","CAS Number":"77337-76-9","ChEBI ID":"","Compound Name":"Acamprosate -6.04405","Ionization mode":"-","Mass":"227.0465","Retention Time":"6.04405","Score":"96.55","KEGG ID":"","MS1 Composite Spectrum":"(226.0392, 34809.7)(227.0428, 3170.28)(228.0396, 1817.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O4 S","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Phe Thr","Annotations":"Arg Phe Thr [ C19 H30 N6 O5, overall=43.71, db=43.71, METLIN ID=22256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Phe Thr","Ionization mode":"-","Mass":"422.2238","Retention Time":"1.0494499","Score":"43.71","KEGG ID":"","MS1 Composite Spectrum":"(421.2173, 3500.44)(422.2215, 1535.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N6 O5","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H20 O4","Annotations":"[ C13 H20 O4, overall=42.96, db=0.00, mfg=85.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H20 O4","Ionization mode":"-","Mass":"240.136","Retention Time":"1.0870998","Score":"42.96","KEGG ID":"","MS1 Composite Spectrum":"(239.1288, 17096.27)(240.1318, 2681.16)(299.1521, 1436.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O4","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H26 O5 -1.6693999","Annotations":"[ C15 H26 O5, overall=49.98, db=0.00, mfg=99.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H26 O5 -1.6693999","Ionization mode":"-","Mass":"286.178","Retention Time":"1.6693999","Score":"49.98","KEGG ID":"","MS1 Composite Spectrum":"(571.3476, 2173.52)(321.1472, 11277.13)(322.1508, 2009.54)(323.1479, 3841.03)(285.1708, 162866.94)(286.1741, 27317.17)(287.1763, 3893.62)(331.1754, 755.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O5","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H2 N2 O20 S","Annotations":"[ C23 H2 N2 O20 S, overall=42.51, db=0.00, mfg=85.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H2 N2 O20 S","Ionization mode":"-","Mass":"657.8922","Retention Time":"5.6610003","Score":"42.51","KEGG ID":"","MS1 Composite Spectrum":"(656.8849, 15257.27)(657.887, 2652.4)(658.8859, 1049.7)(1350.7642, 930.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H2 N2 O20 S","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H2 N3 O24 S","Annotations":"[ C25 H2 N3 O24 S, overall=27.78, db=0.00, mfg=55.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H2 N3 O24 S","Ionization mode":"-","Mass":"759.873","Retention Time":"5.6695495","Score":"27.78","KEGG ID":"","MS1 Composite Spectrum":"(1518.7274, 1302.4)(1519.7039, 601.26)(758.8653, 5881.13)(759.8677, 1000.52)(1554.7216, 834.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H2 N3 O24 S","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H2 N3 O24 S -5.7091002","Annotations":"[ C25 H2 N3 O24 S, overall=27.87, db=0.00, mfg=55.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H2 N3 O24 S -5.7091002","Ionization mode":"-","Mass":"759.8724","Retention Time":"5.7091002","Score":"27.87","KEGG ID":"","MS1 Composite Spectrum":"(1518.7277, 1181.54)(1519.7083, 825.16)(758.8663, 5291.5)(759.8663, 996.46)(1554.7216, 731.4)(1555.7079, 872.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H2 N3 O24 S","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H8 N5 O27 S4","Annotations":"[ C30 H8 N5 O27 S4, overall=33.88, db=0.00, mfg=67.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H8 N5 O27 S4","Ionization mode":"-","Mass":"997.8289","Retention Time":"5.6749506","Score":"33.88","KEGG ID":"","MS1 Composite Spectrum":"(996.8221, 9177.54)(997.8243, 2477.78)(998.8132, 822.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H8 N5 O27 S4","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H2 N3 O28 S","Annotations":"[ C31 H2 N3 O28 S, overall=17.72, db=0.00, mfg=35.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H2 N3 O28 S","Ionization mode":"-","Mass":"895.8482","Retention Time":"5.7107","Score":"17.72","KEGG ID":"","MS1 Composite Spectrum":"(894.8416, 6330.5)(895.843, 1301.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H2 N3 O28 S","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H22 N2 O4","Annotations":"[ C37 H22 N2 O4, overall=39.80, db=0.00, mfg=79.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H22 N2 O4","Ionization mode":"-","Mass":"558.1591","Retention Time":"1.1092001","Score":"39.8","KEGG ID":"","MS1 Composite Spectrum":"(557.1514, 7326.93)(558.1528, 4172.35)(559.1565, 1456.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H22 N2 O4","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H O8 S","Annotations":"[ C6 H O8 S, overall=37.81, db=0.00, mfg=75.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H O8 S","Ionization mode":"-","Mass":"232.9392","Retention Time":"1.1103","Score":"37.81","KEGG ID":"","MS1 Composite Spectrum":"(231.9319, 101057.95)(232.933, 17385.41)(233.9332, 5150.83)(234.9361, 796.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H O8 S","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H4 Cl O S3","Annotations":"[ C6 H4 Cl O S3, overall=39.92, db=0.00, mfg=79.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H4 Cl O S3","Ionization mode":"-","Mass":"222.9109","Retention Time":"2.0981","Score":"39.92","KEGG ID":"","MS1 Composite Spectrum":"(257.881, 1124.08)(221.9036, 7059.19)(222.9055, 1458.59)(223.9017, 3122.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl O S3","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 N2 O9 S3","Annotations":"[ C8 H5 N2 O9 S3, overall=39.03, db=0.00, mfg=78.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 N2 O9 S3","Ionization mode":"-","Mass":"368.9134","Retention Time":"6.0618496","Score":"39.03","KEGG ID":"","MS1 Composite Spectrum":"(367.9065, 4170.04)(368.9066, 639.11)(369.9106, 634.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 N2 O9 S3","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorobenside -2.321","Annotations":"Chlorobenside [ C13 H10 Cl2 S, overall=43.89, db=43.89, CAS ID=103-17-3, KEGG ID=C14584, METLIN ID=70179 ]","CAS Number":"103-17-3","ChEBI ID":"","Compound Name":"Chlorobenside -2.321","Ionization mode":"-","Mass":"267.9868","Retention Time":"2.321","Score":"43.89","KEGG ID":"C14584","MS1 Composite Spectrum":"(266.9797, 8747.34)(267.9804, 1437.04)(268.9706, 1019.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Cl2 S","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Cymoxanil","Annotations":"Cymoxanil [ C7 H10 N4 O3, overall=98.18, db=98.18, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ]","CAS Number":"57966-95-7","ChEBI ID":"","Compound Name":"Cymoxanil","Ionization mode":"-","Mass":"198.0754","Retention Time":"3.10565","Score":"98.18","KEGG ID":"C18498","MS1 Composite Spectrum":"(395.1412, 1404.74)(197.0682, 52516.69)(198.0711, 4368.71)(199.0697, 1164.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O3","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldeschlorobenzoyl Indomethacin","Annotations":"Desmethyldeschlorobenzoyl Indomethacin [ C10 H9 N O3, overall=86.78, db=86.78, CAS ID=71982-15-5, METLIN ID=828 ]","CAS Number":"71982-15-5","ChEBI ID":"","Compound Name":"Desmethyldeschlorobenzoyl Indomethacin","Ionization mode":"-","Mass":"191.0584","Retention Time":"1.5233499","Score":"86.78","KEGG ID":"","MS1 Composite Spectrum":"(190.051, 34159.08)(191.0541, 4359.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O3","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethoxane","Annotations":"Dimethoxane [ C8 H14 O4, overall=87.16, db=87.16, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ]","CAS Number":"828-00-2","ChEBI ID":"","Compound Name":"Dimethoxane","Ionization mode":"-","Mass":"174.0891","Retention Time":"1.3184","Score":"87.16","KEGG ID":"C19402","MS1 Composite Spectrum":"(173.082, 30491.79)(174.0858, 2799.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O4","Frequency":"20","HMP ID":"","LMP ID":""},{"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=89.65, db=89.65, 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":"812.4613","Retention Time":"5.6710997","Score":"89.65","KEGG ID":"","MS1 Composite Spectrum":"(811.4541, 9399.23)(812.4583, 3789.06)(813.4632, 1112.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H67 O8 P","Frequency":"20","HMP ID":"","LMP ID":"LMGP10010839"},{"Metabolite":"Thiodiacetic acid","Annotations":"Thiodiacetic acid [ C4 H6 O4 S, overall=81.37, db=81.37, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ]","CAS Number":"123-93-3","ChEBI ID":"","Compound Name":"Thiodiacetic acid","Ionization mode":"-","Mass":"196.0042","Retention Time":"1.2156999","Score":"81.37","KEGG ID":"C14872","MS1 Composite Spectrum":"(390.9965, 56169.63)(391.9995, 8042.28)(392.9945, 6391.19)(393.9989, 768.37)(194.995, 406455.0)(195.9973, 27354.55)(196.993, 18310.55)(197.9942, 1784.23)(241.0028, 815.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4 S","Frequency":"20","HMP ID":"","LMP ID":""},{"Metabolite":"Urothion","Annotations":"Urothion [ C11 H11 N5 O3 S2, overall=90.14, db=90.14, CAS ID=19295-31-9, METLIN ID=6653, HMP ID=HMDB02377 ]","CAS Number":"19295-31-9","ChEBI ID":"","Compound Name":"Urothion","Ionization mode":"-","Mass":"325.0301","Retention Time":"2.1663501","Score":"90.14","KEGG ID":"","MS1 Composite Spectrum":"(359.9991, 1562.04)(324.0228, 12397.06)(325.0245, 2157.0)(326.0251, 1288.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O3 S2","Frequency":"20","HMP ID":"HMDB02377","LMP ID":""},{"Metabolite":"(+)-Eudesmin -1.0937369","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=60.29, db=60.29, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -1.0937369","Ionization mode":"-","Mass":"386.1759","Retention Time":"1.0937369","Score":"60.29","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1691, 11589.91)(386.1721, 2796.57)(445.1902, 6471.74)(446.1923, 1868.23)(447.2016, 1593.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"19","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=99.40, db=99.40, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"408.2872","Retention Time":"1.5702105","Score":"99.4","KEGG ID":"","MS1 Composite Spectrum":"(815.5671, 14829.75)(816.5707, 7122.98)(817.5734, 2807.44)(818.5729, 374.78)(443.2565, 26944.05)(444.2599, 7492.96)(445.255, 10536.77)(446.2572, 2880.16)(447.2619, 542.18)(407.2799, 192902.88)(408.2831, 51224.79)(409.2858, 8696.37)(410.2881, 654.97)(467.3002, 1439.8)(453.2854, 21468.91)(454.2884, 6967.0)(455.2816, 1905.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"1099.8105@5.708105","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1099.8105@5.708105","Ionization mode":"-","Mass":"1099.8105","Retention Time":"5.708105","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1098.8022, 6164.01)(1099.805, 1033.36)(1100.8063, 524.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"13(S)-HODE","Annotations":"13(S)-HODE [ C18 H32 O3, overall=84.12, db=84.12, CAS ID=29623-28-7, KEGG ID=C14762, METLIN ID=45667 ]","CAS Number":"29623-28-7","ChEBI ID":"","Compound Name":"13(S)-HODE","Ionization mode":"-","Mass":"296.235","Retention Time":"1.1096315","Score":"84.12","KEGG ID":"C14762","MS1 Composite Spectrum":"(591.4606, 564.3)(295.2277, 8551.87)(296.2311, 1909.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O3","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"1320.0396@2.273","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1320.0396@2.273","Ionization mode":"-","Mass":"1320.0396","Retention Time":"2.273","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1319.0323, 1603.12)(1320.0245, 1295.01)(1321.0262, 1203.26)(1379.0406, 686.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"1337.7661@5.694526","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1337.7661@5.694526","Ionization mode":"-","Mass":"1337.7661","Retention Time":"5.694526","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1336.7585, 6785.66)(1337.7623, 1950.16)(1382.7526, 1338.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"1346.5398@2.3015263","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1346.5398@2.3015263","Ionization mode":"-","Mass":"1346.5398","Retention Time":"2.3015263","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1345.5283, 1576.01)(1346.5309, 1432.65)(1347.5295, 1029.67)(1405.5458, 347.3)(1406.5446, 722.14)(1391.533, 689.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"1460.7571@5.692158","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1460.7571@5.692158","Ionization mode":"-","Mass":"1460.7571","Retention Time":"5.692158","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1495.728, 1707.09)(1496.7336, 842.89)(1497.7133, 627.98)(1459.7451, 1632.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"1523.7358@5.6972632","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1523.7358@5.6972632","Ionization mode":"-","Mass":"1523.7358","Retention Time":"5.6972632","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1522.7296, 1411.33)(1523.7267, 1502.1)(1524.7288, 598.72)(1568.7223, 1935.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-adipic acid -1.4302106","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=99.03, db=99.03, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -1.4302106","Ionization mode":"-","Mass":"160.0736","Retention Time":"1.4302106","Score":"99.03","KEGG ID":"","MS1 Composite Spectrum":"(159.0663, 37539.76)(160.0695, 3399.41)(161.0698, 760.1)(355.112, 713.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"19","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"4-Aminobenzenesulfonate","Annotations":"4-Aminobenzenesulfonate [ C6 H7 N O3 S, overall=98.96, db=98.96, CAS ID=121-57-3, KEGG ID=C06335, METLIN ID=66374 ]","CAS Number":"121-57-3","ChEBI ID":"","Compound Name":"4-Aminobenzenesulfonate","Ionization mode":"-","Mass":"173.0149","Retention Time":"1.6664737","Score":"98.96","KEGG ID":"C06335","MS1 Composite Spectrum":"(172.0076, 62930.21)(173.0105, 5050.71)(174.0053, 2600.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O3 S","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"4-Formylsalicylic acid","Annotations":"4-Formylsalicylic acid [ C8 H6 O4, overall=84.10, db=84.10, CAS ID=51572-88-4, KEGG ID=C14100, METLIN ID=69795 ]","CAS Number":"51572-88-4","ChEBI ID":"","Compound Name":"4-Formylsalicylic acid","Ionization mode":"-","Mass":"166.0262","Retention Time":"1.0262105","Score":"84.1","KEGG ID":"C14100","MS1 Composite Spectrum":"(165.0189, 21647.34)(166.0214, 2129.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O4","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"5-Cholestene-3?,7?,12?,25,26-pentol","Annotations":"5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=75.03, db=75.03, METLIN ID=43091 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Cholestene-3?,7?,12?,25,26-pentol","Ionization mode":"-","Mass":"450.3343","Retention Time":"1.5056314","Score":"75.03","KEGG ID":"","MS1 Composite Spectrum":"(485.3056, 2873.06)(486.311, 1241.75)(487.3089, 1555.86)(449.3266, 6631.78)(450.3295, 1484.07)(451.3315, 1006.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O5","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"7-Methylxanthine -1.7006316","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=98.23, db=98.23, 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 -1.7006316","Ionization mode":"-","Mass":"166.049","Retention Time":"1.7006316","Score":"98.23","KEGG ID":"C16353","MS1 Composite Spectrum":"(331.0881, 544.53)(165.0419, 59660.18)(166.0451, 4134.56)(167.0432, 680.16)(225.0643, 1842.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"19","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"90.9771@2.241579","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"90.9771@2.241579","Ionization mode":"-","Mass":"90.9771","Retention Time":"2.241579","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(180.9466, 1520.98)(125.946, 4296.95)(89.9694, 7302.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"19","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=88.97, db=88.97, Lipid ID=LMPR04000014, METLIN ID=53874 ]","CAS Number":"","ChEBI ID":"","Compound Name":"bacteriohopane-32,33, 34-triol-35-carbamate","Ionization mode":"-","Mass":"589.4732","Retention Time":"1.0320525","Score":"88.97","KEGG ID":"","MS1 Composite Spectrum":"(588.466, 17556.34)(589.4691, 7009.9)(590.4703, 1705.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H63 N O5","Frequency":"19","HMP ID":"","LMP ID":"LMPR04000014"},{"Metabolite":"C11 H2 O13 S2","Annotations":"[ C11 H2 O13 S2, overall=33.45, db=0.00, mfg=66.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H2 O13 S2","Ionization mode":"-","Mass":"405.8928","Retention Time":"6.0666327","Score":"33.45","KEGG ID":"","MS1 Composite Spectrum":"(404.8853, 6009.22)(405.8873, 1965.03)(406.887, 885.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H2 O13 S2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H2 N4 O3 S","Annotations":"[ C13 H2 N4 O3 S, overall=23.77, db=0.00, mfg=47.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H2 N4 O3 S","Ionization mode":"-","Mass":"293.9839","Retention Time":"2.303737","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(292.9768, 5903.09)(293.9806, 2370.47)(294.9783, 2614.95)(338.9828, 1086.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H2 N4 O3 S","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H N S2 -1.1250526","Annotations":"[ C14 H N S2, overall=42.39, db=0.00, mfg=84.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H N S2 -1.1250526","Ionization mode":"-","Mass":"246.9547","Retention Time":"1.1250526","Score":"42.39","KEGG ID":"","MS1 Composite Spectrum":"(245.9471, 54658.13)(246.9486, 9615.46)(247.9495, 3170.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H N S2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H4 N2 O2","Annotations":"[ C17 H4 N2 O2, overall=38.91, db=0.00, mfg=77.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H4 N2 O2","Ionization mode":"-","Mass":"268.028","Retention Time":"2.495579","Score":"38.91","KEGG ID":"","MS1 Composite Spectrum":"(302.9967, 1403.88)(267.0206, 5938.14)(268.0218, 1382.57)(327.0395, 1501.9)(313.0262, 2108.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H4 N2 O2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H6 N O2 S3 -2.2532103","Annotations":"[ C21 H6 N O2 S3, overall=36.58, db=0.00, mfg=73.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H6 N O2 S3 -2.2532103","Ionization mode":"-","Mass":"399.9562","Retention Time":"2.2532103","Score":"36.58","KEGG ID":"","MS1 Composite Spectrum":"(398.949, 2914.3)(399.9494, 1067.16)(400.9501, 797.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H6 N O2 S3","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H41 Cl N7","Annotations":"[ C25 H41 Cl N7, overall=49.18, db=0.00, mfg=98.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H41 Cl N7","Ionization mode":"-","Mass":"474.3108","Retention Time":"2.4000528","Score":"49.18","KEGG ID":"","MS1 Composite Spectrum":"(473.3037, 11955.3)(474.3064, 3793.24)(475.3017, 4710.36)(476.3056, 1133.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H41 Cl N7","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H45 N4 O S3","Annotations":"[ C26 H45 N4 O S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H45 N4 O S3","Ionization mode":"-","Mass":"525.2774","Retention Time":"1.108737","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(524.2701, 2576.08)(525.2728, 1967.0)(526.2622, 1783.42)(584.2894, 891.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N4 O S3","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H12 Cl N14 O7 S2","Annotations":"[ C35 H12 Cl N14 O7 S2, overall=32.21, db=0.00, mfg=64.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H12 Cl N14 O7 S2","Ionization mode":"-","Mass":"839.014","Retention Time":"2.2878945","Score":"32.21","KEGG ID":"","MS1 Composite Spectrum":"(838.0083, 2231.95)(839.0009, 998.57)(840.0052, 1013.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H12 Cl N14 O7 S2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H70 N7 O17","Annotations":"[ C38 H70 N7 O17, overall=48.76, db=0.00, mfg=97.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H70 N7 O17","Ionization mode":"-","Mass":"896.4825","Retention Time":"5.6959476","Score":"48.76","KEGG ID":"","MS1 Composite Spectrum":"(895.4752, 12327.64)(896.4784, 5447.1)(897.4813, 1864.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H70 N7 O17","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H84 Cl N19 O5","Annotations":"[ C38 H84 Cl N19 O5, overall=37.48, db=0.00, mfg=74.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H84 Cl N19 O5","Ionization mode":"-","Mass":"921.658","Retention Time":"5.7708955","Score":"37.48","KEGG ID":"","MS1 Composite Spectrum":"(920.6504, 3253.84)(921.6539, 1204.33)(922.6524, 1468.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H84 Cl N19 O5","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H98 Cl N4 O5","Annotations":"[ C46 H98 Cl N4 O5, overall=37.01, db=0.00, mfg=74.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H98 Cl N4 O5","Ionization mode":"-","Mass":"821.7238","Retention Time":"5.76821","Score":"37.01","KEGG ID":"","MS1 Composite Spectrum":"(820.7165, 3297.03)(821.7199, 1186.9)(822.7141, 1473.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H98 Cl N4 O5","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H13 Cl N O5 S2","Annotations":"[ C5 H13 Cl N O5 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H13 Cl N O5 S2","Ionization mode":"-","Mass":"265.9905","Retention Time":"2.2393684","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(300.9618, 649.79)(264.9837, 3138.8)(310.9855, 1481.74)(311.9796, 677.12)(312.9704, 257.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 Cl N O5 S2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorphenesin","Annotations":"Chlorphenesin [ C9 H11 Cl O3, overall=58.78, db=58.78, CAS ID=104-29-0, KEGG ID=C07928, METLIN ID=66766 ]","CAS Number":"104-29-0","ChEBI ID":"","Compound Name":"Chlorphenesin","Ionization mode":"-","Mass":"248.0467","Retention Time":"2.2994208","Score":"58.78","KEGG ID":"C07928","MS1 Composite Spectrum":"(247.0396, 30388.67)(248.0424, 3793.76)(249.0376, 2015.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 Cl O3","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"Isoguanosine","Annotations":"Isoguanosine [ C10 H13 N5 O5, overall=85.36, db=85.36, 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":"3.8672104","Score":"85.36","KEGG ID":"C08432","MS1 Composite Spectrum":"(318.0607, 2186.88)(282.0842, 24176.11)(283.0877, 3211.13)(601.1524, 658.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O5","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homoserine lactone","Annotations":"L-Homoserine lactone [ C4 H7 N O2, overall=76.83, db=76.83, KEGG ID=C19777, METLIN ID=73351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homoserine lactone","Ionization mode":"-","Mass":"101.0478","Retention Time":"5.699895","Score":"76.83","KEGG ID":"C19777","MS1 Composite Spectrum":"(201.0884, 1477.41)(100.0404, 10536.35)(101.0419, 986.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O2","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=99.38, db=99.38, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine","Ionization mode":"-","Mass":"252.086","Retention Time":"3.0348423","Score":"99.38","KEGG ID":"C15586","MS1 Composite Spectrum":"(287.0546, 4977.17)(251.0789, 79855.49)(252.0818, 9928.19)(253.084, 1096.64)(297.0839, 1881.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"19","HMP ID":"","LMP ID":""},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=98.64, db=98.64, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid","Ionization mode":"-","Mass":"244.1311","Retention Time":"1.5818888","Score":"98.64","KEGG ID":"C11405","MS1 Composite Spectrum":"(243.1239, 55711.43)(244.1273, 6328.23)(245.1304, 1092.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"18","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"1031.822@5.670222","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1031.822@5.670222","Ionization mode":"-","Mass":"1031.822","Retention Time":"5.670222","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1066.8003, 645.68)(1030.8152, 7084.32)(1031.8202, 1603.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"1099.81@5.6731663","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1099.81@5.6731663","Ionization mode":"-","Mass":"1099.81","Retention Time":"5.6731663","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1134.7864, 696.13)(1098.8022, 6433.98)(1099.8046, 2017.89)(1100.7825, 546.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"1372.0375@2.328389","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1372.0375@2.328389","Ionization mode":"-","Mass":"1372.0375","Retention Time":"2.328389","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1371.0376, 943.1)(1372.0334, 1071.67)(1373.0331, 1408.51)(1374.0303, 1233.75)(1431.044, 954.72)(1417.0334, 927.12)(1418.0339, 856.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"1413.794@2.312833","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1413.794@2.312833","Ionization mode":"-","Mass":"1413.794","Retention Time":"2.312833","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1412.7886, 1351.0)(1413.7823, 1322.31)(1414.7944, 940.83)(1415.7809, 970.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"1425.5457@2.2845562","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1425.5457@2.2845562","Ionization mode":"-","Mass":"1425.5457","Retention Time":"2.2845562","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1424.5356, 1016.68)(1425.5364, 1463.04)(1426.5326, 1577.14)(1427.5334, 1604.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"1478.4116@5.692834","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1478.4116@5.692834","Ionization mode":"-","Mass":"1478.4116","Retention Time":"5.692834","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1477.4052, 2312.56)(1478.4072, 1102.97)(1523.3998, 1397.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"15-Oxo-5?-cholan-24-oic Acid","Annotations":"15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=48.44, db=48.44, METLIN ID=42923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-Oxo-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"374.2822","Retention Time":"1.1231667","Score":"48.44","KEGG ID":"","MS1 Composite Spectrum":"(807.5787, 599.24)(409.2548, 1400.21)(410.2555, 906.51)(411.2462, 1097.55)(373.2746, 5944.56)(374.278, 1508.68)(375.2759, 3127.3)(376.2794, 922.48)(377.2723, 603.4)(419.2795, 2498.37)(420.2824, 565.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O3","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"2',5'-Dichloro-2-biphenylol","Annotations":"2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=49.57, db=49.57, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ]","CAS Number":"53905-30-9","ChEBI ID":"","Compound Name":"2',5'-Dichloro-2-biphenylol","Ionization mode":"-","Mass":"284.0028","Retention Time":"1.1074443","Score":"49.57","KEGG ID":"C14736","MS1 Composite Spectrum":"(566.9999, 1248.79)(568.0012, 808.67)(568.9925, 817.75)(282.9953, 4970.24)(283.9955, 1448.1)(284.9814, 1771.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 Cl2 O","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate","Annotations":"2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=52.57, db=52.57, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-C-Methyl-D-erythritol 4-phosphate","Ionization mode":"-","Mass":"216.0401","Retention Time":"2.8925","Score":"52.57","KEGG ID":"C11434","MS1 Composite Spectrum":"(215.0329, 39639.51)(216.0361, 3120.14)(217.0302, 12775.61)(218.0341, 1305.61)(219.0381, 261.13)(261.0401, 1610.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 O7 P","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=95.49, db=95.49, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine","Ionization mode":"-","Mass":"228.0747","Retention Time":"1.6366112","Score":"95.49","KEGG ID":"C00526","MS1 Composite Spectrum":"(263.0441, 17176.62)(264.0476, 2645.47)(265.041, 6462.16)(266.0438, 772.06)(227.0672, 12956.07)(228.0715, 1655.81)(229.0733, 940.18)(287.0859, 1238.7)(273.0732, 13300.58)(274.0759, 1928.36)(275.0745, 1067.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid","Annotations":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid [ C27 H46 O6, overall=75.15, db=75.15, Lipid ID=LMST04030210, METLIN ID=84898 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid","Ionization mode":"-","Mass":"512.3341","Retention Time":"1.3757222","Score":"75.15","KEGG ID":"","MS1 Composite Spectrum":"(511.3269, 5696.42)(512.3294, 2259.61)(513.3403, 943.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O6","Frequency":"18","HMP ID":"","LMP ID":"LMST04030210"},{"Metabolite":"3-hydroxy-dodecanedioic acid","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=86.05, db=86.05, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid","Ionization mode":"-","Mass":"246.1468","Retention Time":"1.4984446","Score":"86.05","KEGG ID":"","MS1 Composite Spectrum":"(245.1398, 9810.84)(246.1431, 1380.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"18","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene","Annotations":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene [ C12 H10 O S2, overall=59.11, db=59.11, CAS ID=1137-87-7, KEGG ID=C04486, METLIN ID=66193 ]","CAS Number":"1137-87-7","ChEBI ID":"","Compound Name":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene","Ionization mode":"-","Mass":"234.0165","Retention Time":"2.299833","Score":"59.11","KEGG ID":"C04486","MS1 Composite Spectrum":"(233.0099, 6342.99)(234.0116, 1179.45)(235.0019, 1681.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O S2","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.5465555","Annotations":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=99.31, db=99.31, Lipid ID=LMPK12020271, METLIN ID=47487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.5465555","Ionization mode":"-","Mass":"286.1206","Retention Time":"1.5465555","Score":"99.31","KEGG ID":"","MS1 Composite Spectrum":"(285.1134, 35805.2)(286.1168, 7201.56)(287.118, 1062.8)(345.1342, 2382.72)(346.1372, 818.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O4","Frequency":"18","HMP ID":"","LMP ID":"LMPK12020271"},{"Metabolite":"5?-Cyprinolsulfate -5.9649453","Annotations":"5?-Cyprinolsulfate [ C27 H48 O8 S, overall=82.68, db=82.68, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cyprinolsulfate -5.9649453","Ionization mode":"-","Mass":"592.3258","Retention Time":"5.9649453","Score":"82.68","KEGG ID":"C05468","MS1 Composite Spectrum":"(591.3176, 30755.98)(592.3211, 10680.2)(593.3306, 4695.81)(594.3348, 1056.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O8 S","Frequency":"18","HMP ID":"","LMP ID":"LMST05020004"},{"Metabolite":"895.8486@5.670833","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"895.8486@5.670833","Ionization mode":"-","Mass":"895.8486","Retention Time":"5.670833","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(894.8409, 6888.28)(895.8462, 1145.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H2 O17","Annotations":"[ C15 H2 O17, overall=42.27, db=0.00, mfg=84.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H2 O17","Ionization mode":"-","Mass":"453.9292","Retention Time":"5.653222","Score":"42.27","KEGG ID":"","MS1 Composite Spectrum":"(452.9224, 18410.44)(453.9245, 1589.58)(454.9271, 726.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H2 O17","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H5 Cl N5 O S","Annotations":"[ C15 H5 Cl N5 O S, overall=33.78, db=0.00, mfg=67.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H5 Cl N5 O S","Ionization mode":"-","Mass":"337.9908","Retention Time":"2.2980556","Score":"33.78","KEGG ID":"","MS1 Composite Spectrum":"(336.9839, 2885.69)(337.9839, 1069.5)(338.9818, 962.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H5 Cl N5 O S","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C21 Cl2 O18 S5","Annotations":"[ C21 Cl2 O18 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 Cl2 O18 S5","Ionization mode":"-","Mass":"769.7098","Retention Time":"5.771501","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(1538.4017, 789.1)(804.6759, 665.95)(768.7018, 4119.18)(769.7056, 725.32)(770.7007, 1901.48)(771.7055, 769.61)(772.6981, 698.79)(1574.3961, 659.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 Cl2 O18 S5","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H15 N8 O3 S","Annotations":"[ C29 H15 N8 O3 S, overall=47.17, db=0.00, mfg=94.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H15 N8 O3 S","Ionization mode":"-","Mass":"555.0985","Retention Time":"0.8987221","Score":"47.17","KEGG ID":"","MS1 Composite Spectrum":"(554.0914, 9134.49)(555.0938, 3621.21)(556.094, 1373.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H15 N8 O3 S","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=98.15, db=98.15, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate","Ionization mode":"-","Mass":"472.2493","Retention Time":"1.0387777","Score":"98.15","KEGG ID":"","MS1 Composite Spectrum":"(943.4916, 142216.92)(944.4946, 78933.91)(945.4948, 34861.02)(946.4959, 11579.08)(947.4947, 3278.81)(948.4905, 631.29)(471.2415, 938450.44)(472.2451, 253545.3)(473.2442, 74618.38)(474.2452, 15282.56)(475.2457, 2902.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"18","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Magnoshinin","Annotations":"Magnoshinin [ C24 H30 O6, overall=70.52, db=70.52, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ]","CAS Number":"86702-02-5","ChEBI ID":"","Compound Name":"Magnoshinin","Ionization mode":"-","Mass":"414.207","Retention Time":"0.9927778","Score":"70.52","KEGG ID":"C10658","MS1 Composite Spectrum":"(413.2001, 18283.78)(414.2037, 4711.82)(415.2082, 1775.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin -1.114389","Annotations":"Microlenin [ C29 H34 O7, overall=89.05, db=89.05, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin -1.114389","Ionization mode":"-","Mass":"494.2308","Retention Time":"1.114389","Score":"89.05","KEGG ID":"C09510","MS1 Composite Spectrum":"(987.4534, 1180.04)(988.4443, 1131.31)(529.2002, 2981.99)(530.2004, 895.66)(531.1962, 1591.87)(532.1966, 569.86)(533.1852, 354.66)(493.2234, 32393.85)(494.2268, 8439.56)(495.2264, 2969.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"Testosterone sulfate","Annotations":"Testosterone sulfate [ C19 H28 O5 S, overall=97.02, db=97.02, Lipid ID=LMST05020032, CAS ID=651-45-6, KEGG ID=C00535, METLIN ID=3558, HMP ID=HMDB02833 ]","CAS Number":"651-45-6","ChEBI ID":"","Compound Name":"Testosterone sulfate","Ionization mode":"-","Mass":"368.1654","Retention Time":"0.90100014","Score":"97.02","KEGG ID":"C00535","MS1 Composite Spectrum":"(735.3233, 2090.45)(736.3295, 1147.53)(367.1582, 82796.01)(368.1615, 20535.38)(369.1589, 6104.21)(413.1637, 3894.75)(414.1661, 992.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"18","HMP ID":"HMDB02833","LMP ID":"LMST05020032"},{"Metabolite":"Thiodiacetic acid -1.3479445","Annotations":"Thiodiacetic acid [ C4 H6 O4 S, overall=75.82, db=75.82, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ]","CAS Number":"123-93-3","ChEBI ID":"","Compound Name":"Thiodiacetic acid -1.3479445","Ionization mode":"-","Mass":"210.02","Retention Time":"1.3479445","Score":"75.82","KEGG ID":"C14872","MS1 Composite Spectrum":"(209.0127, 44926.61)(210.0162, 3971.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4 S","Frequency":"18","HMP ID":"","LMP ID":""},{"Metabolite":"1056.904@2.1055882","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1056.904@2.1055882","Ionization mode":"-","Mass":"1056.904","Retention Time":"2.1055882","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1055.8966, 2847.05)(1056.8997, 1045.46)(1057.8958, 1158.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1106.8174@5.6834116","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1106.8174@5.6834116","Ionization mode":"-","Mass":"1106.8174","Retention Time":"5.6834116","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1105.81, 3208.84)(1106.7971, 1958.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1215.8073@5.6975884","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1215.8073@5.6975884","Ionization mode":"-","Mass":"1215.8073","Retention Time":"5.6975884","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1250.7819, 2050.11)(1251.7716, 1064.51)(1214.798, 1351.84)(1215.8018, 643.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1400.5417@2.3074117","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1400.5417@2.3074117","Ionization mode":"-","Mass":"1400.5417","Retention Time":"2.3074117","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1399.5326, 1313.54)(1400.5356, 963.93)(1401.525, 879.02)(1402.5272, 452.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1455.7491@5.695706","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1455.7491@5.695706","Ionization mode":"-","Mass":"1455.7491","Retention Time":"5.695706","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1454.7418, 1774.3)(1455.7402, 1333.81)(1456.7416, 825.74)(1500.7362, 1420.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"1528.7438@5.692235","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1528.7438@5.692235","Ionization mode":"-","Mass":"1528.7438","Retention Time":"5.692235","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1563.716, 1885.74)(1564.721, 1083.34)(1527.7301, 1684.34)(1528.726, 796.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"173.8501@2.1315882","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"173.8501@2.1315882","Ionization mode":"-","Mass":"173.8501","Retention Time":"2.1315882","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(172.8426, 17718.19)(173.8428, 2435.59)(174.8403, 17510.3)(175.8404, 1153.53)(232.8603, 580.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=63.01, db=63.01, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide","Ionization mode":"-","Mass":"496.3391","Retention Time":"1.337","Score":"63.01","KEGG ID":"C19874","MS1 Composite Spectrum":"(495.3318, 7839.28)(496.3351, 3210.28)(497.3458, 2529.53)(555.3515, 782.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"17","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=95.62, db=95.62, 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":"390.2748","Retention Time":"1.2167648","Score":"95.62","KEGG ID":"C11637","MS1 Composite Spectrum":"(779.5457, 9269.12)(780.5502, 4962.61)(781.5604, 4248.13)(425.2453, 18058.28)(426.2488, 5140.0)(427.2432, 7561.21)(428.2505, 1903.4)(389.2685, 164341.95)(390.2718, 41972.46)(391.275, 7653.88)(392.2769, 798.32)(449.29, 1356.58)(435.2747, 18016.15)(436.2776, 5688.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"3-oxoglycyrrhetinic acid","Annotations":"3-oxoglycyrrhetinic acid [ C30 H44 O4, overall=80.12, db=80.12, KEGG ID=C02943, METLIN ID=53780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxoglycyrrhetinic acid","Ionization mode":"-","Mass":"468.3262","Retention Time":"0.8485883","Score":"80.12","KEGG ID":"C02943","MS1 Composite Spectrum":"(467.3136, 20362.98)(468.3192, 5845.27)(469.3218, 1446.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzyl alcohol -2.2875884","Annotations":"4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=16.10, db=16.10, KEGG ID=C06678, METLIN ID=66489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzyl alcohol -2.2875884","Ionization mode":"-","Mass":"188.0114","Retention Time":"2.2875884","Score":"16.1","KEGG ID":"C06678","MS1 Composite Spectrum":"(375.0148, 784.02)(187.0036, 2539.8)(233.0092, 6799.33)(234.009, 1136.61)(235.0026, 1481.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O4 S","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=94.85, db=94.85, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid","Ionization mode":"-","Mass":"488.2438","Retention Time":"1.1529412","Score":"94.85","KEGG ID":"","MS1 Composite Spectrum":"(487.2365, 9184.35)(488.2395, 2410.86)(489.239, 1190.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"17","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"7-Sulfocholic acid -1.775588","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=97.87, db=97.87, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -1.775588","Ionization mode":"-","Mass":"488.2437","Retention Time":"1.775588","Score":"97.87","KEGG ID":"","MS1 Composite Spectrum":"(487.2366, 16853.08)(488.2402, 4712.26)(489.2391, 1556.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"17","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"8-Hydroxy-7-methylguanine","Annotations":"8-Hydroxy-7-methylguanine [ C6 H7 N5 O2, overall=89.34, db=89.34, 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":"181.06","Retention Time":"2.972","Score":"89.34","KEGG ID":"","MS1 Composite Spectrum":"(421.1354, 1064.17)(216.0284, 1082.92)(180.0527, 21876.08)(181.0554, 1448.4)(182.0447, 626.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N5 O2","Frequency":"17","HMP ID":"HMDB06037","LMP ID":""},{"Metabolite":"8-Hydroxyquercetagetin","Annotations":"8-Hydroxyquercetagetin [ C15 H10 O9, overall=57.68, db=57.68, Lipid ID=LMPK12113327, METLIN ID=51739 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Hydroxyquercetagetin","Ionization mode":"-","Mass":"334.0294","Retention Time":"1.111353","Score":"57.68","KEGG ID":"","MS1 Composite Spectrum":"(727.0729, 682.03)(333.0225, 6138.07)(334.0246, 1270.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H10 O9","Frequency":"17","HMP ID":"","LMP ID":"LMPK12113327"},{"Metabolite":"9,12-dioxo-dodecanoic acid","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=85.60, db=85.60, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid","Ionization mode":"-","Mass":"228.136","Retention Time":"1.2331764","Score":"85.6","KEGG ID":"","MS1 Composite Spectrum":"(227.1288, 23748.72)(228.1327, 3571.53)(287.1508, 642.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"17","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"Acetylshikonin -1.5375884","Annotations":"Acetylshikonin [ C18 H18 O6, overall=99.29, db=99.29, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin -1.5375884","Ionization mode":"-","Mass":"330.1104","Retention Time":"1.5375884","Score":"99.29","KEGG ID":"C17413","MS1 Composite Spectrum":"(659.2138, 3132.33)(660.2164, 1496.47)(365.0797, 3214.49)(366.0821, 780.82)(367.0752, 1312.79)(329.1029, 22301.46)(330.1064, 4685.93)(331.1101, 875.31)(389.1238, 7851.48)(390.1271, 2082.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H11 N7","Annotations":"[ C14 H11 N7, overall=42.92, db=0.00, mfg=85.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H11 N7","Ionization mode":"-","Mass":"277.1061","Retention Time":"2.0910587","Score":"42.92","KEGG ID":"","MS1 Composite Spectrum":"(312.0757, 16848.65)(313.0771, 4115.64)(314.0726, 5776.11)(315.0814, 1892.23)(276.0987, 4320.8)(277.1012, 1206.7)(322.1018, 718.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H11 N7","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H13 N2","Annotations":"[ C17 H13 N2, overall=40.90, db=0.00, mfg=81.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H13 N2","Ionization mode":"-","Mass":"245.1072","Retention Time":"2.4911175","Score":"40.9","KEGG ID":"","MS1 Composite Spectrum":"(280.0772, 1393.69)(244.1001, 10161.52)(245.1019, 1757.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H13 N2","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O4","Annotations":"[ C17 H24 N2 O4, overall=49.80, db=0.00, mfg=99.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O4","Ionization mode":"-","Mass":"320.1733","Retention Time":"1.8558236","Score":"49.8","KEGG ID":"","MS1 Composite Spectrum":"(355.1447, 2987.6)(319.1662, 78239.95)(320.1697, 15950.91)(321.1716, 2285.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H2 O19 -5.999588","Annotations":"[ C18 H2 O19, overall=34.69, db=0.00, mfg=69.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H2 O19 -5.999588","Ionization mode":"-","Mass":"521.917","Retention Time":"5.999588","Score":"34.69","KEGG ID":"","MS1 Composite Spectrum":"(520.9097, 5467.26)(521.9122, 1125.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H2 O19","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H34 N7 O2","Annotations":"[ C20 H34 N7 O2, overall=44.79, db=0.00, mfg=89.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H34 N7 O2","Ionization mode":"-","Mass":"404.277","Retention Time":"1.5831176","Score":"44.79","KEGG ID":"","MS1 Composite Spectrum":"(439.2509, 1493.4)(440.2684, 1186.94)(441.2463, 973.52)(403.2694, 9769.89)(404.2734, 2718.41)(405.2655, 433.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 N7 O2","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H4 N O25 S -5.674589","Annotations":"[ C23 H4 N O25 S, overall=39.42, db=0.00, mfg=78.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H4 N O25 S -5.674589","Ionization mode":"-","Mass":"725.8797","Retention Time":"5.674589","Score":"39.42","KEGG ID":"","MS1 Composite Spectrum":"(724.8725, 13836.97)(725.8762, 2041.84)(726.875, 697.42)(1486.7383, 831.82)(1487.7332, 657.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H4 N O25 S","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H5 Cl N6 O16 S","Annotations":"[ C24 H5 Cl N6 O16 S, overall=42.11, db=0.00, mfg=84.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H5 Cl N6 O16 S","Ionization mode":"-","Mass":"699.9187","Retention Time":"0.806294","Score":"42.11","KEGG ID":"","MS1 Composite Spectrum":"(698.9111, 10772.88)(699.9138, 1849.69)(700.9077, 3429.62)(701.9123, 704.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H5 Cl N6 O16 S","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H23 N3 S4","Annotations":"[ C28 H23 N3 S4, overall=41.83, db=0.00, mfg=83.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H23 N3 S4","Ionization mode":"-","Mass":"529.0773","Retention Time":"1.0901176","Score":"41.83","KEGG ID":"","MS1 Composite Spectrum":"(528.0708, 4976.96)(529.0711, 1840.76)(530.0684, 1508.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H23 N3 S4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H43 N O S","Annotations":"[ C31 H43 N O S, overall=40.36, db=0.00, mfg=80.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H43 N O S","Ionization mode":"-","Mass":"477.3069","Retention Time":"1.3391765","Score":"40.36","KEGG ID":"","MS1 Composite Spectrum":"(512.274, 1756.0)(476.2997, 8499.93)(477.2994, 3413.38)(478.3082, 1129.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H43 N O S","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H22 Cl S","Annotations":"[ C49 H22 Cl S, overall=44.48, db=0.00, mfg=88.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H22 Cl S","Ionization mode":"-","Mass":"677.1131","Retention Time":"1.0754118","Score":"44.48","KEGG ID":"","MS1 Composite Spectrum":"(676.1058, 2628.19)(677.1103, 1298.49)(678.1064, 1502.78)(679.1021, 505.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H22 Cl S","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"Dextrorphan sulfate","Annotations":"Dextrorphan sulfate [ C17 H23 N O4 S, overall=54.45, db=54.45, CAS ID=19368-71-9, METLIN ID=1977 ]","CAS Number":"19368-71-9","ChEBI ID":"","Compound Name":"Dextrorphan sulfate","Ionization mode":"-","Mass":"397.1533","Retention Time":"0.96247053","Score":"54.45","KEGG ID":"","MS1 Composite Spectrum":"(396.1454, 4426.91)(397.1617, 1473.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N O4 S","Frequency":"17","HMP ID":"","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=46.06, db=46.06, 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":"656.5372","Retention Time":"1.0837647","Score":"46.06","KEGG ID":"","MS1 Composite Spectrum":"(691.5067, 945.9)(692.5103, 621.84)(655.5305, 5000.42)(656.5336, 2203.61)(657.5446, 5267.24)(658.5496, 2115.01)(659.5481, 546.49)(701.5368, 1189.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H72 O5","Frequency":"17","HMP ID":"","LMP ID":"LMGL02010173"},{"Metabolite":"Dibutyl succinate","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=99.93, db=99.93, 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":"230.1519","Retention Time":"1.1827648","Score":"99.93","KEGG ID":"C19143","MS1 Composite Spectrum":"(229.1446, 44650.43)(230.1481, 6099.27)(231.1499, 776.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 -3.5038238","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=85.06, db=85.06, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 -3.5038238","Ionization mode":"-","Mass":"324.1686","Retention Time":"3.5038238","Score":"85.06","KEGG ID":"","MS1 Composite Spectrum":"(359.1374, 3557.15)(360.1409, 944.9)(361.1361, 1386.23)(323.1615, 7980.69)(324.1646, 1551.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"17","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=65.31, db=65.31, 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":"414.2068","Retention Time":"1.0737059","Score":"65.31","KEGG ID":"C15440","MS1 Composite Spectrum":"(449.1731, 7069.33)(450.1757, 2061.4)(451.1713, 2957.69)(413.1998, 8779.93)(414.2032, 2354.09)(459.2065, 5312.66)(460.2087, 1277.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O6","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"Homobaldrinal","Annotations":"Homobaldrinal [ C15 H16 O4, overall=84.51, db=84.51, CAS ID=67910-07-0, KEGG ID=C16812, METLIN ID=71362 ]","CAS Number":"67910-07-0","ChEBI ID":"","Compound Name":"Homobaldrinal","Ionization mode":"-","Mass":"260.1043","Retention Time":"1.182","Score":"84.51","KEGG ID":"C16812","MS1 Composite Spectrum":"(259.097, 6182.32)(260.1012, 1049.45)(319.1195, 1138.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O4","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilinogen","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=99.53, db=99.53, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen","Ionization mode":"-","Mass":"596.3569","Retention Time":"1.5170587","Score":"99.53","KEGG ID":"C05789","MS1 Composite Spectrum":"(1191.7046, 2210.3)(1192.7096, 1682.75)(1193.7122, 719.52)(631.3261, 19076.31)(632.3288, 8621.59)(633.3245, 9052.8)(634.3262, 3192.03)(635.329, 757.5)(595.3497, 121171.27)(596.3529, 44438.24)(597.3557, 9709.73)(598.358, 1775.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"omega-Carboxy-N-acetyl-LTE4","Annotations":"omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=84.08, db=84.08, KEGG ID=C11629, METLIN ID=69140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"omega-Carboxy-N-acetyl-LTE4","Ionization mode":"-","Mass":"557.2263","Retention Time":"1.0922352","Score":"84.08","KEGG ID":"C11629","MS1 Composite Spectrum":"(556.2194, 9659.11)(557.223, 2806.38)(558.2195, 987.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O8 S","Frequency":"17","HMP ID":"","LMP ID":""},{"Metabolite":"Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside)","Annotations":"Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside) [ C32 H36 O18, overall=30.96, db=30.96, Lipid ID=LMPK12112952, METLIN ID=51364 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside)","Ionization mode":"-","Mass":"708.1901","Retention Time":"1.4264706","Score":"30.96","KEGG ID":"","MS1 Composite Spectrum":"(707.1829, 11847.09)(708.1858, 3972.44)(709.1806, 12972.88)(710.1834, 4408.12)(711.1792, 5215.33)(712.1811, 1526.81)(713.1752, 751.95)(767.2042, 673.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H36 O18","Frequency":"17","HMP ID":"","LMP ID":"LMPK12112952"},{"Metabolite":"(4S)-4,5-Dihydroxypentan-2,3-dione","Annotations":"(4S)-4,5-Dihydroxypentan-2,3-dione [ C5 H8 O4, overall=99.21, db=99.21, CAS ID=, KEGG ID=C11838, METLIN ID=63432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4S)-4,5-Dihydroxypentan-2,3-dione","Ionization mode":"-","Mass":"132.0422","Retention Time":"1.6589999","Score":"99.21","KEGG ID":"C11838","MS1 Composite Spectrum":"(131.035, 79081.82)(132.0386, 5513.74)(133.0405, 1051.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1,2,3-Tris(chloromethoxy)propane","Annotations":"1,2,3-Tris(chloromethoxy)propane [ C6 H11 Cl3 O3, overall=38.74, db=38.74, CAS ID=38571-73-2, KEGG ID=C19544, METLIN ID=73221 ]","CAS Number":"38571-73-2","ChEBI ID":"","Compound Name":"1,2,3-Tris(chloromethoxy)propane","Ionization mode":"-","Mass":"235.9786","Retention Time":"1.2048751","Score":"38.74","KEGG ID":"C19544","MS1 Composite Spectrum":"(234.9726, 4356.93)(235.9743, 772.04)(236.9735, 531.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 Cl3 O3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1318.0369@2.3016875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1318.0369@2.3016875","Ionization mode":"-","Mass":"1318.0369","Retention Time":"2.3016875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1317.0269, 1223.17)(1318.0306, 1106.29)(1319.0299, 1318.79)(1320.0254, 1105.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"135.9019@1.4271876","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"135.9019@1.4271876","Ionization mode":"-","Mass":"135.9019","Retention Time":"1.4271876","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(134.8947, 158143.12)(135.8949, 18316.43)(136.8918, 56665.35)(137.8919, 5997.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1383.0895@5.6903124","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1383.0895@5.6903124","Ionization mode":"-","Mass":"1383.0895","Retention Time":"5.6903124","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1382.0822, 3203.28)(1383.0836, 1096.9)(1428.0767, 1133.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1400.0419@2.2823124","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1400.0419@2.2823124","Ionization mode":"-","Mass":"1400.0419","Retention Time":"2.2823124","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1399.0369, 955.14)(1400.0322, 1059.95)(1401.0323, 979.38)(1402.0287, 409.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1412.2933@2.3040001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1412.2933@2.3040001","Ionization mode":"-","Mass":"1412.2933","Retention Time":"2.3040001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1411.2838, 582.73)(1412.2815, 1103.36)(1413.283, 833.41)(1414.279, 691.0)(1415.2639, 605.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1424.5428@2.2724376","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1424.5428@2.2724376","Ionization mode":"-","Mass":"1424.5428","Retention Time":"2.2724376","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1423.5374, 1050.54)(1424.542, 776.38)(1425.5378, 1268.92)(1426.5328, 1249.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1425.0441@2.2706876","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1425.0441@2.2706876","Ionization mode":"-","Mass":"1425.0441","Retention Time":"2.2706876","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1424.0367, 1356.24)(1425.0352, 1697.52)(1426.0352, 1624.28)(1427.0365, 1572.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1591.725@5.692125","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1591.725@5.692125","Ionization mode":"-","Mass":"1591.725","Retention Time":"5.692125","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1590.7181, 1963.02)(1591.7191, 1677.96)(1592.7178, 1095.21)(1636.7115, 1313.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"1659.7106@5.6984997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1659.7106@5.6984997","Ionization mode":"-","Mass":"1659.7106","Retention Time":"5.6984997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1658.7032, 1528.47)(1659.7008, 1129.29)(1660.7074, 723.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2',5'-Dichloro-2-biphenylol -2.2870002","Annotations":"2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=66.67, db=66.67, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ]","CAS Number":"53905-30-9","ChEBI ID":"","Compound Name":"2',5'-Dichloro-2-biphenylol -2.2870002","Ionization mode":"-","Mass":"237.9942","Retention Time":"2.2870002","Score":"66.67","KEGG ID":"C14736","MS1 Composite Spectrum":"(236.987, 1849.53)(237.9895, 1178.38)(238.9863, 1764.53)(282.9911, 1810.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 Cl2 O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyridyl hydroxymethane sulfonic acid","Annotations":"2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=99.08, db=99.08, KEGG ID=C11327, METLIN ID=68992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Pyridyl hydroxymethane sulfonic acid","Ionization mode":"-","Mass":"189.0096","Retention Time":"0.84712505","Score":"99.08","KEGG ID":"C11327","MS1 Composite Spectrum":"(377.012, 3875.19)(223.9789, 1380.01)(188.0024, 123301.24)(189.0056, 10466.67)(190.0007, 7115.11)(234.0045, 1084.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O4 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4-Chlorochalcone","Annotations":"4-Chlorochalcone [ C15 H11 Cl O, overall=40.61, db=40.61, CAS ID=956-04-7, KEGG ID=C14585, METLIN ID=70180 ]","CAS Number":"956-04-7","ChEBI ID":"","Compound Name":"4-Chlorochalcone","Ionization mode":"-","Mass":"242.0475","Retention Time":"1.1309375","Score":"40.61","KEGG ID":"C14585","MS1 Composite Spectrum":"(241.04, 5023.84)(242.0411, 1317.41)(243.0343, 2300.3)(244.036, 505.95)(287.0474, 1452.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H11 Cl O","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfolactone","Annotations":"4-Sulfolactone [ C6 H6 O7 S, overall=25.07, db=25.07, KEGG ID=C06676, METLIN ID=66488 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfolactone","Ionization mode":"-","Mass":"221.9813","Retention Time":"2.171","Score":"25.07","KEGG ID":"C06676","MS1 Composite Spectrum":"(256.9532, 540.17)(220.9739, 2128.32)(280.9944, 1187.9)(266.9797, 6449.35)(267.9765, 1371.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O7 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"92.9748@2.309875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"92.9748@2.309875","Ionization mode":"-","Mass":"92.9748","Retention Time":"2.309875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(244.9605, 1040.7)(127.9442, 1872.04)(230.9489, 911.64)(91.9667, 1919.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"ajugalactone","Annotations":"ajugalactone [ C29 H40 O8, overall=76.75, db=76.75, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ajugalactone","Ionization mode":"-","Mass":"516.2749","Retention Time":"1.2216876","Score":"76.75","KEGG ID":"C08810","MS1 Composite Spectrum":"(515.2683, 23098.17)(516.2718, 7018.5)(517.2724, 2620.83)(518.2766, 322.46)(575.2943, 739.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O8","Frequency":"16","HMP ID":"","LMP ID":"LMST01040152"},{"Metabolite":"Angolensic Acid, Methyl Ester","Annotations":"Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=64.57, db=64.57, CAS ID=2629-14-3, METLIN ID=43664 ]","CAS Number":"2629-14-3","ChEBI ID":"","Compound Name":"Angolensic Acid, Methyl Ester","Ionization mode":"-","Mass":"470.2332","Retention Time":"1.077625","Score":"64.57","KEGG ID":"","MS1 Composite Spectrum":"(939.4582, 1272.02)(940.464, 1041.19)(469.2261, 110206.02)(470.2295, 30170.48)(515.2313, 1266.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O7","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Barbatoflavan","Annotations":"Barbatoflavan [ C24 H28 O13, overall=51.35, db=51.35, Lipid ID=LMPK12020150, METLIN ID=47366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Barbatoflavan","Ionization mode":"-","Mass":"570.1584","Retention Time":"1.0128126","Score":"51.35","KEGG ID":"","MS1 Composite Spectrum":"(569.1511, 3302.45)(570.154, 1490.52)(571.1449, 1153.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O13","Frequency":"16","HMP ID":"","LMP ID":"LMPK12020150"},{"Metabolite":"Benoxacor","Annotations":"Benoxacor [ C11 H11 Cl2 N O2, overall=44.40, db=44.40, CAS ID=98730-04-2, KEGG ID=C10964, METLIN ID=68728 ]","CAS Number":"98730-04-2","ChEBI ID":"","Compound Name":"Benoxacor","Ionization mode":"-","Mass":"259.0177","Retention Time":"2.2159998","Score":"44.4","KEGG ID":"C10964","MS1 Composite Spectrum":"(293.9819, 1408.93)(258.012, 1934.58)(304.0158, 3964.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 Cl2 N O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Bromhexine","Annotations":"Bromhexine [ C14 H20 Br2 N2, overall=53.19, db=53.19, CAS ID=611-75-6, METLIN ID=44332 ]","CAS Number":"611-75-6","ChEBI ID":"","Compound Name":"Bromhexine","Ionization mode":"-","Mass":"434.0216","Retention Time":"1.106","Score":"53.19","KEGG ID":"","MS1 Composite Spectrum":"(433.0141, 6386.95)(434.0131, 2524.8)(435.0067, 2146.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 Br2 N2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Buthiobate","Annotations":"Buthiobate [ C21 H28 N2 S2, overall=79.49, db=79.49, CAS ID=51308-54-4, KEGG ID=C18930, METLIN ID=72691 ]","CAS Number":"51308-54-4","ChEBI ID":"","Compound Name":"Buthiobate","Ionization mode":"-","Mass":"432.1902","Retention Time":"1.1663126","Score":"79.49","KEGG ID":"C18930","MS1 Composite Spectrum":"(431.1839, 3539.02)(432.1858, 1174.4)(433.1883, 653.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N2 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H20 O S4","Annotations":"[ C10 H20 O S4, overall=36.36, db=0.00, mfg=72.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H20 O S4","Ionization mode":"-","Mass":"284.0373","Retention Time":"2.910375","Score":"36.36","KEGG ID":"","MS1 Composite Spectrum":"(319.0067, 7615.77)(283.03, 5713.56)(284.0346, 1305.28)(285.0389, 1172.97)(329.0371, 709.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O S4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H6 O2 S3","Annotations":"[ C10 H6 O2 S3, overall=35.53, db=0.00, mfg=71.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H6 O2 S3","Ionization mode":"-","Mass":"253.953","Retention Time":"2.2393124","Score":"35.53","KEGG ID":"","MS1 Composite Spectrum":"(252.9459, 2255.89)(253.9487, 1220.34)(254.9427, 1199.38)(312.9647, 806.35)(298.9514, 3214.56)(299.9545, 918.75)(300.945, 371.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H6 O2 S3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 N O2 S3","Annotations":"[ C16 H3 N O2 S3, overall=39.61, db=0.00, mfg=79.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 N O2 S3","Ionization mode":"-","Mass":"336.9305","Retention Time":"1.2148125","Score":"39.61","KEGG ID":"","MS1 Composite Spectrum":"(335.9237, 36746.09)(336.9253, 7915.85)(337.9244, 3734.24)(338.9255, 690.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 N O2 S3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H12 N5 S2","Annotations":"[ C19 H12 N5 S2, overall=39.82, db=0.00, mfg=79.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H12 N5 S2","Ionization mode":"-","Mass":"374.0539","Retention Time":"1.0531874","Score":"39.82","KEGG ID":"","MS1 Composite Spectrum":"(373.0464, 7169.67)(374.0478, 2420.05)(375.043, 1598.95)(419.0526, 1058.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H12 N5 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H26 Cl3 N S3","Annotations":"[ C20 H26 Cl3 N S3, overall=40.18, db=0.00, mfg=80.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H26 Cl3 N S3","Ionization mode":"-","Mass":"481.0302","Retention Time":"1.4265625","Score":"40.18","KEGG ID":"","MS1 Composite Spectrum":"(515.9983, 896.76)(480.0234, 5098.24)(481.0281, 1136.4)(482.0202, 5121.69)(483.0221, 2189.54)(484.0166, 2574.1)(540.0423, 713.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 Cl3 N S3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H15 Cl3 N O4 S2","Annotations":"[ C21 H15 Cl3 N O4 S2, overall=45.97, db=0.00, mfg=91.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H15 Cl3 N O4 S2","Ionization mode":"-","Mass":"513.9502","Retention Time":"1.4270624","Score":"45.97","KEGG ID":"","MS1 Composite Spectrum":"(512.9429, 6955.4)(513.944, 1664.43)(514.9405, 6840.28)(515.9452, 2013.59)(516.9373, 2944.07)(517.9505, 1047.88)(558.9482, 3525.93)(559.9467, 1313.3)(560.9451, 1755.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 Cl3 N O4 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H4 N2 S2","Annotations":"[ C21 H4 N2 S2, overall=42.92, db=0.00, mfg=85.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H4 N2 S2","Ionization mode":"-","Mass":"347.9808","Retention Time":"1.6026874","Score":"42.92","KEGG ID":"","MS1 Composite Spectrum":"(346.9736, 21927.0)(347.9753, 5397.78)(348.9777, 1742.15)(392.9774, 1219.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H4 N2 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H N2 O S","Annotations":"[ C23 H N2 O S, overall=47.50, db=0.00, mfg=95.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H N2 O S","Ionization mode":"-","Mass":"352.9871","Retention Time":"1.2154999","Score":"47.5","KEGG ID":"","MS1 Composite Spectrum":"(351.9753, 11462.38)(352.9785, 3180.28)(353.9781, 1072.25)(411.996, 3195.27)(412.9983, 1139.3)(397.9801, 8354.93)(398.9826, 2020.76)(399.98, 795.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H N2 O S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H56 N3 O5 S4","Annotations":"[ C29 H56 N3 O5 S4, overall=40.80, db=0.00, mfg=81.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H56 N3 O5 S4","Ionization mode":"-","Mass":"654.308","Retention Time":"2.4125001","Score":"40.8","KEGG ID":"","MS1 Composite Spectrum":"(689.2659, 960.0)(653.3007, 3453.72)(654.3042, 1192.12)(655.3085, 888.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H56 N3 O5 S4","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H45 Cl3 N7 O6 S","Annotations":"[ C30 H45 Cl3 N7 O6 S, overall=48.87, db=0.00, mfg=97.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H45 Cl3 N7 O6 S","Ionization mode":"-","Mass":"736.2209","Retention Time":"1.4270002","Score":"48.87","KEGG ID":"","MS1 Composite Spectrum":"(735.2135, 8284.77)(736.2168, 3239.19)(737.2123, 8091.17)(738.2135, 3106.42)(739.2098, 3910.23)(740.2123, 1234.66)(741.213, 664.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H45 Cl3 N7 O6 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H20 Cl N8 S2","Annotations":"[ C31 H20 Cl N8 S2, overall=31.91, db=0.00, mfg=63.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H20 Cl N8 S2","Ionization mode":"-","Mass":"603.0967","Retention Time":"1.0790625","Score":"31.91","KEGG ID":"","MS1 Composite Spectrum":"(602.0894, 3069.1)(603.09, 1689.81)(604.0801, 1889.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H20 Cl N8 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H23 N8 O S -1.1325","Annotations":"[ C32 H23 N8 O S, overall=46.56, db=0.00, mfg=93.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H23 N8 O S -1.1325","Ionization mode":"-","Mass":"567.1716","Retention Time":"1.1325","Score":"46.56","KEGG ID":"","MS1 Composite Spectrum":"(566.1643, 10893.33)(567.1666, 4573.61)(568.1659, 1921.8)(626.1858, 2336.34)(627.1863, 871.56)(612.1695, 12973.53)(613.1723, 5564.15)(614.1732, 2548.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H23 N8 O S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H43 Cl3 N O8","Annotations":"[ C36 H43 Cl3 N O8, overall=48.75, db=0.00, mfg=97.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H43 Cl3 N O8","Ionization mode":"-","Mass":"722.2058","Retention Time":"1.427","Score":"48.75","KEGG ID":"","MS1 Composite Spectrum":"(721.1983, 10818.82)(722.202, 3955.35)(723.1959, 11191.01)(724.1992, 4157.71)(725.1943, 4460.8)(726.1965, 909.36)(727.1897, 927.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H43 Cl3 N O8","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H64 N17 O3 S2","Annotations":"[ C46 H64 N17 O3 S2, overall=49.40, db=0.00, mfg=98.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H64 N17 O3 S2","Ionization mode":"-","Mass":"966.4804","Retention Time":"1.114375","Score":"49.4","KEGG ID":"","MS1 Composite Spectrum":"(965.4734, 34489.41)(966.4768, 20638.48)(967.4768, 9601.85)(968.4782, 2968.76)(969.4789, 1019.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H64 N17 O3 S2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H O6 S -1.110125","Annotations":"[ C5 H O6 S, overall=38.81, db=0.00, mfg=77.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H O6 S -1.110125","Ionization mode":"-","Mass":"188.9492","Retention Time":"1.110125","Score":"38.81","KEGG ID":"","MS1 Composite Spectrum":"(187.942, 28325.23)(188.9433, 4227.82)(189.9428, 1160.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H O6 S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H6 Cl N3 O2","Annotations":"[ C6 H6 Cl N3 O2, overall=23.76, db=0.00, mfg=47.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H6 Cl N3 O2","Ionization mode":"-","Mass":"187.015","Retention Time":"2.2386875","Score":"23.76","KEGG ID":"","MS1 Composite Spectrum":"(373.0208, 924.29)(186.0085, 1812.06)(232.0129, 6893.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 Cl N3 O2","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 N3 O3 S3","Annotations":"[ C9 H2 N3 O3 S3, overall=41.25, db=0.00, mfg=82.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 N3 O3 S3","Ionization mode":"-","Mass":"295.9273","Retention Time":"1.2149374","Score":"41.25","KEGG ID":"","MS1 Composite Spectrum":"(294.9183, 39470.88)(295.9192, 7539.7)(296.9172, 4117.96)(297.9155, 354.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 N3 O3 S3","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyl sulfone","Annotations":"Dimethyl sulfone [ C2 H6 O2 S, overall=98.90, db=98.90, CAS ID=67-71-0, KEGG ID=C11142, METLIN ID=7236, HMP ID=HMDB04983 ]","CAS Number":"67-71-0","ChEBI ID":"","Compound Name":"Dimethyl sulfone","Ionization mode":"-","Mass":"140.0144","Retention Time":"3.0900624","Score":"98.9","KEGG ID":"C11142","MS1 Composite Spectrum":"(139.0074, 155514.83)(140.0104, 6226.82)(141.0047, 7694.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H6 O2 S","Frequency":"16","HMP ID":"HMDB04983","LMP ID":""},{"Metabolite":"D-Urobilinogen","Annotations":"D-Urobilinogen [ C33 H42 N4 O6, overall=86.86, db=86.86, CAS ID=17208-65-0, KEGG ID=C05791, METLIN ID=7021, HMP ID=HMDB04158 ]","CAS Number":"17208-65-0","ChEBI ID":"","Compound Name":"D-Urobilinogen","Ionization mode":"-","Mass":"590.3101","Retention Time":"5.994687","Score":"86.86","KEGG ID":"C05791","MS1 Composite Spectrum":"(589.3026, 29840.02)(590.3062, 11471.75)(591.3137, 4362.23)(592.319, 1009.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"16","HMP ID":"HMDB04158","LMP ID":""},{"Metabolite":"Formestane-4-O-glucuronide","Annotations":"Formestane-4-O-glucuronide [ C25 H34 O9, overall=54.63, db=54.63, CAS ID=102848-54-4, METLIN ID=677 ]","CAS Number":"102848-54-4","ChEBI ID":"","Compound Name":"Formestane-4-O-glucuronide","Ionization mode":"-","Mass":"478.2245","Retention Time":"1.9855626","Score":"54.63","KEGG ID":"","MS1 Composite Spectrum":"(477.2171, 5050.76)(478.2197, 1107.71)(479.2156, 703.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 O9","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Karwinskione","Annotations":"Karwinskione [ C32 H32 O7, overall=42.10, db=42.10, CAS ID=59481-46-8, KEGG ID=C09944, METLIN ID=68031 ]","CAS Number":"59481-46-8","ChEBI ID":"","Compound Name":"Karwinskione","Ionization mode":"-","Mass":"492.2398","Retention Time":"1.9976876","Score":"42.1","KEGG ID":"C09944","MS1 Composite Spectrum":"(527.2061, 3193.48)(528.2063, 882.77)(529.2197, 6688.02)(530.2228, 2053.9)(531.221, 2229.05)(491.2318, 3210.09)(492.2358, 964.43)(493.2242, 790.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H32 O7","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"m-Chlorophenylbiguanide","Annotations":"m-Chlorophenylbiguanide [ C8 H10 Cl N5, overall=80.06, db=80.06, CAS ID=48144-44-1, KEGG ID=C13646, METLIN ID=69615 ]","CAS Number":"48144-44-1","ChEBI ID":"","Compound Name":"m-Chlorophenylbiguanide","Ionization mode":"-","Mass":"257.0665","Retention Time":"3.33775","Score":"80.06","KEGG ID":"C13646","MS1 Composite Spectrum":"(513.1193, 712.42)(256.0596, 8002.09)(257.0642, 1020.47)(258.0569, 3286.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 Cl N5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"MK 0457","Annotations":"MK 0457 [ C23 H28 N8 O S, overall=71.60, db=71.60, CAS ID=639089-54-6, METLIN ID=64824 ]","CAS Number":"639089-54-6","ChEBI ID":"","Compound Name":"MK 0457","Ionization mode":"-","Mass":"464.2087","Retention Time":"1.9858125","Score":"71.6","KEGG ID":"","MS1 Composite Spectrum":"(463.2019, 4091.14)(464.2047, 1226.49)(465.2007, 928.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N8 O S","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=99.67, db=99.67, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate","Ionization mode":"-","Mass":"203.0794","Retention Time":"6.238062","Score":"99.67","KEGG ID":"C12986","MS1 Composite Spectrum":"(405.1509, 11957.63)(406.1543, 2761.9)(202.0723, 317070.62)(203.0755, 28119.46)(204.0775, 5344.3)(205.0771, 451.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"16","HMP ID":"","LMP ID":""},{"Metabolite":"Pseudouridine -2.276","Annotations":"Pseudouridine [ C9 H12 N2 O6, overall=56.02, db=56.02, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ]","CAS Number":"1445-07-4","ChEBI ID":"","Compound Name":"Pseudouridine -2.276","Ionization mode":"-","Mass":"244.0695","Retention Time":"2.276","Score":"56.02","KEGG ID":"C02067","MS1 Composite Spectrum":"(243.0625, 3604.97)(244.0708, 876.68)(245.0645, 793.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O6","Frequency":"16","HMP ID":"HMDB00767","LMP ID":""},{"Metabolite":"Zapotinin -2.4034376","Annotations":"Zapotinin [ C18 H16 O6, overall=66.97, db=66.97, Lipid ID=LMPK12110090, METLIN ID=48526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Zapotinin -2.4034376","Ionization mode":"-","Mass":"328.0944","Retention Time":"2.4034376","Score":"66.97","KEGG ID":"","MS1 Composite Spectrum":"(327.0875, 14085.64)(328.0904, 2734.36)(329.0803, 1854.15)(387.1106, 1773.45)(373.0917, 987.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O6","Frequency":"16","HMP ID":"","LMP ID":"LMPK12110090"},{"Metabolite":"(E)-2-Butenyl-4-methyl-threonine","Annotations":"(E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=54.06, db=54.06, 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","Ionization mode":"-","Mass":"187.1211","Retention Time":"1.5299332","Score":"54.06","KEGG ID":"C12029","MS1 Composite Spectrum":"(186.1136, 7299.88)(187.112, 1600.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1-(4'-Hydroxyphenyl)ethanol","Annotations":"1-(4'-Hydroxyphenyl)ethanol [ C8 H10 O2, overall=85.84, db=85.84, CAS ID=2380-91-8, KEGG ID=C13638, METLIN ID=69613 ]","CAS Number":"2380-91-8","ChEBI ID":"","Compound Name":"1-(4'-Hydroxyphenyl)ethanol","Ionization mode":"-","Mass":"138.0678","Retention Time":"1.2492001","Score":"85.84","KEGG ID":"C13638","MS1 Composite Spectrum":"(137.0604, 37408.86)(138.0638, 3922.97)(197.0819, 3314.85)(183.0625, 610.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1079.8333@5.697467","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1079.8333@5.697467","Ionization mode":"-","Mass":"1079.8333","Retention Time":"5.697467","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1114.803, 1976.79)(1115.79, 1005.05)(1078.8241, 1658.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1174.8044@5.6804667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1174.8044@5.6804667","Ionization mode":"-","Mass":"1174.8044","Retention Time":"5.6804667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1173.7966, 2947.9)(1174.783, 2083.24)(1175.7726, 1270.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1387.7621@5.695867","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1387.7621@5.695867","Ionization mode":"-","Mass":"1387.7621","Retention Time":"5.695867","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1386.7548, 2279.17)(1387.7502, 1307.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1399.0435@2.3020668","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1399.0435@2.3020668","Ionization mode":"-","Mass":"1399.0435","Retention Time":"2.3020668","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1398.0363, 913.39)(1399.0349, 1084.89)(1400.0275, 992.76)(1401.0344, 887.71)(1444.0375, 591.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1414.79@2.3102","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1414.79@2.3102","Ionization mode":"-","Mass":"1414.79","Retention Time":"2.3102","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1413.7828, 1688.97)(1414.7977, 1311.36)(1415.7972, 958.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1426.0465@2.3322666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.0465@2.3322666","Ionization mode":"-","Mass":"1426.0465","Retention Time":"2.3322666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.0382, 1691.34)(1426.0413, 1782.91)(1427.0327, 2291.0)(1428.0331, 2105.27)(1429.032, 1542.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1426.5428@2.3390665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.5428@2.3390665","Ionization mode":"-","Mass":"1426.5428","Retention Time":"2.3390665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.5361, 933.75)(1426.5376, 1211.61)(1427.5311, 1246.35)(1428.5312, 735.35)(1429.5367, 545.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1433.0859@5.6954665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1433.0859@5.6954665","Ionization mode":"-","Mass":"1433.0859","Retention Time":"5.6954665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1432.0822, 2122.98)(1433.0807, 1050.62)(1478.0714, 1443.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1496.403@5.6952667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1496.403@5.6952667","Ionization mode":"-","Mass":"1496.403","Retention Time":"5.6952667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1495.3972, 2484.38)(1496.3978, 925.24)(1541.3988, 1160.01)(1542.3798, 899.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"194.9867@2.3229332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"194.9867@2.3229332","Ionization mode":"-","Mass":"194.9867","Retention Time":"2.3229332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(193.9792, 5938.48)(194.9845, 756.12)(195.9763, 7942.67)(424.9459, 1373.63)(425.9496, 735.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate","Annotations":"3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate [ C31 H33 O18, overall=46.64, db=46.64, Lipid ID=LMPK12010067, METLIN ID=46834 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate","Ionization mode":"-","Mass":"694.1754","Retention Time":"1.4264","Score":"46.64","KEGG ID":"","MS1 Composite Spectrum":"(693.1676, 5555.09)(694.1705, 2120.91)(695.1654, 5294.8)(696.1679, 1666.58)(697.164, 2307.72)(753.1838, 1099.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H33 O18","Frequency":"15","HMP ID":"","LMP ID":"LMPK12010067"},{"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=78.59, db=78.59, METLIN ID=43065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid","Ionization mode":"-","Mass":"448.3178","Retention Time":"1.3197333","Score":"78.59","KEGG ID":"","MS1 Composite Spectrum":"(447.3108, 6855.98)(448.3139, 2089.53)(507.3279, 565.26)(493.3156, 2267.14)(494.3183, 1133.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfolactone -2.3354669","Annotations":"4-Sulfolactone [ C6 H6 O7 S, overall=32.92, db=32.92, KEGG ID=C06676, METLIN ID=66488 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfolactone -2.3354669","Ionization mode":"-","Mass":"221.9816","Retention Time":"2.3354669","Score":"32.92","KEGG ID":"C06676","MS1 Composite Spectrum":"(256.9542, 542.28)(220.9744, 2244.5)(280.9978, 1426.08)(266.9797, 8534.48)(267.9787, 1185.39)(268.9659, 1181.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O7 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"71.9533@2.3389332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"71.9533@2.3389332","Ionization mode":"-","Mass":"71.9533","Retention Time":"2.3389332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(106.9234, 1618.98)(70.9461, 6838.99)(71.9509, 544.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"73.9506@2.3325336","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"73.9506@2.3325336","Ionization mode":"-","Mass":"73.9506","Retention Time":"2.3325336","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(108.9196, 1530.22)(72.9433, 2762.9)(73.9395, 922.42)(118.9501, 510.58)(182.8732, 835.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"945.0198@2.2336667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"945.0198@2.2336667","Ionization mode":"-","Mass":"945.0198","Retention Time":"2.2336667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(944.0131, 1984.35)(945.0136, 1869.25)(946.0092, 1939.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"9-Hydroxyrisperidone -1.6941334","Annotations":"9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.01, db=79.01, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone -1.6941334","Ionization mode":"-","Mass":"486.2285","Retention Time":"1.6941334","Score":"79.01","KEGG ID":"","MS1 Composite Spectrum":"(485.2209, 10982.32)(486.2253, 3151.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Cys -5.786266","Annotations":"Asp Cys [ C7 H12 N2 O5 S, overall=97.41, db=97.41, METLIN ID=23954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Cys -5.786266","Ionization mode":"-","Mass":"236.047","Retention Time":"5.786266","Score":"97.41","KEGG ID":"","MS1 Composite Spectrum":"(235.0396, 21198.06)(236.0432, 2166.25)(237.0374, 1474.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H13 Cl2 O6 S","Annotations":"[ C13 H13 Cl2 O6 S, overall=36.31, db=0.00, mfg=72.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H13 Cl2 O6 S","Ionization mode":"-","Mass":"366.9804","Retention Time":"1.5259999","Score":"36.31","KEGG ID":"","MS1 Composite Spectrum":"(401.9497, 2260.67)(402.9579, 524.33)(403.9475, 2418.71)(365.9734, 3572.73)(366.9723, 969.92)(367.97, 2335.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 Cl2 O6 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H3 N S3","Annotations":"[ C14 H3 N S3, overall=41.81, db=0.00, mfg=83.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H3 N S3","Ionization mode":"-","Mass":"280.9422","Retention Time":"3.090867","Score":"41.81","KEGG ID":"","MS1 Composite Spectrum":"(279.9349, 20388.71)(280.936, 3820.16)(281.9358, 2182.87)(325.9438, 540.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H3 N S3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H2 O17 -5.957733","Annotations":"[ C15 H2 O17, overall=37.34, db=0.00, mfg=74.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H2 O17 -5.957733","Ionization mode":"-","Mass":"453.9297","Retention Time":"5.957733","Score":"37.34","KEGG ID":"","MS1 Composite Spectrum":"(452.9222, 5782.07)(453.9244, 639.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H2 O17","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H3 N4 O S3","Annotations":"[ C15 H3 N4 O S3, overall=39.60, db=0.00, mfg=79.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H3 N4 O S3","Ionization mode":"-","Mass":"350.9464","Retention Time":"1.2332667","Score":"39.6","KEGG ID":"","MS1 Composite Spectrum":"(349.94, 13300.48)(350.9377, 2775.48)(351.9353, 1226.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H3 N4 O S3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H32 N16","Annotations":"[ C15 H32 N16, overall=40.50, db=0.00, mfg=81.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H32 N16","Ionization mode":"-","Mass":"436.2985","Retention Time":"1.3381333","Score":"40.5","KEGG ID":"","MS1 Composite Spectrum":"(471.2692, 4280.84)(472.2703, 1694.7)(473.2728, 1726.21)(435.2915, 10097.45)(436.2952, 2509.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H32 N16","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H34 N7 O2 -1.6490667","Annotations":"[ C20 H34 N7 O2, overall=48.86, db=0.00, mfg=97.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H34 N7 O2 -1.6490667","Ionization mode":"-","Mass":"404.2768","Retention Time":"1.6490667","Score":"48.86","KEGG ID":"","MS1 Composite Spectrum":"(439.2456, 854.78)(403.2696, 8426.21)(404.2732, 2271.73)(405.2738, 303.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 N7 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H Cl N O13 S5","Annotations":"[ C21 H Cl N O13 S5, overall=38.86, db=0.00, mfg=77.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H Cl N O13 S5","Ionization mode":"-","Mass":"669.7739","Retention Time":"5.77","Score":"38.86","KEGG ID":"","MS1 Composite Spectrum":"(704.7516, 552.0)(668.7666, 3891.68)(669.7689, 956.63)(670.7656, 2482.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H Cl N O13 S5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 N2 O3 S","Annotations":"[ C3 H2 N2 O3 S, overall=34.81, db=0.00, mfg=69.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 N2 O3 S","Ionization mode":"-","Mass":"145.9772","Retention Time":"2.2779999","Score":"34.81","KEGG ID":"","MS1 Composite Spectrum":"(180.9458, 1521.65)(144.97, 5030.69)(145.9775, 651.78)(146.9699, 373.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 N2 O3 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H38 Cl2 N O2 S2","Annotations":"[ C48 H38 Cl2 N O2 S2, overall=43.04, db=0.00, mfg=86.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H38 Cl2 N O2 S2","Ionization mode":"-","Mass":"794.176","Retention Time":"1.0228","Score":"43.04","KEGG ID":"","MS1 Composite Spectrum":"(793.1679, 2706.45)(794.1694, 1772.2)(795.1654, 2825.69)(796.1648, 1664.79)(797.1508, 1162.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H38 Cl2 N O2 S2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H35 Cl N5 S2","Annotations":"[ C50 H35 Cl N5 S2, overall=46.90, db=0.00, mfg=93.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H35 Cl N5 S2","Ionization mode":"-","Mass":"804.2034","Retention Time":"1.0228","Score":"46.9","KEGG ID":"","MS1 Composite Spectrum":"(803.1957, 6122.26)(804.1971, 4188.71)(805.1961, 3952.3)(806.195, 1607.84)(807.1902, 882.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H35 Cl N5 S2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C53 H41 Cl N5 S3","Annotations":"[ C53 H41 Cl N5 S3, overall=45.91, db=0.00, mfg=91.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C53 H41 Cl N5 S3","Ionization mode":"-","Mass":"878.2217","Retention Time":"1.0182667","Score":"45.91","KEGG ID":"","MS1 Composite Spectrum":"(877.2144, 3918.16)(878.2157, 3075.2)(879.2142, 2897.66)(880.2147, 1386.31)(881.2132, 649.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H41 Cl N5 S3","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H6 N4 O S4","Annotations":"[ C6 H6 N4 O S4, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H6 N4 O S4","Ionization mode":"-","Mass":"277.9434","Retention Time":"7.268867","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(276.9367, 3273.2)(277.9375, 1436.22)(278.9346, 1987.8)(336.9564, 1673.01)(322.941, 6124.29)(323.9416, 2387.4)(324.9396, 2606.95)(325.9402, 126.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O S4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorobenside -2.2506666","Annotations":"Chlorobenside [ C13 H10 Cl2 S, overall=32.99, db=32.99, CAS ID=103-17-3, KEGG ID=C14584, METLIN ID=70179 ]","CAS Number":"103-17-3","ChEBI ID":"","Compound Name":"Chlorobenside -2.2506666","Ionization mode":"-","Mass":"267.987","Retention Time":"2.2506666","Score":"32.99","KEGG ID":"C14584","MS1 Composite Spectrum":"(266.9797, 8516.71)(267.9745, 1091.76)(268.97, 1010.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Cl2 S","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Cinnavalininate","Annotations":"Cinnavalininate [ C14 H8 N2 O6, overall=21.32, db=21.32, KEGG ID=C05640, METLIN ID=58205, HMP ID=HMDB04078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinnavalininate","Ionization mode":"-","Mass":"300.0373","Retention Time":"1.0638667","Score":"21.32","KEGG ID":"C05640","MS1 Composite Spectrum":"(299.029, 13178.19)(300.0331, 3807.52)(301.0167, 3676.41)(345.0315, 1607.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 N2 O6","Frequency":"15","HMP ID":"HMDB04078","LMP ID":""},{"Metabolite":"Diphenylcarbazide","Annotations":"Diphenylcarbazide [ C13 H14 N4 O, overall=94.20, db=94.20, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ]","CAS Number":"140-22-7","ChEBI ID":"","Compound Name":"Diphenylcarbazide","Ionization mode":"-","Mass":"242.1153","Retention Time":"1.5335332","Score":"94.2","KEGG ID":"C11232","MS1 Composite Spectrum":"(277.0886, 583.01)(241.1087, 120939.26)(242.112, 16131.76)(243.1193, 3255.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol","Annotations":"D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol [ C73 H122 O22 P2, overall=62.28, db=62.28, KEGG ID=C19855, METLIN ID=73396 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol","Ionization mode":"-","Mass":"1412.7935","Retention Time":"2.3136666","Score":"62.28","KEGG ID":"C19855","MS1 Composite Spectrum":"(1411.7894, 1268.08)(1412.7896, 1510.44)(1413.784, 1465.74)(1414.7858, 493.25)(1415.7854, 678.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C73 H122 O22 P2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal","Annotations":"Endothal [ C8 H10 O5, overall=45.13, db=45.13, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal","Ionization mode":"-","Mass":"232.0587","Retention Time":"0.8892667","Score":"45.13","KEGG ID":"C18724","MS1 Composite Spectrum":"(463.1095, 8809.45)(464.1126, 1888.74)(465.1133, 1617.49)(231.0517, 15087.76)(232.0575, 5642.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Epicatechin 5,7,3'-trimethyl ether","Annotations":"Epicatechin 5,7,3'-trimethyl ether [ C18 H20 O6, overall=96.29, db=96.29, Lipid ID=LMPK12020147, METLIN ID=47363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5,7,3'-trimethyl ether","Ionization mode":"-","Mass":"332.126","Retention Time":"1.3994668","Score":"96.29","KEGG ID":"","MS1 Composite Spectrum":"(367.0992, 899.44)(331.1187, 14222.87)(332.1221, 2529.65)(333.1246, 823.98)(377.1234, 2621.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O6","Frequency":"15","HMP ID":"","LMP ID":"LMPK12020147"},{"Metabolite":"L-Urobilin -1.5023334","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=99.57, db=99.57, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin -1.5023334","Ionization mode":"-","Mass":"594.3407","Retention Time":"1.5023334","Score":"99.57","KEGG ID":"C05793","MS1 Composite Spectrum":"(1187.6748, 1608.86)(629.31, 18930.06)(630.3128, 7074.82)(631.3089, 7184.64)(632.3096, 2487.01)(633.3095, 474.67)(593.3341, 99268.68)(594.3372, 36495.34)(595.3398, 7979.24)(596.343, 1446.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"15","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy","Annotations":"MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy [ C22 H34 O4 S, overall=98.02, db=98.02, Lipid ID=LMST03020012, METLIN ID=41953 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy","Ionization mode":"-","Mass":"454.2384","Retention Time":"0.90066665","Score":"98.02","KEGG ID":"","MS1 Composite Spectrum":"(453.2311, 88152.84)(454.2345, 24079.08)(455.233, 7182.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 O4 S","Frequency":"15","HMP ID":"","LMP ID":"LMST03020012"},{"Metabolite":"Multifidol -1.2563999","Annotations":"Multifidol [ C11 H14 O4, overall=95.22, db=95.22, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ]","CAS Number":"125074-06-8","ChEBI ID":"","Compound Name":"Multifidol -1.2563999","Ionization mode":"-","Mass":"210.089","Retention Time":"1.2563999","Score":"95.22","KEGG ID":"C10709","MS1 Composite Spectrum":"(245.0598, 1340.86)(209.082, 48405.18)(210.0849, 5913.32)(211.093, 1677.59)(255.0882, 922.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O4","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate","Annotations":"Phenyl acetate [ C8 H8 O2, overall=18.73, db=18.73, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate","Ionization mode":"-","Mass":"136.0524","Retention Time":"1.1441998","Score":"18.73","KEGG ID":"C00548","MS1 Composite Spectrum":"(271.1009, 972.89)(331.1193, 1566.2)(135.045, 2761.22)(136.0436, 737.52)(137.0417, 1147.07)(195.0628, 2134.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Secogalioside -0.94873327","Annotations":"Secogalioside [ C17 H24 O12, overall=84.40, db=84.40, CAS ID=61774-57-0, KEGG ID=C11674, METLIN ID=69151 ]","CAS Number":"61774-57-0","ChEBI ID":"","Compound Name":"Secogalioside -0.94873327","Ionization mode":"-","Mass":"233.0664","Retention Time":"0.94873327","Score":"84.4","KEGG ID":"C11674","MS1 Composite Spectrum":"(465.1252, 22883.17)(466.1284, 5291.86)(467.129, 3176.99)(232.0596, 16457.03)(233.0622, 2847.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O12","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Sudan Red 7B","Annotations":"Sudan Red 7B [ C24 H21 N5, overall=48.50, db=48.50, CAS ID=6368-72-5, KEGG ID=C19529, METLIN ID=73208 ]","CAS Number":"6368-72-5","ChEBI ID":"","Compound Name":"Sudan Red 7B","Ionization mode":"-","Mass":"425.1843","Retention Time":"0.9518667","Score":"48.5","KEGG ID":"C19529","MS1 Composite Spectrum":"(424.177, 3406.21)(425.1866, 1658.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H21 N5","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Tropolone -1.0264","Annotations":"Tropolone [ C7 H6 O2, overall=81.63, db=81.63, CAS ID=533-75-5, KEGG ID=C15474, METLIN ID=70933 ]","CAS Number":"533-75-5","ChEBI ID":"","Compound Name":"Tropolone -1.0264","Ionization mode":"-","Mass":"122.0369","Retention Time":"1.0264","Score":"81.63","KEGG ID":"C15474","MS1 Composite Spectrum":"(121.0297, 16621.96)(122.0315, 1621.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O2","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"Vinyl fluoride","Annotations":"Vinyl fluoride [ C2 H3 F, overall=55.71, db=55.71, CAS ID=75-02-5, KEGG ID=C19185, METLIN ID=72914 ]","CAS Number":"75-02-5","ChEBI ID":"","Compound Name":"Vinyl fluoride","Ionization mode":"-","Mass":"92.0293","Retention Time":"1.0272667","Score":"55.71","KEGG ID":"C19185","MS1 Composite Spectrum":"(91.022, 16901.21)(92.0236, 1776.28)(93.019, 542.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H3 F","Frequency":"15","HMP ID":"","LMP ID":""},{"Metabolite":"1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol","Annotations":"1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol [ C11 H10 Cl2 N2 O, overall=43.77, db=43.77, CAS ID=24155-42-8, METLIN ID=1286 ]","CAS Number":"24155-42-8","ChEBI ID":"","Compound Name":"1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol","Ionization mode":"-","Mass":"302.0237","Retention Time":"1.1114999","Score":"43.77","KEGG ID":"","MS1 Composite Spectrum":"(301.0143, 5628.44)(302.0105, 1937.15)(303.0125, 1105.74)(347.013, 1415.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 Cl2 N2 O","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1038.831@5.682286","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1038.831@5.682286","Ionization mode":"-","Mass":"1038.831","Retention Time":"5.682286","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1037.8254, 3855.79)(1038.8173, 1139.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.2933571","Annotations":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=97.32, db=97.32, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ]","CAS Number":"60410-89-1","ChEBI ID":"","Compound Name":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.2933571","Ionization mode":"-","Mass":"320.1986","Retention Time":"1.2933571","Score":"97.32","KEGG ID":"C09685","MS1 Composite Spectrum":"(319.1913, 57516.59)(320.1945, 10992.75)(321.2013, 2241.57)(365.1963, 1236.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1140.8112@5.6804996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1140.8112@5.6804996","Ionization mode":"-","Mass":"1140.8112","Retention Time":"5.6804996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1139.8038, 3136.71)(1140.789, 1589.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1167.7979@5.7069287","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1167.7979@5.7069287","Ionization mode":"-","Mass":"1167.7979","Retention Time":"5.7069287","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1166.7893, 5922.98)(1167.7878, 1289.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1372.5361@2.3447144","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1372.5361@2.3447144","Ionization mode":"-","Mass":"1372.5361","Retention Time":"2.3447144","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1371.5323, 764.03)(1372.531, 773.37)(1373.5306, 1155.15)(1374.5381, 432.06)(1375.5248, 462.28)(1417.5419, 939.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1373.539@2.2477858","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1373.539@2.2477858","Ionization mode":"-","Mass":"1373.539","Retention Time":"2.2477858","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1372.5317, 1276.57)(1373.5322, 1387.53)(1374.5292, 1141.53)(1432.544, 660.66)(1433.5435, 699.24)(1418.5433, 751.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1414.289@2.3144286","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1414.289@2.3144286","Ionization mode":"-","Mass":"1414.289","Retention Time":"2.3144286","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1413.2819, 1331.48)(1414.2812, 1309.39)(1415.2542, 1276.15)(1416.2559, 997.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"1546.3975@5.691143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1546.3975@5.691143","Ionization mode":"-","Mass":"1546.3975","Retention Time":"5.691143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1545.3939, 1723.2)(1546.3909, 1514.81)(1591.3857, 1533.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate -2.7582858","Annotations":"2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=53.72, db=53.72, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-C-Methyl-D-erythritol 4-phosphate -2.7582858","Ionization mode":"-","Mass":"216.0401","Retention Time":"2.7582858","Score":"53.72","KEGG ID":"C11434","MS1 Composite Spectrum":"(215.033, 51614.09)(216.0364, 3784.87)(217.0303, 17279.72)(218.0346, 1302.28)(261.0379, 1390.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 O7 P","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Hydroxy-2,4',6'-trimethoxychalcone","Annotations":"2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=95.65, db=95.65, Lipid ID=LMPK12120205, METLIN ID=52009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-2,4',6'-trimethoxychalcone","Ionization mode":"-","Mass":"314.1151","Retention Time":"1.1178571","Score":"95.65","KEGG ID":"","MS1 Composite Spectrum":"(349.0853, 10068.99)(350.0889, 2468.84)(351.0832, 4252.58)(352.0913, 745.59)(353.0988, 442.8)(313.1081, 27520.95)(314.1115, 6432.92)(315.1173, 1275.04)(373.1276, 2011.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O5","Frequency":"14","HMP ID":"","LMP ID":"LMPK12120205"},{"Metabolite":"2-Naphthalenesulfonic acid","Annotations":"2-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=55.46, db=55.46, CAS ID=120-18-3, KEGG ID=C16202, METLIN ID=71144 ]","CAS Number":"120-18-3","ChEBI ID":"","Compound Name":"2-Naphthalenesulfonic acid","Ionization mode":"-","Mass":"208.0197","Retention Time":"2.4050715","Score":"55.46","KEGG ID":"C16202","MS1 Composite Spectrum":"(207.0125, 4263.29)(208.0184, 1042.56)(209.0045, 1109.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O3 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"34:6(16Z,19Z,22Z,25Z,28Z,31Z)","Annotations":"34:6(16Z,19Z,22Z,25Z,28Z,31Z) [ C34 H56 O2, overall=73.17, db=73.17, Lipid ID=LMFA01030842, METLIN ID=74378 ]","CAS Number":"","ChEBI ID":"","Compound Name":"34:6(16Z,19Z,22Z,25Z,28Z,31Z)","Ionization mode":"-","Mass":"556.4477","Retention Time":"1.092","Score":"73.17","KEGG ID":"","MS1 Composite Spectrum":"(555.4409, 17182.52)(556.4447, 6660.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H56 O2","Frequency":"14","HMP ID":"","LMP ID":"LMFA01030842"},{"Metabolite":"3-Deoxyguanosine","Annotations":"3-Deoxyguanosine [ C10 H13 N5 O4, overall=82.42, db=82.42, CAS ID=3608-58-0, METLIN ID=4149 ]","CAS Number":"3608-58-0","ChEBI ID":"","Compound Name":"3-Deoxyguanosine","Ionization mode":"-","Mass":"267.0968","Retention Time":"3.877857","Score":"82.42","KEGG ID":"","MS1 Composite Spectrum":"(302.0663, 1891.01)(266.0894, 22899.38)(267.0927, 3770.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylhistamine","Annotations":"4-Methylhistamine [ C6 H11 N3, overall=65.67, db=65.67, CAS ID=36507-31-0, KEGG ID=C17929, METLIN ID=71951 ]","CAS Number":"36507-31-0","ChEBI ID":"","Compound Name":"4-Methylhistamine","Ionization mode":"-","Mass":"171.0992","Retention Time":"5.828572","Score":"65.67","KEGG ID":"C17929","MS1 Composite Spectrum":"(170.0916, 13936.11)(171.096, 831.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan","Annotations":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=87.54, db=87.54, Lipid ID=LMPK12020271, METLIN ID=47487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan","Ionization mode":"-","Mass":"286.1206","Retention Time":"1.1748571","Score":"87.54","KEGG ID":"","MS1 Composite Spectrum":"(285.1135, 13987.36)(286.1163, 2582.39)(287.1008, 641.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O4","Frequency":"14","HMP ID":"","LMP ID":"LMPK12020271"},{"Metabolite":"577.9658@1.4274285","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"577.9658@1.4274285","Ionization mode":"-","Mass":"577.9658","Retention Time":"1.4274285","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(576.9574, 2300.91)(577.9583, 1430.81)(578.9549, 2801.46)(1190.9087, 2346.15)(1191.9124, 827.97)(1192.9084, 1021.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"6,8-Dihydroxypurine -2.4969285","Annotations":"6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=64.03, db=64.03, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ]","CAS Number":"13231-00-0","ChEBI ID":"","Compound Name":"6,8-Dihydroxypurine -2.4969285","Ionization mode":"-","Mass":"152.0336","Retention Time":"2.4969285","Score":"64.03","KEGG ID":"","MS1 Composite Spectrum":"(151.0261, 8962.62)(152.0346, 1377.22)(153.0274, 718.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2","Frequency":"14","HMP ID":"HMDB01182","LMP ID":""},{"Metabolite":"7-Methylxanthine","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=94.03, db=94.03, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ]","CAS Number":"552-62-5","ChEBI ID":"","Compound Name":"7-Methylxanthine","Ionization mode":"-","Mass":"166.0537","Retention Time":"1.1597143","Score":"94.03","KEGG ID":"C16353","MS1 Composite Spectrum":"(165.0422, 727574.6)(166.0453, 80970.62)(167.0477, 9154.51)(168.0522, 548.42)(211.0463, 1499.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"14","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"946.0185@2.254357","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"946.0185@2.254357","Ionization mode":"-","Mass":"946.0185","Retention Time":"2.254357","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(945.012, 1638.14)(946.0084, 1546.56)(947.01, 949.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"997.8292@5.7090716","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"997.8292@5.7090716","Ionization mode":"-","Mass":"997.8292","Retention Time":"5.7090716","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(996.8214, 10549.14)(997.8245, 1763.95)(1042.8167, 817.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Allopregnanalone sulfate","Annotations":"Allopregnanalone sulfate [ C21 H34 O5 S, overall=86.30, db=86.30, CAS ID=29621-81-6, METLIN ID=3563 ]","CAS Number":"29621-81-6","ChEBI ID":"","Compound Name":"Allopregnanalone sulfate","Ionization mode":"-","Mass":"398.213","Retention Time":"0.9220714","Score":"86.3","KEGG ID":"","MS1 Composite Spectrum":"(397.2058, 20692.55)(398.2085, 4272.94)(399.2093, 2714.16)(443.2101, 2322.87)(444.2132, 1242.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O5 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H13 N O5 S","Annotations":"[ C13 H13 N O5 S, overall=49.52, db=0.00, mfg=99.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H13 N O5 S","Ionization mode":"-","Mass":"295.0514","Retention Time":"1.3363571","Score":"49.52","KEGG ID":"","MS1 Composite Spectrum":"(589.0957, 14964.0)(590.0978, 4702.43)(591.0953, 2393.1)(294.0441, 205891.67)(295.0474, 31212.92)(296.044, 10535.21)(297.0459, 1653.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N O5 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H22 O4","Annotations":"[ C13 H22 O4, overall=38.89, db=0.00, mfg=77.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H22 O4","Ionization mode":"-","Mass":"242.1514","Retention Time":"1.4612857","Score":"38.89","KEGG ID":"","MS1 Composite Spectrum":"(483.295, 1754.59)(484.3, 962.5)(485.3078, 1245.12)(241.1441, 3887.39)(242.1483, 782.53)(301.1648, 1406.09)(287.15, 3260.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H7 N O4 S2","Annotations":"[ C17 H7 N O4 S2, overall=45.58, db=0.00, mfg=91.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H7 N O4 S2","Ionization mode":"-","Mass":"352.9825","Retention Time":"1.7057142","Score":"45.58","KEGG ID":"","MS1 Composite Spectrum":"(351.9749, 5939.13)(352.9753, 1250.87)(353.9749, 726.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H7 N O4 S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H2 Cl2 N O14 S5","Annotations":"[ C18 H2 Cl2 N O14 S5, overall=29.12, db=0.00, mfg=58.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H2 Cl2 N O14 S5","Ionization mode":"-","Mass":"685.7477","Retention Time":"5.7727857","Score":"29.12","KEGG ID":"","MS1 Composite Spectrum":"(1370.4713, 612.63)(1371.4862, 598.2)(684.7404, 3934.71)(685.7449, 665.54)(686.7406, 2201.21)(1406.4625, 730.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H2 Cl2 N O14 S5","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H27 Cl3 O13 S","Annotations":"[ C18 H27 Cl3 O13 S, overall=49.23, db=0.00, mfg=98.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H27 Cl3 O13 S","Ionization mode":"-","Mass":"588.0233","Retention Time":"1.4303571","Score":"49.23","KEGG ID":"","MS1 Composite Spectrum":"(587.0163, 50274.09)(588.0194, 10346.34)(589.0136, 47786.84)(590.0168, 10923.37)(591.0116, 18183.24)(592.0143, 4241.53)(593.0102, 3334.5)(594.0159, 629.3)(595.0142, 552.59)(633.0183, 1313.6)(634.0231, 1133.14)(635.0342, 1080.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 Cl3 O13 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H2 N2 O18 S","Annotations":"[ C20 H2 N2 O18 S, overall=30.54, db=0.00, mfg=61.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H2 N2 O18 S","Ionization mode":"-","Mass":"589.904","Retention Time":"5.984786","Score":"30.54","KEGG ID":"","MS1 Composite Spectrum":"(588.8967, 5253.78)(589.8985, 793.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H2 N2 O18 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H9 N O S","Annotations":"[ C20 H9 N O S, overall=36.52, db=0.00, mfg=73.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H9 N O S","Ionization mode":"-","Mass":"311.0426","Retention Time":"1.1906427","Score":"36.52","KEGG ID":"","MS1 Composite Spectrum":"(310.0327, 7304.55)(311.0374, 1605.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H9 N O S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H3 Cl O18 S5","Annotations":"[ C21 H3 Cl O18 S5, overall=38.76, db=0.00, mfg=77.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H3 Cl O18 S5","Ionization mode":"-","Mass":"737.7616","Retention Time":"5.769","Score":"38.76","KEGG ID":"","MS1 Composite Spectrum":"(736.7551, 3586.52)(737.7582, 873.03)(738.7535, 1774.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H3 Cl O18 S5","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H9 N O7","Annotations":"[ C28 H9 N O7, overall=44.65, db=0.00, mfg=89.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H9 N O7","Ionization mode":"-","Mass":"471.0379","Retention Time":"1.5212142","Score":"44.65","KEGG ID":"","MS1 Composite Spectrum":"(470.0307, 8926.12)(471.0333, 3409.57)(472.0359, 1120.75)(516.0342, 786.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H9 N O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H6 Cl2 N O","Annotations":"[ C3 H6 Cl2 N O, overall=23.48, db=0.00, mfg=46.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H6 Cl2 N O","Ionization mode":"-","Mass":"141.9831","Retention Time":"2.2183573","Score":"23.48","KEGG ID":"","MS1 Composite Spectrum":"(176.9524, 1528.47)(140.9756, 12534.59)(141.9762, 510.71)(142.9726, 11138.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 Cl2 N O","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H27 N2 S2","Annotations":"[ C41 H27 N2 S2, overall=42.99, db=0.00, mfg=85.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H27 N2 S2","Ionization mode":"-","Mass":"611.1611","Retention Time":"1.0106428","Score":"42.99","KEGG ID":"","MS1 Composite Spectrum":"(610.1537, 4110.76)(611.158, 2167.88)(612.1696, 6456.08)(670.1802, 2940.81)(671.1932, 1802.31)(656.1589, 3749.15)(657.16, 1630.04)(658.1632, 887.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H27 N2 S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H88 Cl N7 O2","Annotations":"[ C50 H88 Cl N7 O2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H88 Cl N7 O2","Ionization mode":"-","Mass":"853.6708","Retention Time":"5.7722135","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(888.6382, 618.72)(852.6636, 3510.38)(853.668, 961.81)(854.662, 2410.97)(855.6635, 316.85)(856.6597, 703.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H88 Cl N7 O2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C57 H30 Cl2 N6","Annotations":"[ C57 H30 Cl2 N6, overall=44.00, db=0.00, mfg=88.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C57 H30 Cl2 N6","Ionization mode":"-","Mass":"868.1934","Retention Time":"1.0162857","Score":"44","KEGG ID":"","MS1 Composite Spectrum":"(867.1861, 4286.78)(868.1874, 3478.59)(869.1828, 4290.83)(870.183, 2570.98)(871.1766, 1617.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H30 Cl2 N6","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H7 N O5 S","Annotations":"[ C6 H7 N O5 S, overall=49.06, db=0.00, mfg=98.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H7 N O5 S","Ionization mode":"-","Mass":"205.0045","Retention Time":"0.89371437","Score":"49.06","KEGG ID":"","MS1 Composite Spectrum":"(203.9973, 56933.25)(204.999, 4780.89)(205.9956, 2753.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O5 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H10 Cl2 N2 O3 S4","Annotations":"[ C7 H10 Cl2 N2 O3 S4, overall=45.59, db=0.00, mfg=91.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H10 Cl2 N2 O3 S4","Ionization mode":"-","Mass":"367.8944","Retention Time":"1.6017143","Score":"45.59","KEGG ID":"","MS1 Composite Spectrum":"(366.8871, 11693.75)(367.8916, 1830.97)(368.8844, 10520.58)(369.8875, 1659.08)(370.8816, 3295.3)(371.8871, 325.18)(426.903, 670.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 Cl2 N2 O3 S4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H8 N O4 S","Annotations":"[ C7 H8 N O4 S, overall=49.47, db=0.00, mfg=98.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H8 N O4 S","Ionization mode":"-","Mass":"202.0176","Retention Time":"1.504","Score":"49.47","KEGG ID":"","MS1 Composite Spectrum":"(236.9857, 618.37)(201.0103, 65082.18)(202.0133, 6220.46)(203.009, 3149.98)(439.0067, 790.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N O4 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H10 N O4","Annotations":"[ C8 H10 N O4, overall=44.74, db=0.00, mfg=89.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H10 N O4","Ionization mode":"-","Mass":"184.0602","Retention Time":"2.3818572","Score":"44.74","KEGG ID":"","MS1 Composite Spectrum":"(367.1061, 550.17)(219.0259, 1040.84)(183.0529, 14953.77)(184.0564, 1841.29)(185.0575, 799.05)(243.0806, 2044.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N O4","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H16 N3 O S2","Annotations":"[ C9 H16 N3 O S2, overall=42.39, db=0.00, mfg=84.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H16 N3 O S2","Ionization mode":"-","Mass":"246.0741","Retention Time":"6.0558577","Score":"42.39","KEGG ID":"","MS1 Composite Spectrum":"(245.0668, 14499.67)(246.0711, 2031.6)(305.088, 5048.45)(306.0914, 851.94)(307.0756, 729.8)(291.0715, 965.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N3 O S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H4 N2 O2 S2","Annotations":"[ C9 H4 N2 O2 S2, overall=38.58, db=0.00, mfg=77.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H4 N2 O2 S2","Ionization mode":"-","Mass":"235.972","Retention Time":"1.2047142","Score":"38.58","KEGG ID":"","MS1 Composite Spectrum":"(234.9647, 31268.17)(235.967, 6157.05)(236.9659, 1536.48)(294.9792, 1609.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 N2 O2 S2","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=77.04, db=77.04, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2","Ionization mode":"-","Mass":"324.1706","Retention Time":"2.1001427","Score":"77.04","KEGG ID":"","MS1 Composite Spectrum":"(359.1389, 1210.01)(323.162, 9312.39)(324.1637, 2166.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Epicatechin 5,7,3'-trimethyl ether -2.3925717","Annotations":"Epicatechin 5,7,3'-trimethyl ether [ C18 H20 O6, overall=27.03, db=27.03, Lipid ID=LMPK12020147, METLIN ID=47363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5,7,3'-trimethyl ether -2.3925717","Ionization mode":"-","Mass":"332.1238","Retention Time":"2.3925717","Score":"27.03","KEGG ID":"","MS1 Composite Spectrum":"(331.1164, 17606.19)(332.1203, 2728.82)(333.1143, 6710.69)(334.1171, 700.67)(335.1184, 213.36)(391.1371, 4377.12)(392.1379, 1292.27)(377.1186, 926.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O6","Frequency":"14","HMP ID":"","LMP ID":"LMPK12020147"},{"Metabolite":"Epigallocatechin","Annotations":"Epigallocatechin [ C15 H14 O7, overall=68.09, db=68.09, CAS ID=970-74-1, METLIN ID=44010 ]","CAS Number":"970-74-1","ChEBI ID":"","Compound Name":"Epigallocatechin","Ionization mode":"-","Mass":"306.0774","Retention Time":"1.1076428","Score":"68.09","KEGG ID":"","MS1 Composite Spectrum":"(305.0699, 1039387.56)(306.0733, 141013.72)(307.0703, 58051.8)(308.0731, 8060.45)(309.0771, 1650.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Gardenoside","Annotations":"Gardenoside [ C17 H24 O11, overall=63.36, db=63.36, CAS ID=24512-62-7, KEGG ID=C09779, METLIN ID=67932 ]","CAS Number":"24512-62-7","ChEBI ID":"","Compound Name":"Gardenoside","Ionization mode":"-","Mass":"225.069","Retention Time":"0.9844286","Score":"63.36","KEGG ID":"C09779","MS1 Composite Spectrum":"(449.1309, 4840.54)(450.1362, 1411.15)(224.062, 3567.75)(225.0609, 1098.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O11","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Arg Glu","Annotations":"Glu Arg Glu [ C16 H28 N6 O8, overall=67.19, db=67.19, METLIN ID=19396 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Arg Glu","Ionization mode":"-","Mass":"492.2176","Retention Time":"1.338","Score":"67.19","KEGG ID":"","MS1 Composite Spectrum":"(491.2104, 15444.24)(492.2139, 6288.57)(493.2222, 1847.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O8","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside -1.1206429","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=79.03, db=79.03, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside -1.1206429","Ionization mode":"-","Mass":"572.1741","Retention Time":"1.1206429","Score":"79.03","KEGG ID":"C09114","MS1 Composite Spectrum":"(571.1669, 14855.51)(572.1705, 5871.73)(573.1695, 2533.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"lithocholic acid sulfate","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=98.17, db=98.17, 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":"456.2541","Retention Time":"0.9212144","Score":"98.17","KEGG ID":"","MS1 Composite Spectrum":"(911.502, 6675.72)(912.505, 3793.34)(913.5032, 1878.81)(455.2468, 201316.11)(456.2501, 56233.48)(457.2489, 14598.33)(458.2516, 3347.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"14","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"Mephenesin","Annotations":"Mephenesin [ C10 H14 O3, overall=95.18, db=95.18, CAS ID=59-47-2, METLIN ID=43479 ]","CAS Number":"59-47-2","ChEBI ID":"","Compound Name":"Mephenesin","Ionization mode":"-","Mass":"182.0944","Retention Time":"1.5254999","Score":"95.18","KEGG ID":"","MS1 Composite Spectrum":"(363.18, 653.24)(181.0872, 10451.14)(182.0905, 1376.05)(241.1088, 156947.83)(242.1121, 21804.03)(243.1207, 3673.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O3","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"p-Cresol sulfate","Annotations":"p-Cresol sulfate [ C7 H8 O3 S, overall=27.30, db=27.30, CAS ID=3233-58-7, KEGG ID=C06677, METLIN ID=62391, HMP ID=HMDB11635 ]","CAS Number":"3233-58-7","ChEBI ID":"","Compound Name":"p-Cresol sulfate","Ionization mode":"-","Mass":"218.0227","Retention Time":"2.4169285","Score":"27.3","KEGG ID":"C06677","MS1 Composite Spectrum":"(217.0159, 5537.92)(218.0263, 4417.98)(219.0206, 4338.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O3 S","Frequency":"14","HMP ID":"HMDB11635","LMP ID":""},{"Metabolite":"pedilstatin","Annotations":"pedilstatin [ C30 H40 O7, overall=34.78, db=34.78, KEGG ID=C09143, METLIN ID=53688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"pedilstatin","Ionization mode":"-","Mass":"512.2796","Retention Time":"0.9992142","Score":"34.78","KEGG ID":"C09143","MS1 Composite Spectrum":"(511.2724, 4976.72)(512.277, 1628.57)(513.2862, 2172.95)(514.2876, 237.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O7","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z)) -1.3383572","Annotations":"PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=94.48, db=94.48, Lipid ID=LMGP04020013, METLIN ID=79824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/20:2(11Z,14Z)) -1.3383572","Ionization mode":"-","Mass":"806.5666","Retention Time":"1.3383572","Score":"94.48","KEGG ID":"","MS1 Composite Spectrum":"(805.5594, 16769.64)(806.5624, 9173.55)(807.5652, 3018.41)(808.572, 1191.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H81 O9 P","Frequency":"14","HMP ID":"","LMP ID":"LMGP04020013"},{"Metabolite":"phenylglycol 3-O-sulfate","Annotations":"phenylglycol 3-O-sulfate [ C8 H10 O6 S, overall=48.31, db=48.31, CAS ID=101911-70-0, METLIN ID=734 ]","CAS Number":"101911-70-0","ChEBI ID":"","Compound Name":"phenylglycol 3-O-sulfate","Ionization mode":"-","Mass":"234.0167","Retention Time":"2.201857","Score":"48.31","KEGG ID":"","MS1 Composite Spectrum":"(268.9827, 618.73)(233.0105, 3594.79)(234.0093, 1003.86)(235.014, 1916.25)(279.0111, 1221.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O6 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Rehmaionoside C","Annotations":"Rehmaionoside C [ C19 H32 O8, overall=80.64, db=80.64, KEGG ID=C17452, METLIN ID=71699 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Rehmaionoside C","Ionization mode":"-","Mass":"388.2098","Retention Time":"1.5079285","Score":"80.64","KEGG ID":"C17452","MS1 Composite Spectrum":"(387.2025, 7298.99)(388.2042, 1410.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 O8","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Tetranor-PGF1alpha","Annotations":"Tetranor-PGF1alpha [ C16 H28 O5, overall=84.35, db=84.35, Lipid ID=LMFA03010213, METLIN ID=74978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tetranor-PGF1alpha","Ionization mode":"-","Mass":"300.1933","Retention Time":"1.2264286","Score":"84.35","KEGG ID":"","MS1 Composite Spectrum":"(335.1631, 799.71)(299.1865, 16801.46)(300.1894, 3293.63)(359.2048, 711.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"14","HMP ID":"","LMP ID":"LMFA03010213"},{"Metabolite":"Thiodiacetic acid sulfoxide -1.1063572","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=99.00, db=99.00, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -1.1063572","Ionization mode":"-","Mass":"165.9939","Retention Time":"1.1063572","Score":"99","KEGG ID":"C14873","MS1 Composite Spectrum":"(330.98, 1986.83)(164.9867, 134727.06)(165.9896, 6923.4)(166.984, 6629.35)(225.0101, 17506.1)(226.0112, 2745.47)(227.0077, 1791.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -2.7902145","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=98.27, db=98.27, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -2.7902145","Ionization mode":"-","Mass":"226.0149","Retention Time":"2.7902145","Score":"98.27","KEGG ID":"C14873","MS1 Composite Spectrum":"(451.0213, 1215.28)(225.0076, 40814.92)(226.0102, 2983.1)(227.0079, 2204.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"14","HMP ID":"","LMP ID":""},{"Metabolite":"Triterpenoid","Annotations":"Triterpenoid [ C30 H48 O7 S, overall=89.18, db=89.18, METLIN ID=7049, HMP ID=HMDB04309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triterpenoid","Ionization mode":"-","Mass":"552.3102","Retention Time":"0.9507143","Score":"89.18","KEGG ID":"","MS1 Composite Spectrum":"(551.304, 9765.61)(552.3076, 3388.52)(553.3102, 1642.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O7 S","Frequency":"14","HMP ID":"HMDB04309","LMP ID":""},{"Metabolite":"1329.0353@2.2724617","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1329.0353@2.2724617","Ionization mode":"-","Mass":"1329.0353","Retention Time":"2.2724617","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1328.0323, 1435.21)(1329.0255, 904.53)(1330.0315, 1077.2)(1331.029, 0.0)(1332.0297, 387.1)(1388.0414, 935.54)(1374.0314, 1294.55)(1375.0276, 1199.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1346.0424@2.2858462","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1346.0424@2.2858462","Ionization mode":"-","Mass":"1346.0424","Retention Time":"2.2858462","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1345.035, 1073.3)(1346.0323, 1093.84)(1347.0294, 1001.43)(1405.045, 664.02)(1391.0317, 680.51)(1392.0385, 736.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1427.5417@2.2960768","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1427.5417@2.2960768","Ionization mode":"-","Mass":"1427.5417","Retention Time":"2.2960768","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1426.5284, 1607.11)(1427.5347, 1335.68)(1428.5258, 1131.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1428.4115@5.692769","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1428.4115@5.692769","Ionization mode":"-","Mass":"1428.4115","Retention Time":"5.692769","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.4053, 2403.01)(1428.4141, 1284.96)(1473.4052, 1454.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1519.0624@5.6945376","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1519.0624@5.6945376","Ionization mode":"-","Mass":"1519.0624","Retention Time":"5.6945376","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1518.058, 2555.4)(1519.0662, 1038.94)(1564.0514, 1413.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1596.7314@5.6930003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1596.7314@5.6930003","Ionization mode":"-","Mass":"1596.7314","Retention Time":"5.6930003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1631.705, 1879.77)(1632.71, 1215.66)(1595.7192, 1459.48)(1596.7148, 972.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1632.3802@5.6923075","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1632.3802@5.6923075","Ionization mode":"-","Mass":"1632.3802","Retention Time":"5.6923075","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1631.373, 2227.38)(1632.3818, 1059.56)(1677.3655, 1373.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1'-Acetoxyeugenol acetate","Annotations":"1'-Acetoxyeugenol acetate [ C14 H16 O5, overall=43.10, db=43.10, CAS ID=53890-24-7, KEGG ID=C10427, METLIN ID=68319 ]","CAS Number":"53890-24-7","ChEBI ID":"","Compound Name":"1'-Acetoxyeugenol acetate","Ionization mode":"-","Mass":"264.0974","Retention Time":"1.5278461","Score":"43.1","KEGG ID":"C10427","MS1 Composite Spectrum":"(527.187, 652.77)(299.0646, 1828.04)(263.0902, 6514.66)(264.0921, 1484.12)(265.0868, 661.63)(323.1111, 627.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1-Naphthalenesulfonic acid","Annotations":"1-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=63.74, db=63.74, CAS ID=85-47-2, KEGG ID=C16201, METLIN ID=71143 ]","CAS Number":"85-47-2","ChEBI ID":"","Compound Name":"1-Naphthalenesulfonic acid","Ionization mode":"-","Mass":"208.0197","Retention Time":"1.0553076","Score":"63.74","KEGG ID":"C16201","MS1 Composite Spectrum":"(207.0124, 6187.15)(208.0197, 1157.27)(209.0098, 1243.0)(451.0049, 930.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O3 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone","Annotations":"2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone [ C21 H20 O4, overall=56.47, db=56.47, Lipid ID=LMPK12120233, METLIN ID=52037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone","Ionization mode":"-","Mass":"336.1361","Retention Time":"1.1096923","Score":"56.47","KEGG ID":"","MS1 Composite Spectrum":"(671.2663, 1348.96)(335.1278, 1557.88)(336.1325, 883.08)(395.1439, 628.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O4","Frequency":"13","HMP ID":"","LMP ID":"LMPK12120233"},{"Metabolite":"20-hydroxy-PGE2","Annotations":"20-hydroxy-PGE2 [ C20 H32 O6, overall=96.91, db=96.91, Lipid ID=LMFA03010014, METLIN ID=36096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20-hydroxy-PGE2","Ionization mode":"-","Mass":"368.2196","Retention Time":"1.5738461","Score":"96.91","KEGG ID":"","MS1 Composite Spectrum":"(403.1891, 7513.91)(404.1917, 1953.9)(405.1868, 2547.88)(367.2123, 30657.71)(368.2158, 5718.13)(369.2207, 964.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O6","Frequency":"13","HMP ID":"","LMP ID":"LMFA03010014"},{"Metabolite":"217.8613@7.642539","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"217.8613@7.642539","Ionization mode":"-","Mass":"217.8613","Retention Time":"7.642539","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(216.8537, 5231.54)(217.8548, 1773.65)(218.8541, 676.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"2-Pyridyl hydroxymethane sulfonic acid -1.5127691","Annotations":"2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=98.85, db=98.85, KEGG ID=C11327, METLIN ID=68992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Pyridyl hydroxymethane sulfonic acid -1.5127691","Ionization mode":"-","Mass":"189.0095","Retention Time":"1.5127691","Score":"98.85","KEGG ID":"C11327","MS1 Composite Spectrum":"(188.0022, 41729.51)(189.0053, 3598.88)(190.0012, 2374.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O4 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"3-?-hydroxyandrost-5-en-17-one sulfate","Annotations":"3-?-hydroxyandrost-5-en-17-one sulfate [ C19 H28 O5 S, overall=98.33, db=98.33, CAS ID=, METLIN ID=4095 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-?-hydroxyandrost-5-en-17-one sulfate","Ionization mode":"-","Mass":"414.1711","Retention Time":"0.8996923","Score":"98.33","KEGG ID":"","MS1 Composite Spectrum":"(827.336, 2715.4)(828.3366, 1104.84)(413.1638, 97268.56)(414.1672, 22157.17)(415.1664, 6562.38)(416.1689, 1301.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate","Annotations":"3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=68.56, db=68.56, Lipid ID=LMST05020022, METLIN ID=57974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3b,16a-Dihydroxyandrostenone sulfate","Ionization mode":"-","Mass":"384.1602","Retention Time":"0.9422308","Score":"68.56","KEGG ID":"","MS1 Composite Spectrum":"(383.1531, 10748.52)(384.157, 2945.19)(443.1737, 4672.98)(444.1763, 1073.93)(429.1574, 756.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6 S","Frequency":"13","HMP ID":"","LMP ID":"LMST05020022"},{"Metabolite":"4-Hydroxy-2-quinolone -1.879154","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=99.88, db=99.88, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -1.879154","Ionization mode":"-","Mass":"161.0477","Retention Time":"1.879154","Score":"99.88","KEGG ID":"C16716","MS1 Composite Spectrum":"(321.0836, 1222.21)(160.0405, 58148.32)(161.0445, 6611.04)(206.0459, 154340.64)(207.0493, 17591.38)(208.0518, 2261.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"5-(3-Buten-1-ynyl)-2,2'-bithiophene","Annotations":"5-(3-Buten-1-ynyl)-2,2'-bithiophene [ C12 H8 S2, overall=69.89, db=69.89, CAS ID=1134-61-8, KEGG ID=C08397, METLIN ID=66940 ]","CAS Number":"1134-61-8","ChEBI ID":"","Compound Name":"5-(3-Buten-1-ynyl)-2,2'-bithiophene","Ionization mode":"-","Mass":"262.0121","Retention Time":"2.2013078","Score":"69.89","KEGG ID":"C08397","MS1 Composite Spectrum":"(261.0048, 9134.25)(262.0069, 3486.67)(263.0027, 6273.85)(264.0039, 571.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 S2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"5-Fluoromuconolactone","Annotations":"5-Fluoromuconolactone [ C6 H5 F O4, overall=56.09, db=56.09, KEGG ID=C16477, METLIN ID=71218 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Fluoromuconolactone","Ionization mode":"-","Mass":"160.016","Retention Time":"2.0456922","Score":"56.09","KEGG ID":"C16477","MS1 Composite Spectrum":"(159.0087, 5853.1)(219.0291, 929.04)(205.0146, 10175.43)(206.0198, 790.66)(207.0135, 1339.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 F O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"5-O-Methylvisamminol","Annotations":"5-O-Methylvisamminol [ C16 H18 O5, overall=74.59, db=74.59, Lipid ID=LMPK13110002, KEGG ID=C09016, METLIN ID=41036 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-O-Methylvisamminol","Ionization mode":"-","Mass":"290.1151","Retention Time":"1.2524617","Score":"74.59","KEGG ID":"C09016","MS1 Composite Spectrum":"(579.2254, 812.65)(325.0878, 837.35)(289.1079, 4091.1)(290.1098, 961.92)(349.13, 1102.46)(615.1981, 978.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O5","Frequency":"13","HMP ID":"","LMP ID":"LMPK13110002"},{"Metabolite":"646.1375@1.0756923","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"646.1375@1.0756923","Ionization mode":"-","Mass":"646.1375","Retention Time":"1.0756923","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(645.1292, 1717.87)(646.1289, 1295.96)(647.1251, 1814.56)(648.1285, 785.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid -1.8697693","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=98.90, db=98.90, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -1.8697693","Ionization mode":"-","Mass":"488.2441","Retention Time":"1.8697693","Score":"98.9","KEGG ID":"","MS1 Composite Spectrum":"(487.237, 9593.66)(488.2402, 2596.05)(489.2386, 897.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"13","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"80.9645@3.090154","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"80.9645@3.090154","Ionization mode":"-","Mass":"80.9645","Retention Time":"3.090154","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(79.9574, 20943.84)(80.9651, 1611.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"13","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=74.37, db=74.37, KEGG ID=C14834, METLIN ID=35864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-epoxy-13-hydroxy-11-octadecenoic acid","Ionization mode":"-","Mass":"312.2284","Retention Time":"1.1334615","Score":"74.37","KEGG ID":"C14834","MS1 Composite Spectrum":"(347.1996, 1048.93)(311.221, 8019.4)(312.2265, 1671.24)(371.2432, 673.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylshikonin -1.1595384","Annotations":"Acetylshikonin [ C18 H18 O6, overall=81.26, db=81.26, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin -1.1595384","Ionization mode":"-","Mass":"330.1104","Retention Time":"1.1595384","Score":"81.26","KEGG ID":"C17413","MS1 Composite Spectrum":"(365.0807, 1880.5)(329.1031, 13196.67)(330.1051, 2874.39)(375.108, 3711.24)(376.1106, 1009.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylshikonin -1.3303845","Annotations":"Acetylshikonin [ C18 H18 O6, overall=99.13, db=99.13, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin -1.3303845","Ionization mode":"-","Mass":"330.1102","Retention Time":"1.3303845","Score":"99.13","KEGG ID":"C17413","MS1 Composite Spectrum":"(659.2152, 1308.94)(365.0791, 2090.06)(329.103, 40707.86)(330.1061, 7593.33)(331.1096, 762.9)(389.1246, 4960.9)(390.1281, 928.17)(391.1327, 583.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Asn-Trp-OH","Annotations":"Asn-Trp-OH [ C20 H18 N4 O7, overall=58.69, db=58.69, METLIN ID=65027 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn-Trp-OH","Ionization mode":"-","Mass":"426.1161","Retention Time":"0.9773076","Score":"58.69","KEGG ID":"","MS1 Composite Spectrum":"(425.1088, 3279.11)(426.1147, 1793.39)(427.1104, 766.5)(471.1152, 879.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 N4 O7","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Auricularine","Annotations":"Auricularine [ C33 H42 N4, overall=71.86, db=71.86, CAS ID=73706-32-8, KEGG ID=C09043, METLIN ID=67378 ]","CAS Number":"73706-32-8","ChEBI ID":"","Compound Name":"Auricularine","Ionization mode":"-","Mass":"494.3423","Retention Time":"0.8333077","Score":"71.86","KEGG ID":"C09043","MS1 Composite Spectrum":"(493.3351, 11148.81)(494.3383, 4047.5)(495.344, 2157.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Boc-Asn","Annotations":"Boc-Asn [ C9 H16 N2 O5, overall=84.64, db=84.64, 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":"232.1058","Retention Time":"6.204539","Score":"84.64","KEGG ID":"C01410","MS1 Composite Spectrum":"(267.0759, 1439.9)(231.0985, 10754.08)(232.1021, 1408.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N2 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H19 Cl N16","Annotations":"[ C10 H19 Cl N16, overall=43.89, db=0.00, mfg=87.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H19 Cl N16","Ionization mode":"-","Mass":"398.1653","Retention Time":"2.432077","Score":"43.89","KEGG ID":"","MS1 Composite Spectrum":"(397.1578, 5155.09)(398.1591, 744.59)(399.1557, 1708.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 Cl N16","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H3 N4 O8 S","Annotations":"[ C10 H3 N4 O8 S, overall=44.97, db=0.00, mfg=89.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H3 N4 O8 S","Ionization mode":"-","Mass":"338.9669","Retention Time":"1.9816922","Score":"44.97","KEGG ID":"","MS1 Composite Spectrum":"(337.9596, 18627.04)(338.9614, 3467.09)(339.962, 1249.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H3 N4 O8 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H40 N9 O4 S","Annotations":"[ C15 H40 N9 O4 S, overall=35.24, db=0.00, mfg=70.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H40 N9 O4 S","Ionization mode":"-","Mass":"442.2926","Retention Time":"1.4213074","Score":"35.24","KEGG ID":"","MS1 Composite Spectrum":"(477.2559, 676.11)(441.2852, 4530.57)(442.2887, 652.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H40 N9 O4 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H36 N2 O2 S3","Annotations":"[ C16 H36 N2 O2 S3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H36 N2 O2 S3","Ionization mode":"-","Mass":"384.1952","Retention Time":"1.0719231","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(383.1891, 3325.21)(384.1879, 1522.27)(443.2077, 1022.88)(429.194, 1122.32)(430.1955, 656.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H36 N2 O2 S3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H5 Cl N3 O19","Annotations":"[ C22 H5 Cl N3 O19, overall=40.48, db=0.00, mfg=80.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H5 Cl N3 O19","Ionization mode":"-","Mass":"649.9212","Retention Time":"1.0967692","Score":"40.48","KEGG ID":"","MS1 Composite Spectrum":"(648.9139, 5001.41)(649.919, 793.29)(650.911, 1597.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H5 Cl N3 O19","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H8 Cl2 N7","Annotations":"[ C22 H8 Cl2 N7, overall=39.50, db=0.00, mfg=78.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H8 Cl2 N7","Ionization mode":"-","Mass":"440.0208","Retention Time":"1.4274615","Score":"39.5","KEGG ID":"","MS1 Composite Spectrum":"(474.9906, 8895.24)(475.9922, 3803.5)(476.9875, 10692.98)(477.9899, 2857.39)(478.9846, 5541.11)(439.0123, 5012.88)(440.0148, 1757.67)(485.0193, 6511.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H8 Cl2 N7","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H32 N4 O4 S","Annotations":"[ C23 H32 N4 O4 S, overall=44.93, db=0.00, mfg=89.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H32 N4 O4 S","Ionization mode":"-","Mass":"460.2143","Retention Time":"1.1213078","Score":"44.93","KEGG ID":"","MS1 Composite Spectrum":"(459.2078, 8627.86)(460.207, 2395.99)(461.2108, 858.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H32 N4 O4 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H17 N2 O S","Annotations":"[ C25 H17 N2 O S, overall=34.63, db=0.00, mfg=69.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H17 N2 O S","Ionization mode":"-","Mass":"393.106","Retention Time":"1.5128461","Score":"34.63","KEGG ID":"","MS1 Composite Spectrum":"(392.0987, 6281.76)(393.1019, 2144.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H17 N2 O S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H13 Cl3 N5","Annotations":"[ C26 H13 Cl3 N5, overall=41.61, db=0.00, mfg=83.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H13 Cl3 N5","Ionization mode":"-","Mass":"500.0255","Retention Time":"1.4264616","Score":"41.61","KEGG ID":"","MS1 Composite Spectrum":"(534.9971, 906.6)(499.0172, 8168.85)(500.0233, 2219.93)(501.0138, 9084.07)(502.0142, 3364.66)(503.0131, 3242.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H13 Cl3 N5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H18 Cl N8 O25 S","Annotations":"[ C30 H18 Cl N8 O25 S, overall=40.28, db=0.00, mfg=80.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H18 Cl N8 O25 S","Ionization mode":"-","Mass":"956.9793","Retention Time":"2.1696925","Score":"40.28","KEGG ID":"","MS1 Composite Spectrum":"(955.9724, 10682.13)(956.9754, 1995.21)(957.9707, 3722.99)(958.9738, 738.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H18 Cl N8 O25 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H12 N2","Annotations":"[ C31 H12 N2, overall=35.81, db=0.00, mfg=71.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H12 N2","Ionization mode":"-","Mass":"412.101","Retention Time":"0.9978462","Score":"35.81","KEGG ID":"","MS1 Composite Spectrum":"(411.0937, 3766.13)(412.0963, 1610.25)(413.0837, 628.25)(471.1145, 855.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H12 N2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H5 N5 O12 S4","Annotations":"[ C31 H5 N5 O12 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H5 N5 O12 S4","Ionization mode":"-","Mass":"766.8788","Retention Time":"5.693308","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(765.8745, 1809.1)(1568.7252, 1824.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H5 N5 O12 S4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H70 N8 O5 S5","Annotations":"[ C32 H70 N8 O5 S5, overall=41.79, db=0.00, mfg=83.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H70 N8 O5 S5","Ionization mode":"-","Mass":"806.4061","Retention Time":"1.1205386","Score":"41.79","KEGG ID":"","MS1 Composite Spectrum":"(805.3992, 2539.45)(806.404, 1054.51)(807.398, 861.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H70 N8 O5 S5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H27 N8","Annotations":"[ C34 H27 N8, overall=43.25, db=0.00, mfg=86.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H27 N8","Ionization mode":"-","Mass":"547.236","Retention Time":"1.3384615","Score":"43.25","KEGG ID":"","MS1 Composite Spectrum":"(546.2291, 6847.14)(547.2307, 3401.59)(548.2323, 994.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H27 N8","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H70 O10 S2","Annotations":"[ C42 H70 O10 S2, overall=44.72, db=0.00, mfg=89.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H70 O10 S2","Ionization mode":"-","Mass":"798.4407","Retention Time":"1.1146153","Score":"44.72","KEGG ID":"","MS1 Composite Spectrum":"(797.4332, 4550.05)(798.4367, 2086.59)(799.435, 1226.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H70 O10 S2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H29 Cl N5 S","Annotations":"[ C47 H29 Cl N5 S, overall=34.81, db=0.00, mfg=69.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H29 Cl N5 S","Ionization mode":"-","Mass":"730.1845","Retention Time":"1.0277692","Score":"34.81","KEGG ID":"","MS1 Composite Spectrum":"(729.1772, 5239.32)(730.1774, 3535.92)(731.1769, 3289.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H29 Cl N5 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H5 N3 S3","Annotations":"[ C5 H5 N3 S3, overall=37.16, db=0.00, mfg=74.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H5 N3 S3","Ionization mode":"-","Mass":"202.9648","Retention Time":"1.1106921","Score":"37.16","KEGG ID":"","MS1 Composite Spectrum":"(201.9575, 6187.71)(202.9579, 1098.69)(203.9496, 757.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N3 S3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H8 O6 S","Annotations":"[ C5 H8 O6 S, overall=49.24, db=0.00, mfg=98.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H8 O6 S","Ionization mode":"-","Mass":"196.0044","Retention Time":"0.97976935","Score":"49.24","KEGG ID":"","MS1 Composite Spectrum":"(391.0004, 4768.79)(194.9973, 231436.06)(196.0003, 15583.59)(196.9956, 11045.32)(197.9999, 1186.37)(241.0061, 798.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O6 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H3 N2 O2","Annotations":"[ C8 H3 N2 O2, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H3 N2 O2","Ionization mode":"-","Mass":"159.0195","Retention Time":"2.0595384","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(158.0121, 3950.06)(218.031, 2019.34)(204.0179, 6253.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H3 N2 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Deidaclin","Annotations":"Deidaclin [ C12 H17 N O6, overall=60.66, db=60.66, CAS ID=88824-26-4, KEGG ID=C08329, METLIN ID=66908 ]","CAS Number":"88824-26-4","ChEBI ID":"","Compound Name":"Deidaclin","Ionization mode":"-","Mass":"271.106","Retention Time":"2.2546923","Score":"60.66","KEGG ID":"C08329","MS1 Composite Spectrum":"(306.075, 3994.77)(270.0984, 8182.54)(271.095, 1748.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O6","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate -1.5624617","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=80.97, db=80.97, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate -1.5624617","Ionization mode":"-","Mass":"230.1519","Retention Time":"1.5624617","Score":"80.97","KEGG ID":"C19143","MS1 Composite Spectrum":"(459.2947, 956.76)(229.1446, 10875.02)(230.1482, 1968.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxytinidazole glucuronide","Annotations":"Hydroxytinidazole glucuronide [ C14 H21 N3 O11 S, overall=67.91, db=67.91, CAS ID=, METLIN ID=2859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxytinidazole glucuronide","Ionization mode":"-","Mass":"499.1093","Retention Time":"1.1123077","Score":"67.91","KEGG ID":"","MS1 Composite Spectrum":"(498.102, 4502.25)(499.1046, 1673.6)(500.1045, 1296.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O11 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"L-alpha-glutamyl-L-hydroxyproline","Annotations":"L-alpha-glutamyl-L-hydroxyproline [ C10 H16 N2 O6, overall=75.84, db=75.84, METLIN ID=62010, HMP ID=HMDB11161 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-alpha-glutamyl-L-hydroxyproline","Ionization mode":"-","Mass":"260.1016","Retention Time":"1.1822308","Score":"75.84","KEGG ID":"","MS1 Composite Spectrum":"(295.0642, 885.61)(259.0923, 5744.66)(260.0951, 912.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O6","Frequency":"13","HMP ID":"HMDB11161","LMP ID":""},{"Metabolite":"Liquiritigenin","Annotations":"Liquiritigenin [ C15 H12 O4, overall=98.34, db=98.34, Lipid ID=LMPK12140061, KEGG ID=C09762, METLIN ID=52551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Liquiritigenin","Ionization mode":"-","Mass":"256.0736","Retention Time":"1.1021539","Score":"98.34","KEGG ID":"C09762","MS1 Composite Spectrum":"(571.1674, 2847.65)(557.1514, 7687.54)(558.1539, 3605.32)(559.1531, 1887.15)(560.1554, 475.63)(255.0663, 49210.63)(256.0692, 8082.4)(257.0729, 1948.23)(301.0702, 2142.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 O4","Frequency":"13","HMP ID":"","LMP ID":"LMPK12140061"},{"Metabolite":"Maleic hydrazide","Annotations":"Maleic hydrazide [ C4 H4 N2 O2, overall=96.53, db=96.53, CAS ID=123-33-1, KEGG ID=C18474, METLIN ID=72280 ]","CAS Number":"123-33-1","ChEBI ID":"","Compound Name":"Maleic hydrazide","Ionization mode":"-","Mass":"112.0273","Retention Time":"1.4623845","Score":"96.53","KEGG ID":"C18474","MS1 Composite Spectrum":"(111.02, 18102.74)(112.0228, 1066.53)(113.0253, 601.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 N2 O2","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"m-Trifluoromethylhippuric acid","Annotations":"m-Trifluoromethylhippuric acid [ C10 H8 F3 N O3, overall=72.24, db=72.24, CAS ID=17794-48-8, METLIN ID=2682 ]","CAS Number":"17794-48-8","ChEBI ID":"","Compound Name":"m-Trifluoromethylhippuric acid","Ionization mode":"-","Mass":"307.0651","Retention Time":"1.6921538","Score":"72.24","KEGG ID":"","MS1 Composite Spectrum":"(306.0579, 13429.82)(307.0719, 2402.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 F3 N O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Myclozolin","Annotations":"Myclozolin [ C12 H11 Cl2 N O4, overall=54.89, db=54.89, CAS ID=54864-61-8, KEGG ID=C18921, METLIN ID=72682 ]","CAS Number":"54864-61-8","ChEBI ID":"","Compound Name":"Myclozolin","Ionization mode":"-","Mass":"303.0047","Retention Time":"6.2381535","Score":"54.89","KEGG ID":"C18921","MS1 Composite Spectrum":"(301.9974, 71450.44)(302.9992, 13887.46)(303.9995, 3908.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 Cl2 N O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Orotidine","Annotations":"Orotidine [ C10 H12 N2 O8, overall=79.82, db=79.82, CAS ID=314-50-1, KEGG ID=C01103, METLIN ID=5754, HMP ID=HMDB00788 ]","CAS Number":"314-50-1","ChEBI ID":"","Compound Name":"Orotidine","Ionization mode":"-","Mass":"288.0568","Retention Time":"6.238076","Score":"79.82","KEGG ID":"C01103","MS1 Composite Spectrum":"(287.0495, 30070.65)(288.053, 3000.37)(289.0548, 788.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O8","Frequency":"13","HMP ID":"HMDB00788","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -2.3166153","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=57.32, db=57.32, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -2.3166153","Ionization mode":"-","Mass":"165.9918","Retention Time":"2.3166153","Score":"57.32","KEGG ID":"C14873","MS1 Composite Spectrum":"(164.985, 4764.91)(165.9863, 1053.25)(166.9835, 1297.11)(366.9536, 683.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Tricyclodehydroisohumulone","Annotations":"Tricyclodehydroisohumulone [ C21 H28 O5, overall=68.60, db=68.60, CAS ID=56143-68-1, KEGG ID=C10723, METLIN ID=68527 ]","CAS Number":"56143-68-1","ChEBI ID":"","Compound Name":"Tricyclodehydroisohumulone","Ionization mode":"-","Mass":"360.1967","Retention Time":"1.3200771","Score":"68.6","KEGG ID":"C10723","MS1 Composite Spectrum":"(359.1894, 21964.93)(360.1931, 4783.58)(361.1888, 1843.49)(419.208, 679.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Tyr Phe","Annotations":"Trp Tyr Phe [ C29 H30 N4 O5, overall=83.11, db=83.11, METLIN ID=17034 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Tyr Phe","Ionization mode":"-","Mass":"574.2434","Retention Time":"1.3397692","Score":"83.11","KEGG ID":"","MS1 Composite Spectrum":"(573.2362, 10684.89)(574.2385, 4028.36)(575.239, 1868.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O5","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"W123 -1.4343846","Annotations":"W123 [ C17 H26 N2 O3, overall=96.76, db=96.76, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123 -1.4343846","Ionization mode":"-","Mass":"306.1941","Retention Time":"1.4343846","Score":"96.76","KEGG ID":"","MS1 Composite Spectrum":"(341.1631, 3678.3)(342.1659, 831.53)(343.1573, 1318.35)(305.1867, 32552.63)(306.1901, 5711.06)(307.1929, 1493.99)(351.1931, 4043.26)(352.195, 1020.71)(353.1992, 407.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Zindoxifene","Annotations":"Zindoxifene [ C21 H21 N O4, overall=54.59, db=54.59, CAS ID=86111-26-4, KEGG ID=C14745, METLIN ID=70301 ]","CAS Number":"86111-26-4","ChEBI ID":"","Compound Name":"Zindoxifene","Ionization mode":"-","Mass":"411.169","Retention Time":"0.91738456","Score":"54.59","KEGG ID":"C14745","MS1 Composite Spectrum":"(410.1618, 3124.47)(411.1687, 1450.55)(412.1608, 812.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H21 N O4","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"Zingerone","Annotations":"Zingerone [ C11 H14 O3, overall=51.88, db=51.88, CAS ID=122-48-5, KEGG ID=C17497, METLIN ID=71737 ]","CAS Number":"122-48-5","ChEBI ID":"","Compound Name":"Zingerone","Ionization mode":"-","Mass":"194.0946","Retention Time":"1.1152307","Score":"51.88","KEGG ID":"C17497","MS1 Composite Spectrum":"(387.184, 3073.64)(388.1881, 783.03)(447.2049, 1654.27)(193.0873, 4892.28)(194.0866, 1347.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O3","Frequency":"13","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate","Annotations":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate [ C5 H10 O5 S, overall=99.01, db=99.01, CAS ID=30031-63-1, METLIN ID=749 ]","CAS Number":"30031-63-1","ChEBI ID":"","Compound Name":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate","Ionization mode":"-","Mass":"228.0306","Retention Time":"1.66725","Score":"99.01","KEGG ID":"","MS1 Composite Spectrum":"(227.0232, 30928.89)(228.0268, 2478.42)(229.0213, 1587.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O5 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,7-Trimethyluric acid","Annotations":"1,3,7-Trimethyluric acid [ C8 H10 N4 O3, overall=98.59, db=98.59, CAS ID=5415-44-1, KEGG ID=C16361, METLIN ID=58099, HMP ID=HMDB02123 ]","CAS Number":"5415-44-1","ChEBI ID":"","Compound Name":"1,3,7-Trimethyluric acid","Ionization mode":"-","Mass":"210.0755","Retention Time":"1.71425","Score":"98.59","KEGG ID":"C16361","MS1 Composite Spectrum":"(209.0684, 88665.73)(210.0711, 9236.02)(211.0771, 1277.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 O3","Frequency":"12","HMP ID":"HMDB02123","LMP ID":""},{"Metabolite":"1005.6209@5.7705836","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1005.6209@5.7705836","Ionization mode":"-","Mass":"1005.6209","Retention Time":"5.7705836","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1040.5985, 710.5)(1004.6109, 1608.36)(1005.6165, 776.46)(1006.613, 1158.32)(1007.6358, 334.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1043.2505@1.0094167","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1043.2505@1.0094167","Ionization mode":"-","Mass":"1043.2505","Retention Time":"1.0094167","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1042.2411, 3508.6)(1043.2418, 2817.87)(1044.2404, 3365.81)(1045.2386, 1740.05)(1046.2297, 1580.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1072.8248@5.6774173","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1072.8248@5.6774173","Ionization mode":"-","Mass":"1072.8248","Retention Time":"5.6774173","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1071.8177, 2835.66)(1072.8096, 1560.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1147.8215@5.6850834","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1147.8215@5.6850834","Ionization mode":"-","Mass":"1147.8215","Retention Time":"5.6850834","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1182.7933, 1816.08)(1183.7914, 1048.08)(1146.8127, 1655.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1179.125@5.6901665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1179.125@5.6901665","Ionization mode":"-","Mass":"1179.125","Retention Time":"5.6901665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1178.1226, 2318.44)(1179.1262, 1193.74)(1224.1158, 1460.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"11S-hydroxy-hexadecanoic acid","Annotations":"11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=86.34, db=86.34, METLIN ID=35622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11S-hydroxy-hexadecanoic acid","Ionization mode":"-","Mass":"272.2353","Retention Time":"1.1280001","Score":"86.34","KEGG ID":"","MS1 Composite Spectrum":"(271.2277, 24931.75)(272.2311, 4497.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1301.7894@5.6944165","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1301.7894@5.6944165","Ionization mode":"-","Mass":"1301.7894","Retention Time":"5.6944165","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1336.7588, 5868.58)(1337.7623, 1235.08)(1338.7585, 986.13)(1300.7781, 1319.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1351.7837@5.6929164","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1351.7837@5.6929164","Ionization mode":"-","Mass":"1351.7837","Retention Time":"5.6929164","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1386.7543, 2578.46)(1387.7524, 1362.21)(1350.773, 950.33)(1351.7617, 826.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1401.0374@2.3385832","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1401.0374@2.3385832","Ionization mode":"-","Mass":"1401.0374","Retention Time":"2.3385832","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1400.034, 1080.24)(1401.0315, 1287.14)(1402.0289, 1179.84)(1403.0343, 421.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1415.2811@2.287","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1415.2811@2.287","Ionization mode":"-","Mass":"1415.2811","Retention Time":"2.287","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1414.2806, 1360.03)(1415.2585, 1157.47)(1416.2506, 916.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1424.0463@2.2321668","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1424.0463@2.2321668","Ionization mode":"-","Mass":"1424.0463","Retention Time":"2.2321668","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1423.0413, 910.5)(1424.0374, 1079.01)(1425.0374, 1812.56)(1426.0319, 1433.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1587.0504@5.691667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1587.0504@5.691667","Ionization mode":"-","Mass":"1587.0504","Retention Time":"5.691667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1586.0428, 2283.66)(1587.0494, 1189.35)(1632.0415, 1213.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"1-Naphthalenesulfonic acid -2.0916667","Annotations":"1-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=66.49, db=66.49, CAS ID=85-47-2, KEGG ID=C16201, METLIN ID=71143 ]","CAS Number":"85-47-2","ChEBI ID":"","Compound Name":"1-Naphthalenesulfonic acid -2.0916667","Ionization mode":"-","Mass":"208.0197","Retention Time":"2.0916667","Score":"66.49","KEGG ID":"C16201","MS1 Composite Spectrum":"(207.0124, 4451.38)(208.0173, 540.01)(209.01, 1317.71)(253.0164, 2867.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O3 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=84.56, db=84.56, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1","Ionization mode":"-","Mass":"344.2199","Retention Time":"1.4109167","Score":"84.56","KEGG ID":"","MS1 Composite Spectrum":"(343.2125, 164038.98)(344.2155, 32792.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-DP -2.916167","Annotations":"2,4-DP [ C9 H8 Cl2 O3, overall=48.14, db=48.14, CAS ID=120-36-5, KEGG ID=C11020, METLIN ID=68777 ]","CAS Number":"120-36-5","ChEBI ID":"","Compound Name":"2,4-DP -2.916167","Ionization mode":"-","Mass":"279.9888","Retention Time":"2.916167","Score":"48.14","KEGG ID":"C11020","MS1 Composite Spectrum":"(278.9812, 23468.96)(279.9827, 4168.87)(280.9817, 1565.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 Cl2 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"2',5'-Dichloro-2-biphenylol -1.1074167","Annotations":"2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=46.31, db=46.31, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ]","CAS Number":"53905-30-9","ChEBI ID":"","Compound Name":"2',5'-Dichloro-2-biphenylol -1.1074167","Ionization mode":"-","Mass":"237.9971","Retention Time":"1.1074167","Score":"46.31","KEGG ID":"C14736","MS1 Composite Spectrum":"(236.9885, 6536.14)(282.9949, 3297.14)(283.9959, 1229.6)(284.9813, 855.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 Cl2 O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"220.8533@2.116917","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"220.8533@2.116917","Ionization mode":"-","Mass":"220.8533","Retention Time":"2.116917","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(255.8223, 13275.28)(256.8264, 732.93)(257.8195, 11410.23)(258.8199, 892.79)(259.817, 4177.14)(219.846, 4678.06)(220.8493, 1058.88)(221.848, 4191.14)(222.8512, 407.86)(223.8489, 1156.43)(265.851, 3306.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"4,5-seco-Dopa","Annotations":"4,5-seco-Dopa [ C9 H11 N O6, overall=78.48, db=78.48, CAS ID=, KEGG ID=C17758, METLIN ID=64472 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,5-seco-Dopa","Ionization mode":"-","Mass":"229.0591","Retention Time":"0.7660834","Score":"78.48","KEGG ID":"C17758","MS1 Composite Spectrum":"(228.0517, 7944.85)(229.057, 992.17)(274.0577, 4825.65)(275.0609, 975.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"436.2825@1.245","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"436.2825@1.245","Ionization mode":"-","Mass":"436.2825","Retention Time":"1.245","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(435.2786, 10053.8)(436.2796, 2352.16)(437.2903, 12017.16)(438.2939, 3654.28)(439.2842, 1217.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyethinylestradiol -1.1120001","Annotations":"4-Hydroxyethinylestradiol [ C20 H24 O3, overall=58.88, db=58.88, CAS ID=50394-90-6, METLIN ID=1159 ]","CAS Number":"50394-90-6","ChEBI ID":"","Compound Name":"4-Hydroxyethinylestradiol -1.1120001","Ionization mode":"-","Mass":"312.1758","Retention Time":"1.1120001","Score":"58.88","KEGG ID":"","MS1 Composite Spectrum":"(347.1461, 588.3)(311.1685, 49854.99)(312.1716, 9614.59)(313.1714, 5156.77)(314.1738, 1396.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylumbelliferyl sulfate","Annotations":"4-Methylumbelliferyl sulfate [ C10 H8 O6 S, overall=90.38, db=90.38, CAS ID=25892-63-1, KEGG ID=C11585, METLIN ID=4083 ]","CAS Number":"25892-63-1","ChEBI ID":"","Compound Name":"4-Methylumbelliferyl sulfate","Ionization mode":"-","Mass":"302.0106","Retention Time":"3.0904167","Score":"90.38","KEGG ID":"C11585","MS1 Composite Spectrum":"(301.0031, 21036.03)(302.0056, 2022.96)(303.0016, 2161.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O6 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"506.0577@1.1045833","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"506.0577@1.1045833","Ionization mode":"-","Mass":"506.0577","Retention Time":"1.1045833","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(505.0495, 3259.32)(506.0514, 1474.0)(507.032, 6738.81)(508.0322, 2113.54)(509.0242, 2938.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid","Annotations":"5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=78.48, db=78.48, 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":"142.063","Retention Time":"1.4248333","Score":"78.48","KEGG ID":"","MS1 Composite Spectrum":"(283.1187, 6099.98)(284.1218, 1293.2)(141.0556, 2650.91)(201.0734, 705.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O3","Frequency":"12","HMP ID":"","LMP ID":"LMFA01050262"},{"Metabolite":"6-hydroxy caproic acid","Annotations":"6-hydroxy caproic acid [ C6 H12 O3, overall=87.42, db=87.42, Lipid ID=LMFA01050015, KEGG ID=C06103, METLIN ID=35397 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-hydroxy caproic acid","Ionization mode":"-","Mass":"132.0787","Retention Time":"1.3890834","Score":"87.42","KEGG ID":"C06103","MS1 Composite Spectrum":"(323.1699, 817.05)(131.0714, 40574.07)(132.0749, 3110.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O3","Frequency":"12","HMP ID":"","LMP ID":"LMFA01050015"},{"Metabolite":"71.9534@2.1950834","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"71.9534@2.1950834","Ionization mode":"-","Mass":"71.9534","Retention Time":"2.1950834","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(106.9233, 1132.45)(70.9462, 6366.03)(71.9535, 713.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"905.6834@5.7690005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"905.6834@5.7690005","Ionization mode":"-","Mass":"905.6834","Retention Time":"5.7690005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(904.6761, 2167.52)(905.6745, 853.12)(906.6764, 1485.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"944.5203@2.2829165","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"944.5203@2.2829165","Ionization mode":"-","Mass":"944.5203","Retention Time":"2.2829165","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(943.5125, 2057.42)(944.5119, 1514.64)(945.5104, 1670.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroxy-hexadecan-1,16-dioic acid","Annotations":"9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=99.68, db=99.68, Lipid ID=LMFA01170057, METLIN ID=74927 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-hexadecan-1,16-dioic acid","Ionization mode":"-","Mass":"302.2092","Retention Time":"1.2950834","Score":"99.68","KEGG ID":"","MS1 Composite Spectrum":"(301.2018, 65161.59)(302.2054, 11203.03)(303.2081, 1519.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O5","Frequency":"12","HMP ID":"","LMP ID":"LMFA01170057"},{"Metabolite":"Angolensic Acid, Methyl Ester -1.1289166","Annotations":"Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=62.36, db=62.36, CAS ID=2629-14-3, METLIN ID=43664 ]","CAS Number":"2629-14-3","ChEBI ID":"","Compound Name":"Angolensic Acid, Methyl Ester -1.1289166","Ionization mode":"-","Mass":"470.2332","Retention Time":"1.1289166","Score":"62.36","KEGG ID":"","MS1 Composite Spectrum":"(469.2264, 54979.15)(470.2295, 15950.73)(515.2327, 1376.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O7","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Azafenidin","Annotations":"Azafenidin [ C15 H13 Cl2 N3 O2, overall=61.70, db=61.70, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ]","CAS Number":"68049-83-2","ChEBI ID":"","Compound Name":"Azafenidin","Ionization mode":"-","Mass":"383.0429","Retention Time":"1.526","Score":"61.7","KEGG ID":"C10895","MS1 Composite Spectrum":"(382.0356, 7463.69)(383.0383, 2023.46)(384.0389, 743.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 Cl2 N3 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"bayogenin 3-O-cellobioside","Annotations":"bayogenin 3-O-cellobioside [ C42 H68 O15, overall=76.73, db=76.73, KEGG ID=C08932, METLIN ID=53777 ]","CAS Number":"","ChEBI ID":"","Compound Name":"bayogenin 3-O-cellobioside","Ionization mode":"-","Mass":"812.4557","Retention Time":"1.0991668","Score":"76.73","KEGG ID":"C08932","MS1 Composite Spectrum":"(811.4484, 2522.53)(812.4514, 1169.47)(813.4521, 743.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H68 O15","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Benzal chloride","Annotations":"Benzal chloride [ C7 H6 Cl2, overall=63.26, db=63.26, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ]","CAS Number":"98-87-3","ChEBI ID":"","Compound Name":"Benzal chloride","Ionization mode":"-","Mass":"159.9857","Retention Time":"7.222917","Score":"63.26","KEGG ID":"C19165","MS1 Composite Spectrum":"(158.9784, 8433.05)(159.9801, 2191.11)(160.9761, 851.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H Cl N3 O3 S","Annotations":"[ C10 H Cl N3 O3 S, overall=38.42, db=0.00, mfg=76.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H Cl N3 O3 S","Ionization mode":"-","Mass":"277.9431","Retention Time":"7.2167497","Score":"38.42","KEGG ID":"","MS1 Composite Spectrum":"(276.9361, 3783.32)(277.9377, 1155.06)(278.9348, 1704.27)(336.9563, 1852.62)(322.9411, 7400.78)(323.942, 1865.61)(324.9399, 2742.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H Cl N3 O3 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H24 O6","Annotations":"[ C15 H24 O6, overall=47.12, db=0.00, mfg=94.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H24 O6","Ionization mode":"-","Mass":"300.1574","Retention Time":"1.3555833","Score":"47.12","KEGG ID":"","MS1 Composite Spectrum":"(335.1268, 5600.86)(336.1299, 1329.48)(337.1247, 2069.31)(299.15, 35428.79)(300.1528, 6682.44)(301.1555, 2363.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H4 Cl3 N8 O4","Annotations":"[ C21 H4 Cl3 N8 O4, overall=46.17, db=0.00, mfg=92.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H4 Cl3 N8 O4","Ionization mode":"-","Mass":"536.9423","Retention Time":"1.4273334","Score":"46.17","KEGG ID":"","MS1 Composite Spectrum":"(535.9348, 50843.37)(536.9372, 13620.91)(537.9324, 48019.2)(538.9362, 16810.71)(539.931, 18318.79)(595.9538, 1181.57)(581.942, 2549.54)(582.9453, 1706.73)(583.9421, 1582.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H4 Cl3 N8 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H40 Cl N O3 S4","Annotations":"[ C21 H40 Cl N O3 S4, overall=46.37, db=0.00, mfg=92.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H40 Cl N O3 S4","Ionization mode":"-","Mass":"517.1572","Retention Time":"1.3381667","Score":"46.37","KEGG ID":"","MS1 Composite Spectrum":"(552.1269, 7103.66)(553.1304, 2424.78)(554.1245, 6827.48)(555.1281, 2226.47)(556.1227, 2292.67)(516.1507, 3824.06)(517.1552, 1662.83)(518.1495, 2682.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H40 Cl N O3 S4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H8 N9 O2","Annotations":"[ C22 H8 N9 O2, overall=36.44, db=0.00, mfg=72.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H8 N9 O2","Ionization mode":"-","Mass":"430.0797","Retention Time":"1.1986667","Score":"36.44","KEGG ID":"","MS1 Composite Spectrum":"(429.0728, 2734.14)(430.0753, 988.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H8 N9 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H12 N10 O27","Annotations":"[ C33 H12 N10 O27, overall=27.12, db=0.00, mfg=54.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H12 N10 O27","Ionization mode":"-","Mass":"979.9847","Retention Time":"0.77008325","Score":"27.12","KEGG ID":"","MS1 Composite Spectrum":"(978.9771, 7713.66)(979.983, 1699.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H12 N10 O27","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H35 N S2","Annotations":"[ C35 H35 N S2, overall=40.16, db=0.00, mfg=80.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H35 N S2","Ionization mode":"-","Mass":"533.2198","Retention Time":"1.2619168","Score":"40.16","KEGG ID":"","MS1 Composite Spectrum":"(532.2127, 5815.04)(533.2179, 2550.98)(534.2161, 1604.28)(592.2335, 803.62)(578.218, 1453.87)(579.2193, 862.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H35 N S2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H40 N4 O S4","Annotations":"[ C36 H40 N4 O S4, overall=33.55, db=0.00, mfg=67.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H40 N4 O S4","Ionization mode":"-","Mass":"672.2107","Retention Time":"1.0974166","Score":"33.55","KEGG ID":"","MS1 Composite Spectrum":"(671.2036, 3172.98)(672.1997, 1969.83)(673.2003, 1232.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H40 N4 O S4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H2 S3","Annotations":"[ C4 H2 S3, overall=32.92, db=0.00, mfg=65.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H2 S3","Ionization mode":"-","Mass":"145.9309","Retention Time":"1.4270834","Score":"32.92","KEGG ID":"","MS1 Composite Spectrum":"(144.9235, 15231.41)(145.9239, 1539.95)(146.9266, 841.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 S3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H27 N5 O S2","Annotations":"[ C40 H27 N5 O S2, overall=40.68, db=0.00, mfg=81.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H27 N5 O S2","Ionization mode":"-","Mass":"657.1671","Retention Time":"1.0288334","Score":"40.68","KEGG ID":"","MS1 Composite Spectrum":"(656.1587, 5593.71)(657.159, 3091.94)(658.1594, 1668.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H27 N5 O S2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H95 Cl2 N6 O11","Annotations":"[ C47 H95 Cl2 N6 O11, overall=33.69, db=0.00, mfg=67.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H95 Cl2 N6 O11","Ionization mode":"-","Mass":"989.6468","Retention Time":"5.7686667","Score":"33.69","KEGG ID":"","MS1 Composite Spectrum":"(988.6384, 1258.21)(989.63, 676.13)(990.6377, 1069.55)(991.6434, 319.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H95 Cl2 N6 O11","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C51 H74 N4 O4 S","Annotations":"[ C51 H74 N4 O4 S, overall=46.55, db=0.00, mfg=93.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C51 H74 N4 O4 S","Ionization mode":"-","Mass":"838.5433","Retention Time":"1.1109166","Score":"46.55","KEGG ID":"","MS1 Composite Spectrum":"(837.536, 8019.25)(838.539, 4036.44)(839.5402, 1719.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H74 N4 O4 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H4 Cl O S3 -2.44075","Annotations":"[ C6 H4 Cl O S3, overall=43.32, db=0.00, mfg=86.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H4 Cl O S3 -2.44075","Ionization mode":"-","Mass":"222.9105","Retention Time":"2.44075","Score":"43.32","KEGG ID":"","MS1 Composite Spectrum":"(221.9035, 6487.59)(222.9048, 689.3)(223.9004, 2428.87)(224.8994, 251.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl O S3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 O7 S3","Annotations":"[ C9 H2 O7 S3, overall=32.08, db=0.00, mfg=64.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 O7 S3","Ionization mode":"-","Mass":"317.8973","Retention Time":"7.6437507","Score":"32.08","KEGG ID":"","MS1 Composite Spectrum":"(316.8906, 9716.69)(317.8908, 2543.47)(318.8883, 846.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 O7 S3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.9145832","Annotations":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=68.06, db=68.06, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ]","CAS Number":"162794-84-5","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.9145832","Ionization mode":"-","Mass":"206.0602","Retention Time":"2.9145832","Score":"68.06","KEGG ID":"C14092","MS1 Composite Spectrum":"(411.1116, 2903.19)(412.1072, 659.66)(241.0293, 6402.55)(242.0384, 1271.08)(243.0271, 2688.44)(205.0529, 7510.28)(206.0558, 850.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Cortancyl","Annotations":"Cortancyl [ C23 H28 O6, overall=59.29, db=59.29, CAS ID=125-10-0, KEGG ID=C14668, METLIN ID=70246 ]","CAS Number":"125-10-0","ChEBI ID":"","Compound Name":"Cortancyl","Ionization mode":"-","Mass":"400.1919","Retention Time":"0.95416665","Score":"59.29","KEGG ID":"C14668","MS1 Composite Spectrum":"(399.1846, 6148.3)(400.1872, 1389.88)(401.1857, 849.66)(459.204, 844.23)(445.1916, 554.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"D-Biotin","Annotations":"D-Biotin [ C10 H16 N2 O3 S, overall=69.28, db=69.28, CAS ID=58-85-5, KEGG ID=C00120, METLIN ID=243, HMP ID=HMDB00030 ]","CAS Number":"58-85-5","ChEBI ID":"","Compound Name":"D-Biotin","Ionization mode":"-","Mass":"244.0885","Retention Time":"2.3800833","Score":"69.28","KEGG ID":"C00120","MS1 Composite Spectrum":"(279.0599, 1617.47)(280.0666, 658.03)(243.0808, 2402.44)(244.0825, 901.27)(245.0793, 654.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O3 S","Frequency":"12","HMP ID":"HMDB00030","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=99.29, db=99.29, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin","Ionization mode":"-","Mass":"592.3254","Retention Time":"1.4138333","Score":"99.29","KEGG ID":"C05148","MS1 Composite Spectrum":"(1183.6458, 1227.49)(1184.6462, 944.56)(627.2944, 11959.35)(628.2982, 5098.67)(629.2931, 5325.51)(630.2974, 1641.1)(591.3181, 78419.74)(592.3213, 27461.48)(593.3246, 6517.62)(594.3279, 1017.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"GW 842166X","Annotations":"GW 842166X [ C18 H17 Cl2 F3 N4 O2, overall=58.80, db=58.80, CAS ID=666260-75-9, METLIN ID=45254 ]","CAS Number":"666260-75-9","ChEBI ID":"","Compound Name":"GW 842166X","Ionization mode":"-","Mass":"448.0706","Retention Time":"1.08625","Score":"58.8","KEGG ID":"","MS1 Composite Spectrum":"(447.0634, 17498.49)(448.0636, 7822.78)(449.0614, 6585.32)(450.0598, 2174.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H17 Cl2 F3 N4 O2","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Haginin A","Annotations":"Haginin A [ C17 H16 O5, overall=57.76, db=57.76, Lipid ID=LMPK12080067, METLIN ID=48311 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Haginin A","Ionization mode":"-","Mass":"300.1017","Retention Time":"1.0965834","Score":"57.76","KEGG ID":"","MS1 Composite Spectrum":"(659.2156, 2148.64)(660.2219, 1045.61)(299.0958, 4940.81)(300.0948, 962.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 O5","Frequency":"12","HMP ID":"","LMP ID":"LMPK12080067"},{"Metabolite":"L-alpha-Aspartyl-L-hydroxyproline","Annotations":"L-alpha-Aspartyl-L-hydroxyproline [ C9 H14 N2 O6, overall=64.71, db=64.71, METLIN ID=62009, HMP ID=HMDB11160 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-alpha-Aspartyl-L-hydroxyproline","Ionization mode":"-","Mass":"246.0852","Retention Time":"1.8319167","Score":"64.71","KEGG ID":"","MS1 Composite Spectrum":"(281.0549, 1534.86)(245.078, 4323.62)(246.0801, 989.34)(291.0849, 2006.51)(527.1384, 733.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 N2 O6","Frequency":"12","HMP ID":"HMDB11160","LMP ID":""},{"Metabolite":"Mequitazine","Annotations":"Mequitazine [ C20 H22 N2 S, overall=62.89, db=62.89, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ]","CAS Number":"29216-28-2","ChEBI ID":"","Compound Name":"Mequitazine","Ionization mode":"-","Mass":"322.1526","Retention Time":"2.9391668","Score":"62.89","KEGG ID":"C12755","MS1 Composite Spectrum":"(643.2966, 805.18)(357.1217, 13022.03)(358.125, 3064.13)(359.1275, 6617.34)(360.1306, 1201.8)(361.1371, 1692.29)(321.1453, 13980.54)(322.1482, 2900.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 S","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Microlenin","Annotations":"Microlenin [ C29 H34 O7, overall=90.54, db=90.54, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ]","CAS Number":"60622-41-5","ChEBI ID":"","Compound Name":"Microlenin","Ionization mode":"-","Mass":"494.2309","Retention Time":"1.0507499","Score":"90.54","KEGG ID":"C09510","MS1 Composite Spectrum":"(987.4552, 1399.09)(529.1988, 1911.35)(493.2237, 21490.33)(494.2267, 6169.91)(495.2266, 2153.82)(496.2307, 332.3)(539.2317, 735.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H34 O7","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosoproline","Annotations":"N-Nitrosoproline [ C5 H8 N2 O3, overall=86.72, db=86.72, CAS ID=7519-36-0, KEGG ID=C19485, METLIN ID=73179 ]","CAS Number":"7519-36-0","ChEBI ID":"","Compound Name":"N-Nitrosoproline","Ionization mode":"-","Mass":"144.0539","Retention Time":"1.5064167","Score":"86.72","KEGG ID":"C19485","MS1 Composite Spectrum":"(287.0913, 1661.79)(333.0989, 1206.47)(143.0461, 30976.78)(144.0483, 2350.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N2 O3","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"PGI2-EA","Annotations":"PGI2-EA [ C22 H37 N O5, overall=78.63, db=78.63, Lipid ID=LMFA03010218, METLIN ID=74983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGI2-EA","Ionization mode":"-","Mass":"455.2875","Retention Time":"1.3390833","Score":"78.63","KEGG ID":"","MS1 Composite Spectrum":"(454.2809, 7827.77)(455.2844, 2936.81)(456.2776, 545.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H37 N O5","Frequency":"12","HMP ID":"","LMP ID":"LMFA03010218"},{"Metabolite":"Polygonolide","Annotations":"Polygonolide [ C12 H12 O4, overall=86.01, db=86.01, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ]","CAS Number":"100560-66-5","ChEBI ID":"","Compound Name":"Polygonolide","Ionization mode":"-","Mass":"220.0736","Retention Time":"0.9131666","Score":"86.01","KEGG ID":"C09963","MS1 Composite Spectrum":"(219.0665, 28971.86)(220.0703, 4132.49)(265.0719, 966.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O4","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Sarmentosin epoxide","Annotations":"Sarmentosin epoxide [ C11 H17 N O8, overall=95.38, db=95.38, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ]","CAS Number":"81907-02-0","ChEBI ID":"","Compound Name":"Sarmentosin epoxide","Ionization mode":"-","Mass":"291.0953","Retention Time":"6.2461667","Score":"95.38","KEGG ID":"C08341","MS1 Composite Spectrum":"(290.088, 14068.28)(291.0914, 2061.75)(292.0893, 671.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O8","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol -2.1016667","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=78.30, db=78.30, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol -2.1016667","Ionization mode":"-","Mass":"498.1741","Retention Time":"2.1016667","Score":"78.3","KEGG ID":"C17484","MS1 Composite Spectrum":"(497.1668, 12263.48)(498.1707, 4043.14)(499.1666, 1755.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Spirolaurenone","Annotations":"Spirolaurenone [ C15 H23 Br O, overall=47.99, db=47.99, CAS ID=30925-25-8, KEGG ID=C17114, METLIN ID=71573 ]","CAS Number":"30925-25-8","ChEBI ID":"","Compound Name":"Spirolaurenone","Ionization mode":"-","Mass":"298.0911","Retention Time":"1.9838333","Score":"47.99","KEGG ID":"C17114","MS1 Composite Spectrum":"(333.0572, 1575.91)(297.0842, 13250.63)(298.0868, 1766.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 Br O","Frequency":"12","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -1.4025","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=95.84, db=95.84, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -1.4025","Ionization mode":"-","Mass":"226.015","Retention Time":"1.4025","Score":"95.84","KEGG ID":"C14873","MS1 Composite Spectrum":"(225.0077, 27569.02)(226.0106, 2833.02)(227.0079, 1549.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"12","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=38.52, db=38.52, 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":"478.3293","Retention Time":"1.2358181","Score":"38.52","KEGG ID":"","MS1 Composite Spectrum":"(477.3246, 2747.31)(478.3277, 1116.06)(479.3352, 2616.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O4","Frequency":"11","HMP ID":"","LMP ID":"LMST03020299"},{"Metabolite":"(E)-2-(Methoxycarbonylmethyl)butenedioate","Annotations":"(E)-2-(Methoxycarbonylmethyl)butenedioate [ C7 H8 O6, overall=55.77, db=55.77, KEGG ID=C11515, METLIN ID=69086 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(E)-2-(Methoxycarbonylmethyl)butenedioate","Ionization mode":"-","Mass":"188.0327","Retention Time":"1.1932727","Score":"55.77","KEGG ID":"C11515","MS1 Composite Spectrum":"(223.0041, 2674.97)(187.0251, 2151.24)(188.024, 487.56)(233.0306, 3219.59)(234.0324, 1239.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1051.0299@2.2897272","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1051.0299@2.2897272","Ionization mode":"-","Mass":"1051.0299","Retention Time":"2.2897272","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1050.0226, 999.07)(1051.0186, 1417.15)(1052.0159, 1754.33)(1053.0178, 1179.99)(1054.0148, 1724.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1065.8167@5.6714544","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1065.8167@5.6714544","Ionization mode":"-","Mass":"1065.8167","Retention Time":"5.6714544","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1064.8094, 10130.19)(1065.8142, 2063.82)(1066.8098, 808.53)(1110.8043, 919.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1208.7979@5.698364","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1208.7979@5.698364","Ionization mode":"-","Mass":"1208.7979","Retention Time":"5.698364","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1207.7904, 2291.75)(1208.7758, 1865.44)(1209.7815, 906.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1292.4423@5.6953635","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1292.4423@5.6953635","Ionization mode":"-","Mass":"1292.4423","Retention Time":"5.6953635","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1291.436, 2516.31)(1292.4342, 1678.31)(1337.43, 1666.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1373.0364@2.3142726","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1373.0364@2.3142726","Ionization mode":"-","Mass":"1373.0364","Retention Time":"2.3142726","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1372.0332, 1307.38)(1373.0311, 1086.03)(1374.027, 1304.24)(1375.0284, 1134.33)(1418.03, 762.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1398.0461@2.2696364","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1398.0461@2.2696364","Ionization mode":"-","Mass":"1398.0461","Retention Time":"2.2696364","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1433.0377, 982.15)(1397.039, 876.59)(1398.0333, 885.23)(1399.0364, 1347.33)(1400.0361, 558.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1401.0374@2.2316363","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1401.0374@2.2316363","Ionization mode":"-","Mass":"1401.0374","Retention Time":"2.2316363","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1400.0302, 1597.12)(1401.0336, 1111.76)(1402.0339, 1018.02)(1446.0406, 748.45)(1447.038, 825.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1411.7955@2.2974548","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1411.7955@2.2974548","Ionization mode":"-","Mass":"1411.7955","Retention Time":"2.2974548","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1410.7878, 1159.92)(1411.7905, 1049.89)(1412.783, 1858.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1415.0406@2.3385456","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1415.0406@2.3385456","Ionization mode":"-","Mass":"1415.0406","Retention Time":"2.3385456","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1414.0334, 1868.7)(1415.0339, 1012.86)(1416.0322, 1172.57)(1417.0399, 910.74)(1418.024, 728.17)(1460.0352, 606.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1437.7632@5.6915455","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1437.7632@5.6915455","Ionization mode":"-","Mass":"1437.7632","Retention Time":"5.6915455","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1472.7327, 4652.44)(1473.7332, 2331.18)(1436.7529, 1398.55)(1437.7502, 1074.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1505.751@5.691818","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1505.751@5.691818","Ionization mode":"-","Mass":"1505.751","Retention Time":"5.691818","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1540.7212, 3793.43)(1541.7205, 2076.56)(1542.7195, 647.51)(1504.7349, 1422.19)(1505.7404, 992.98)(1506.7257, 1554.0)(1507.7196, 882.81)(1550.7294, 726.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1507.7358@5.692909","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1507.7358@5.692909","Ionization mode":"-","Mass":"1507.7358","Retention Time":"5.692909","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1506.7302, 2112.7)(1507.7299, 1130.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"158.9081@0.76900005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"158.9081@0.76900005","Ionization mode":"-","Mass":"158.9081","Retention Time":"0.76900005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(157.901, 77662.36)(158.9015, 9771.35)(159.8981, 7040.58)(160.8961, 760.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"1637.0487@5.6921816","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1637.0487@5.6921816","Ionization mode":"-","Mass":"1637.0487","Retention Time":"5.6921816","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1636.0424, 1586.64)(1637.0406, 950.01)(1682.0356, 1016.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"19-hydroxy-Resolvin E1","Annotations":"19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=89.52, db=89.52, Lipid ID=LMFA03070045, METLIN ID=75045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-Resolvin E1","Ionization mode":"-","Mass":"366.2041","Retention Time":"1.3127272","Score":"89.52","KEGG ID":"","MS1 Composite Spectrum":"(401.1731, 6906.15)(402.1755, 1972.54)(403.1722, 3121.35)(365.1967, 26279.55)(366.1999, 5719.48)(367.2095, 1842.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O6","Frequency":"11","HMP ID":"","LMP ID":"LMFA03070045"},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=91.81, db=91.81, 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":"195.0564","Retention Time":"2.3852727","Score":"91.81","KEGG ID":"","MS1 Composite Spectrum":"(194.0495, 72136.63)(195.053, 6827.83)(196.0498, 5754.86)(240.0575, 544.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl Succinic acid","Annotations":"2,2-Dimethyl Succinic acid [ C6 H10 O4, overall=98.81, db=98.81, Lipid ID=LMFA01170080, CAS ID=597-43-3, METLIN ID=6473, HMP ID=HMDB02074 ]","CAS Number":"597-43-3","ChEBI ID":"","Compound Name":"2,2-Dimethyl Succinic acid","Ionization mode":"-","Mass":"146.0579","Retention Time":"1.4902726","Score":"98.81","KEGG ID":"","MS1 Composite Spectrum":"(351.1269, 575.32)(145.0506, 89852.5)(146.0541, 7670.73)(147.0548, 1032.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O4","Frequency":"11","HMP ID":"HMDB02074","LMP ID":"LMFA01170080"},{"Metabolite":"2-Amino-2-deoxyisochorismate","Annotations":"2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=77.55, db=77.55, KEGG ID=C18054, METLIN ID=72009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-2-deoxyisochorismate","Ionization mode":"-","Mass":"225.0614","Retention Time":"6.2385454","Score":"77.55","KEGG ID":"C18054","MS1 Composite Spectrum":"(260.0311, 3334.2)(495.1202, 3064.73)(496.1218, 977.0)(224.0534, 4041.51)(270.0597, 16909.59)(271.0641, 1713.04)(272.0663, 793.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=66.05, db=66.05, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone","Ionization mode":"-","Mass":"165.0791","Retention Time":"5.844182","Score":"66.05","KEGG ID":"","MS1 Composite Spectrum":"(164.0719, 5796.25)(165.0747, 1284.54)(210.0803, 625.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"2E,4E,8E,10E-Dodecatetraenedioic acid","Annotations":"2E,4E,8E,10E-Dodecatetraenedioic acid [ C12 H14 O4, overall=73.09, db=73.09, Lipid ID=LMFA01170008, METLIN ID=74901 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2E,4E,8E,10E-Dodecatetraenedioic acid","Ionization mode":"-","Mass":"222.0893","Retention Time":"1.3619092","Score":"73.09","KEGG ID":"","MS1 Composite Spectrum":"(221.0818, 3054.92)(222.0819, 962.9)(281.1031, 3722.34)(282.1056, 867.96)(267.0859, 929.45)(479.1479, 649.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O4","Frequency":"11","HMP ID":"","LMP ID":"LMFA01170008"},{"Metabolite":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid","Annotations":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=58.36, db=58.36, METLIN ID=42939 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7,12-Trioxo-5?-chol-1-en-24-oic Acid","Ionization mode":"-","Mass":"400.2272","Retention Time":"0.95245457","Score":"58.36","KEGG ID":"","MS1 Composite Spectrum":"(399.2191, 5307.85)(400.2229, 1317.64)(401.2055, 1164.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"4,4'-Biphenyldithiol","Annotations":"4,4'-Biphenyldithiol [ C12 H10 S2, overall=53.35, db=53.35, CAS ID=6954-27-4, KEGG ID=C14569, METLIN ID=70164 ]","CAS Number":"6954-27-4","ChEBI ID":"","Compound Name":"4,4'-Biphenyldithiol","Ionization mode":"-","Mass":"218.0225","Retention Time":"2.110818","Score":"53.35","KEGG ID":"C14569","MS1 Composite Spectrum":"(217.0152, 5611.12)(218.027, 942.24)(219.0218, 879.26)(263.02, 1161.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 S2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzaldehyde","Annotations":"4-Sulfobenzaldehyde [ C7 H6 O4 S, overall=94.50, db=94.50, KEGG ID=C06679, METLIN ID=66490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzaldehyde","Ionization mode":"-","Mass":"246.02","Retention Time":"0.88854545","Score":"94.5","KEGG ID":"C06679","MS1 Composite Spectrum":"(245.0123, 17709.19)(246.015, 2665.84)(247.0109, 1341.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O4 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfolactone -2.2556365","Annotations":"4-Sulfolactone [ C6 H6 O7 S, overall=35.01, db=35.01, KEGG ID=C06676, METLIN ID=66488 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfolactone -2.2556365","Ionization mode":"-","Mass":"221.9817","Retention Time":"2.2556365","Score":"35.01","KEGG ID":"C06676","MS1 Composite Spectrum":"(220.9737, 1745.34)(221.9795, 651.22)(280.9945, 1193.4)(266.9792, 6956.95)(267.9801, 1182.98)(268.966, 791.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O7 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"526.0244@1.4272727","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"526.0244@1.4272727","Ionization mode":"-","Mass":"526.0244","Retention Time":"1.4272727","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(525.0169, 2373.53)(526.0201, 1305.7)(527.0142, 2485.75)(528.0266, 710.82)(529.015, 1048.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyconiferaldehyde","Annotations":"5-Hydroxyconiferaldehyde [ C10 H10 O4, overall=81.30, db=81.30, CAS ID=249647-14-1, KEGG ID=C12204, METLIN ID=64178 ]","CAS Number":"249647-14-1","ChEBI ID":"","Compound Name":"5-Hydroxyconiferaldehyde","Ionization mode":"-","Mass":"194.058","Retention Time":"1.3972726","Score":"81.3","KEGG ID":"C12204","MS1 Composite Spectrum":"(387.1076, 1134.53)(193.0507, 18420.04)(194.0536, 2844.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"5-O-Feruloylquinic acid -2.915091","Annotations":"5-O-Feruloylquinic acid [ C17 H20 O9, overall=74.79, db=74.79, KEGG ID=C02572, METLIN ID=65790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-O-Feruloylquinic acid -2.915091","Ionization mode":"-","Mass":"368.1128","Retention Time":"2.915091","Score":"74.79","KEGG ID":"C02572","MS1 Composite Spectrum":"(403.0862, 597.53)(367.1053, 39183.34)(368.1096, 5926.31)(369.12, 1927.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O9","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"958.9766@2.3154545","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"958.9766@2.3154545","Ionization mode":"-","Mass":"958.9766","Retention Time":"2.3154545","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(957.9713, 6004.17)(958.9752, 947.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"969.2328@1.0124545","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"969.2328@1.0124545","Ionization mode":"-","Mass":"969.2328","Retention Time":"1.0124545","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(968.2256, 2756.45)(969.2251, 2462.54)(970.2205, 2733.49)(971.2185, 1709.11)(972.2027, 1208.66)(1028.2528, 800.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"9-cis-Retinoic acid","Annotations":"9-cis-Retinoic acid [ C20 H28 O2, overall=84.81, db=84.81, Lipid ID=LMPR01090022, CAS ID=5300-03-8, KEGG ID=C15493, METLIN ID=41515 ]","CAS Number":"3/8/5300","ChEBI ID":"","Compound Name":"9-cis-Retinoic acid","Ionization mode":"-","Mass":"300.2088","Retention Time":"1.0896364","Score":"84.81","KEGG ID":"C15493","MS1 Composite Spectrum":"(299.2016, 6906.61)(300.2049, 1624.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O2","Frequency":"11","HMP ID":"","LMP ID":"LMPR01090022"},{"Metabolite":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid -1.2605456","Annotations":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=97.55, db=97.55, METLIN ID=36018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,10S,11R-trihydroxy-12Z-octadecenoic acid -1.2605456","Ionization mode":"-","Mass":"330.24","Retention Time":"1.2605456","Score":"97.55","KEGG ID":"","MS1 Composite Spectrum":"(365.2097, 2978.11)(366.2117, 821.84)(329.2331, 35400.84)(330.2363, 7446.18)(331.244, 1349.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Arabinosylhypoxanthine","Annotations":"Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=59.02, db=59.02, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ]","CAS Number":"7013-16-3","ChEBI ID":"","Compound Name":"Arabinosylhypoxanthine","Ionization mode":"-","Mass":"268.0811","Retention Time":"2.3115454","Score":"59.02","KEGG ID":"","MS1 Composite Spectrum":"(303.0533, 1905.03)(304.0536, 592.2)(267.073, 4156.41)(268.0754, 1390.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"11","HMP ID":"HMDB03040","LMP ID":""},{"Metabolite":"Asn Asp","Annotations":"Asn Asp [ C8 H13 N3 O6, overall=48.88, db=48.88, METLIN ID=23963 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Asp","Ionization mode":"-","Mass":"247.0823","Retention Time":"0.9912727","Score":"48.88","KEGG ID":"","MS1 Composite Spectrum":"(493.1566, 6987.59)(494.1609, 2088.24)(495.1545, 1024.52)(246.0757, 5761.63)(247.0774, 1044.92)(529.1361, 885.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Bismuth subsalicylate","Annotations":"Bismuth subsalicylate [ C7 H5 Bi O4, overall=36.89, db=36.89, CAS ID=14882-18-9, KEGG ID=C07870, METLIN ID=66756 ]","CAS Number":"14882-18-9","ChEBI ID":"","Compound Name":"Bismuth subsalicylate","Ionization mode":"-","Mass":"361.9963","Retention Time":"1.6025453","Score":"36.89","KEGG ID":"C07870","MS1 Composite Spectrum":"(360.989, 6715.0)(361.991, 1688.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 Bi O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 N4 O11 S -5.6503644","Annotations":"[ C10 H2 N4 O11 S, overall=32.15, db=0.00, mfg=64.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N4 O11 S -5.6503644","Ionization mode":"-","Mass":"385.9424","Retention Time":"5.6503644","Score":"32.15","KEGG ID":"","MS1 Composite Spectrum":"(384.9351, 18345.18)(385.9392, 1910.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N4 O11 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H2 O S5","Annotations":"[ C14 H2 O S5, overall=30.61, db=0.00, mfg=61.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H2 O S5","Ionization mode":"-","Mass":"345.872","Retention Time":"6.066","Score":"30.61","KEGG ID":"","MS1 Composite Spectrum":"(344.8653, 3004.0)(345.8676, 763.7)(404.8855, 4876.42)(405.8868, 1952.64)(406.8903, 949.01)(390.8701, 13287.25)(391.8712, 4349.46)(392.8718, 1659.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H2 O S5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H4 N O S2","Annotations":"[ C14 H4 N O S2, overall=32.86, db=0.00, mfg=65.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H4 N O S2","Ionization mode":"-","Mass":"265.974","Retention Time":"1.1920909","Score":"32.86","KEGG ID":"","MS1 Composite Spectrum":"(264.9667, 41475.35)(265.9708, 11259.78)(266.9716, 2646.23)(310.9756, 1493.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H4 N O S2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H Cl N O11 S5","Annotations":"[ C18 H Cl N O11 S5, overall=31.48, db=0.00, mfg=62.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H Cl N O11 S5","Ionization mode":"-","Mass":"601.7867","Retention Time":"5.7737274","Score":"31.48","KEGG ID":"","MS1 Composite Spectrum":"(600.7794, 4339.61)(601.7755, 810.32)(602.7782, 1769.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H Cl N O11 S5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H Cl N3","Annotations":"[ C18 H Cl N3, overall=36.95, db=0.00, mfg=73.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H Cl N3","Ionization mode":"-","Mass":"293.984","Retention Time":"2.2316363","Score":"36.95","KEGG ID":"","MS1 Composite Spectrum":"(292.9767, 5480.36)(293.9809, 1509.91)(294.977, 1637.39)(338.9803, 918.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H Cl N3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H49 Cl N O4 S2","Annotations":"[ C24 H49 Cl N O4 S2, overall=38.19, db=0.00, mfg=76.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H49 Cl N O4 S2","Ionization mode":"-","Mass":"514.2776","Retention Time":"1.3400909","Score":"38.19","KEGG ID":"","MS1 Composite Spectrum":"(549.2421, 1096.67)(513.2707, 4387.8)(514.2733, 1672.85)(515.2735, 2770.37)(516.2764, 511.94)(559.2731, 1778.22)(560.2606, 925.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H49 Cl N O4 S2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H3 Cl","Annotations":"[ C25 H3 Cl, overall=35.67, db=0.00, mfg=71.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H3 Cl","Ionization mode":"-","Mass":"337.991","Retention Time":"2.201909","Score":"35.67","KEGG ID":"","MS1 Composite Spectrum":"(336.9829, 2247.27)(337.9859, 808.69)(338.9847, 911.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H3 Cl","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H39 Cl O4","Annotations":"[ C26 H39 Cl O4, overall=39.08, db=0.00, mfg=78.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H39 Cl O4","Ionization mode":"-","Mass":"450.2514","Retention Time":"1.2602727","Score":"39.08","KEGG ID":"","MS1 Composite Spectrum":"(485.221, 21580.86)(486.2239, 6147.96)(449.2445, 4770.69)(450.2489, 1319.26)(451.2474, 1888.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H39 Cl O4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H23 N8 O S","Annotations":"[ C32 H23 N8 O S, overall=47.26, db=0.00, mfg=94.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H23 N8 O S","Ionization mode":"-","Mass":"567.1714","Retention Time":"1.061091","Score":"47.26","KEGG ID":"","MS1 Composite Spectrum":"(602.1383, 647.11)(566.1638, 24553.23)(567.1663, 10098.28)(568.167, 3938.61)(626.1839, 1526.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H23 N8 O S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H9 Cl2 N O5","Annotations":"[ C4 H9 Cl2 N O5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H9 Cl2 N O5","Ionization mode":"-","Mass":"220.9849","Retention Time":"2.3074546","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(440.9652, 589.85)(255.9537, 610.09)(219.9785, 1362.5)(279.9981, 1161.66)(265.9835, 4623.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 Cl2 N O5","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H42 Cl2 S4","Annotations":"[ C40 H42 Cl2 S4, overall=38.67, db=0.00, mfg=77.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H42 Cl2 S4","Ionization mode":"-","Mass":"720.1559","Retention Time":"1.0287274","Score":"38.67","KEGG ID":"","MS1 Composite Spectrum":"(719.1502, 2402.18)(720.1484, 1408.27)(721.145, 2227.51)(722.1458, 997.59)(723.132, 982.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H42 Cl2 S4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H64 N4 O S3","Annotations":"[ C46 H64 N4 O S3, overall=43.15, db=0.00, mfg=86.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H64 N4 O S3","Ionization mode":"-","Mass":"784.4249","Retention Time":"1.1170001","Score":"43.15","KEGG ID":"","MS1 Composite Spectrum":"(783.4182, 3758.59)(784.4207, 1904.41)(785.4171, 1133.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H64 N4 O S3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H86 O S4","Annotations":"[ C46 H86 O S4, overall=35.84, db=0.00, mfg=71.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H86 O S4","Ionization mode":"-","Mass":"782.5517","Retention Time":"1.1099999","Score":"35.84","KEGG ID":"","MS1 Composite Spectrum":"(781.5475, 4952.5)(782.5523, 2775.69)(783.5543, 2252.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H86 O S4","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H7 Cl2 N O3 -2.1808183","Annotations":"[ C5 H7 Cl2 N O3, overall=23.77, db=0.00, mfg=47.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H7 Cl2 N O3 -2.1808183","Ionization mode":"-","Mass":"198.9797","Retention Time":"2.1808183","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(396.9535, 1739.2)(197.9721, 5587.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 Cl2 N O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"C54 H42 Cl2 N5 O3 S2","Annotations":"[ C54 H42 Cl2 N5 O3 S2, overall=38.64, db=0.00, mfg=77.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C54 H42 Cl2 N5 O3 S2","Ionization mode":"-","Mass":"942.2126","Retention Time":"1.0116364","Score":"38.64","KEGG ID":"","MS1 Composite Spectrum":"(941.2059, 3240.18)(942.2045, 2644.17)(943.2031, 3778.82)(944.2022, 2221.89)(945.1991, 2036.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H42 Cl2 N5 O3 S2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorphenesin -2.7385454","Annotations":"Chlorphenesin [ C9 H11 Cl O3, overall=59.19, db=59.19, CAS ID=104-29-0, KEGG ID=C07928, METLIN ID=66766 ]","CAS Number":"104-29-0","ChEBI ID":"","Compound Name":"Chlorphenesin -2.7385454","Ionization mode":"-","Mass":"248.0467","Retention Time":"2.7385454","Score":"59.19","KEGG ID":"C07928","MS1 Composite Spectrum":"(247.0393, 21210.28)(248.0424, 2108.26)(249.0392, 1473.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 Cl O3","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"D1927","Annotations":"D1927 [ C21 H36 N4 O5 S, overall=11.11, db=11.11, KEGG ID=C11717, METLIN ID=69174 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D1927","Ionization mode":"-","Mass":"456.2385","Retention Time":"1.1098181","Score":"11.11","KEGG ID":"C11717","MS1 Composite Spectrum":"(957.4704, 614.65)(455.2298, 3180.2)(456.2219, 1225.52)(457.2258, 56453.04)(501.2404, 1018.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H36 N4 O5 S","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=41.96, db=41.96, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin","Ionization mode":"-","Mass":"588.2947","Retention Time":"2.2353637","Score":"41.96","KEGG ID":"C19704","MS1 Composite Spectrum":"(623.266, 1163.74)(587.2869, 6120.59)(588.2904, 2194.16)(589.3027, 5379.69)(590.3064, 1405.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"D-Phenyllactic acid","Annotations":"D-Phenyllactic acid [ C9 H10 O3, overall=81.13, db=81.13, METLIN ID=5547, HMP ID=HMDB00563 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Phenyllactic acid","Ionization mode":"-","Mass":"166.0628","Retention Time":"1.1913638","Score":"81.13","KEGG ID":"","MS1 Composite Spectrum":"(165.0555, 20491.21)(166.0584, 2919.44)(211.0609, 754.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O3","Frequency":"11","HMP ID":"HMDB00563","LMP ID":""},{"Metabolite":"L-365260","Annotations":"L-365260 [ C24 H22 N4 O2, overall=65.63, db=65.63, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ]","CAS Number":"118101-09-0","ChEBI ID":"","Compound Name":"L-365260","Ionization mode":"-","Mass":"398.1751","Retention Time":"0.888909","Score":"65.63","KEGG ID":"C15026","MS1 Composite Spectrum":"(397.1681, 5651.88)(398.1708, 1629.61)(399.1764, 1335.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"L-glycyl-L-hydroxyproline","Annotations":"L-glycyl-L-hydroxyproline [ C7 H12 N2 O4, overall=86.53, db=86.53, METLIN ID=62021, HMP ID=HMDB11173 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-glycyl-L-hydroxyproline","Ionization mode":"-","Mass":"188.08","Retention Time":"1.9075454","Score":"86.53","KEGG ID":"","MS1 Composite Spectrum":"(187.0725, 19122.57)(188.0757, 1902.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O4","Frequency":"11","HMP ID":"HMDB11173","LMP ID":""},{"Metabolite":"L-Urobilin","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=98.54, db=98.54, 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":"594.3396","Retention Time":"1.4717273","Score":"98.54","KEGG ID":"C05793","MS1 Composite Spectrum":"(629.3051, 5460.74)(630.307, 2250.79)(631.3003, 2658.5)(632.2907, 759.6)(633.2834, 347.96)(593.3337, 31856.46)(594.3372, 12369.6)(595.3402, 2694.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"11","HMP ID":"HMDB04159","LMP ID":""},{"Metabolite":"L-Urobilin -5.948636","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=99.58, db=99.58, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=63921 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin -5.948636","Ionization mode":"-","Mass":"594.3413","Retention Time":"5.948636","Score":"99.58","KEGG ID":"C05793","MS1 Composite Spectrum":"(593.334, 40494.33)(594.3371, 15252.98)(595.3404, 3386.77)(596.3424, 395.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Mesobilirubinogen","Annotations":"Mesobilirubinogen [ C33 H44 N4 O6, overall=81.79, db=81.79, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ]","CAS Number":"14684-37-8","ChEBI ID":"","Compound Name":"Mesobilirubinogen","Ionization mode":"-","Mass":"592.3255","Retention Time":"1.4527272","Score":"81.79","KEGG ID":"C05790","MS1 Composite Spectrum":"(1183.644, 1334.63)(1184.6469, 1062.28)(627.295, 15040.5)(628.2982, 5570.67)(629.2935, 6685.24)(630.2943, 1691.96)(591.3183, 48514.32)(592.3215, 19533.17)(593.3308, 8116.24)(594.3361, 2094.88)(595.3388, 337.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O6","Frequency":"11","HMP ID":"HMDB01898","LMP ID":""},{"Metabolite":"MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo","Annotations":"MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo [ C29 H50 O5, overall=68.24, db=68.24, Lipid ID=LMST03020549, METLIN ID=42477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo","Ionization mode":"-","Mass":"524.369","Retention Time":"1.3214545","Score":"68.24","KEGG ID":"","MS1 Composite Spectrum":"(523.363, 4184.24)(524.3666, 1757.91)(525.3718, 1977.79)(526.3652, 429.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H50 O5","Frequency":"11","HMP ID":"","LMP ID":"LMST03020549"},{"Metabolite":"pedilstatin -0.96036357","Annotations":"pedilstatin [ C30 H40 O7, overall=59.95, db=59.95, KEGG ID=C09143, METLIN ID=53688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"pedilstatin -0.96036357","Ionization mode":"-","Mass":"512.2798","Retention Time":"0.96036357","Score":"59.95","KEGG ID":"C09143","MS1 Composite Spectrum":"(511.2723, 6579.12)(512.2772, 2516.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O7","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Picein","Annotations":"Picein [ C14 H18 O7, overall=77.41, db=77.41, CAS ID=530-14-3, KEGG ID=C10720, METLIN ID=68525 ]","CAS Number":"530-14-3","ChEBI ID":"","Compound Name":"Picein","Ionization mode":"-","Mass":"298.105","Retention Time":"1.629909","Score":"77.41","KEGG ID":"C10720","MS1 Composite Spectrum":"(297.0977, 8016.46)(298.1012, 1852.86)(299.0947, 560.8)(343.1043, 1297.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O7","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Populin -1.6078182","Annotations":"Populin [ C20 H22 O8, overall=95.92, db=95.92, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ]","CAS Number":"99-17-2","ChEBI ID":"","Compound Name":"Populin -1.6078182","Ionization mode":"-","Mass":"390.1309","Retention Time":"1.6078182","Score":"95.92","KEGG ID":"C10823","MS1 Composite Spectrum":"(389.1238, 10091.91)(390.1275, 2530.97)(391.1269, 593.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O8","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Ptilosteroid A","Annotations":"Ptilosteroid A [ C21 H34 O8 S, overall=97.80, db=97.80, Lipid ID=LMST02030212, METLIN ID=84302 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ptilosteroid A","Ionization mode":"-","Mass":"446.1972","Retention Time":"0.99745446","Score":"97.8","KEGG ID":"","MS1 Composite Spectrum":"(445.1896, 9617.63)(446.1929, 2325.13)(447.1914, 971.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O8 S","Frequency":"11","HMP ID":"","LMP ID":"LMST02030212"},{"Metabolite":"Ptilosteroid C","Annotations":"Ptilosteroid C [ C21 H34 O7 S, overall=94.62, db=94.62, Lipid ID=LMST02030214, METLIN ID=84304 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ptilosteroid C","Ionization mode":"-","Mass":"430.2021","Retention Time":"0.9949091","Score":"94.62","KEGG ID":"","MS1 Composite Spectrum":"(429.1948, 8775.93)(430.1985, 2086.89)(431.1991, 843.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O7 S","Frequency":"11","HMP ID":"","LMP ID":"LMST02030214"},{"Metabolite":"Salicin","Annotations":"Salicin [ C13 H18 O7, overall=89.83, db=89.83, CAS ID=138-52-3, KEGG ID=C01451, METLIN ID=6948, HMP ID=HMDB03546 ]","CAS Number":"138-52-3","ChEBI ID":"","Compound Name":"Salicin","Ionization mode":"-","Mass":"332.112","Retention Time":"1.1928182","Score":"89.83","KEGG ID":"C01451","MS1 Composite Spectrum":"(331.1048, 72007.35)(332.108, 13964.86)(333.1124, 2327.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O7","Frequency":"11","HMP ID":"HMDB03546","LMP ID":""},{"Metabolite":"Scopolin","Annotations":"Scopolin [ C16 H18 O9, overall=84.08, db=84.08, CAS ID=531-44-2, KEGG ID=C01527, METLIN ID=64175 ]","CAS Number":"531-44-2","ChEBI ID":"","Compound Name":"Scopolin","Ionization mode":"-","Mass":"354.094","Retention Time":"1.1921818","Score":"84.08","KEGG ID":"C01527","MS1 Composite Spectrum":"(353.0867, 12869.08)(354.0896, 3023.2)(355.0992, 794.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 O9","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Tributyrin","Annotations":"Tributyrin [ C15 H26 O6, overall=99.67, db=99.67, CAS ID=60-01-5, KEGG ID=C13870, METLIN ID=69736 ]","CAS Number":"60-01-5","ChEBI ID":"","Compound Name":"Tributyrin","Ionization mode":"-","Mass":"302.1729","Retention Time":"2.672364","Score":"99.67","KEGG ID":"C13870","MS1 Composite Spectrum":"(301.1656, 109476.09)(302.1691, 19420.44)(303.171, 2787.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Phe Gln","Annotations":"Tyr Phe Gln [ C23 H28 N4 O6, overall=57.37, db=57.37, METLIN ID=23588 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Phe Gln","Ionization mode":"-","Mass":"456.1993","Retention Time":"1.1166364","Score":"57.37","KEGG ID":"","MS1 Composite Spectrum":"(455.1918, 3427.45)(456.205, 1289.51)(501.1921, 1220.76)(502.1993, 842.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Thr Lys","Annotations":"Tyr Thr Lys [ C19 H30 N4 O6, overall=64.20, db=64.20, METLIN ID=22716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Thr Lys","Ionization mode":"-","Mass":"470.2334","Retention Time":"1.2562728","Score":"64.2","KEGG ID":"","MS1 Composite Spectrum":"(469.2282, 3283.15)(470.2318, 1200.19)(471.2368, 1684.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 N4 O6","Frequency":"11","HMP ID":"","LMP ID":""},{"Metabolite":"Xanthosine -2.994909","Annotations":"Xanthosine [ C10 H12 N4 O6, overall=80.64, db=80.64, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ]","CAS Number":"146-80-5","ChEBI ID":"","Compound Name":"Xanthosine -2.994909","Ionization mode":"-","Mass":"284.0758","Retention Time":"2.994909","Score":"80.64","KEGG ID":"C01762","MS1 Composite Spectrum":"(283.0678, 6043.66)(284.0709, 1004.15)(329.0725, 737.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O6","Frequency":"11","HMP ID":"HMDB00299","LMP ID":""},{"Metabolite":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate","Annotations":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate [ C6 H8 O6, overall=95.71, db=95.71, KEGG ID=C04471, METLIN ID=66189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate","Ionization mode":"-","Mass":"176.0323","Retention Time":"6.0668","Score":"95.71","KEGG ID":"C04471","MS1 Composite Spectrum":"(175.025, 55523.64)(176.0292, 4218.94)(177.0358, 1398.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"(ѩ8-gingerol","Annotations":"(ѩ8-gingerol [ C19 H30 O4, overall=59.87, db=59.87, CAS ID=77398-92-6, METLIN ID=84966 ]","CAS Number":"77398-92-6","ChEBI ID":"","Compound Name":"(ѩ8-gingerol","Ionization mode":"-","Mass":"322.2174","Retention Time":"0.81930006","Score":"59.87","KEGG ID":"","MS1 Composite Spectrum":"(321.2101, 9523.11)(322.2134, 1532.59)(381.2324, 1709.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1004.8368@5.6709003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1004.8368@5.6709003","Ionization mode":"-","Mass":"1004.8368","Retention Time":"5.6709003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1003.8296, 3552.49)(1004.8271, 795.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1016.2309@1.0092","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1016.2309@1.0092","Ionization mode":"-","Mass":"1016.2309","Retention Time":"1.0092","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1015.2243, 3082.99)(1016.2236, 3078.65)(1017.2218, 3851.91)(1018.2229, 2516.56)(1019.2191, 2112.7)(1020.2178, 1011.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"10-dodecynoic acid","Annotations":"10-dodecynoic acid [ C12 H20 O2, overall=86.72, db=86.72, METLIN ID=35127 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-dodecynoic acid","Ionization mode":"-","Mass":"196.1463","Retention Time":"1.0856","Score":"86.72","KEGG ID":"","MS1 Composite Spectrum":"(195.139, 13835.12)(196.1426, 2030.28)(255.1594, 1537.41)(241.1432, 1523.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1147.8207@5.7096","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1147.8207@5.7096","Ionization mode":"-","Mass":"1147.8207","Retention Time":"5.7096","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1182.7924, 1837.87)(1183.7739, 953.16)(1146.8118, 1550.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1247.1143@5.6871996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1247.1143@5.6871996","Ionization mode":"-","Mass":"1247.1143","Retention Time":"5.6871996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1246.1093, 3105.94)(1247.1093, 943.51)(1292.1053, 1708.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1319.0352@2.3173997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1319.0352@2.3173997","Ionization mode":"-","Mass":"1319.0352","Retention Time":"2.3173997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1318.028, 1225.46)(1319.0298, 1518.98)(1320.0262, 1351.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1360.4283@5.6947","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1360.4283@5.6947","Ionization mode":"-","Mass":"1360.4283","Retention Time":"5.6947","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1359.4209, 3185.27)(1360.4277, 709.62)(1405.4143, 1348.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1372.0406@2.2437","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1372.0406@2.2437","Ionization mode":"-","Mass":"1372.0406","Retention Time":"2.2437","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1371.043, 1256.16)(1372.0327, 1125.65)(1373.0326, 1457.7)(1431.0466, 1016.54)(1417.0405, 637.28)(1418.0344, 671.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1392.7722@5.6938004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1392.7722@5.6938004","Ionization mode":"-","Mass":"1392.7722","Retention Time":"5.6938004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.7426, 2386.01)(1428.7494, 1124.13)(1391.7596, 1777.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1397.0469@2.2784","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1397.0469@2.2784","Ionization mode":"-","Mass":"1397.0469","Retention Time":"2.2784","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1396.0396, 526.36)(1397.0314, 761.74)(1398.0326, 738.61)(1399.0339, 1408.1)(1400.0323, 622.5)(1442.0406, 644.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1411.2906@2.3314","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1411.2906@2.3314","Ionization mode":"-","Mass":"1411.2906","Retention Time":"2.3314","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1410.2834, 756.1)(1411.2856, 987.9)(1412.2834, 1277.28)(1413.2834, 1798.04)(1414.2789, 1107.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1426.5446@2.2176","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.5446@2.2176","Ionization mode":"-","Mass":"1426.5446","Retention Time":"2.2176","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.5366, 1087.98)(1426.5396, 716.26)(1427.5364, 718.65)(1428.5319, 0.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1428.042@2.2612","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1428.042@2.2612","Ionization mode":"-","Mass":"1428.042","Retention Time":"2.2612","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.0347, 1908.35)(1428.0375, 1256.96)(1429.036, 1415.48)(1430.0378, 691.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1451.0778@5.6954","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1451.0778@5.6954","Ionization mode":"-","Mass":"1451.0778","Retention Time":"5.6954","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1450.0706, 2503.54)(1451.0767, 1353.91)(1496.065, 1338.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1564.3918@5.6904","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1564.3918@5.6904","Ionization mode":"-","Mass":"1564.3918","Retention Time":"5.6904","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1563.3838, 2145.83)(1564.387, 969.02)(1609.3853, 1240.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"1619.0613@5.6901007","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1619.0613@5.6901007","Ionization mode":"-","Mass":"1619.0613","Retention Time":"5.6901007","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1654.0312, 1587.16)(1655.0372, 923.21)(1618.0533, 1034.2)(1619.0483, 520.11)(1664.046, 736.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Dichloro-3-oxoadipate","Annotations":"2,4-Dichloro-3-oxoadipate [ C6 H6 Cl2 O5, overall=57.23, db=57.23, KEGG ID=C18244, METLIN ID=72090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Dichloro-3-oxoadipate","Ionization mode":"-","Mass":"273.9661","Retention Time":"7.2349","Score":"57.23","KEGG ID":"C18244","MS1 Composite Spectrum":"(272.9591, 9880.66)(273.9604, 3502.24)(274.9575, 3163.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 Cl2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"217.8616@7.6937","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"217.8616@7.6937","Ionization mode":"-","Mass":"217.8616","Retention Time":"7.6937","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(216.854, 6894.8)(217.8542, 1642.55)(218.8564, 697.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"26-hydroxycholesterol 3-sulfate","Annotations":"26-hydroxycholesterol 3-sulfate [ C27 H46 O5 S, overall=90.60, db=90.60, Lipid ID=LMST05020013, METLIN ID=57969 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-hydroxycholesterol 3-sulfate","Ionization mode":"-","Mass":"482.3059","Retention Time":"0.85830003","Score":"90.6","KEGG ID":"","MS1 Composite Spectrum":"(481.2983, 11305.15)(482.3021, 3096.35)(483.3045, 1268.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O5 S","Frequency":"10","HMP ID":"","LMP ID":"LMST05020013"},{"Metabolite":"284.953@1.1925001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"284.953@1.1925001","Ionization mode":"-","Mass":"284.953","Retention Time":"1.1925001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(283.943, 7882.95)(284.9499, 2522.98)(285.9416, 3036.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=84.54, db=84.54, 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":"304.1266","Retention Time":"6.0691","Score":"84.54","KEGG ID":"C15485","MS1 Composite Spectrum":"(339.0935, 2025.23)(303.1197, 7883.31)(304.1222, 1238.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=85.76, db=85.76, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate","Ionization mode":"-","Mass":"228.0634","Retention Time":"0.9983001","Score":"85.76","KEGG ID":"C06581","MS1 Composite Spectrum":"(227.0561, 19549.71)(228.0593, 2494.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"2-Indanone oxime","Annotations":"2-Indanone oxime [ C9 H9 N O, overall=81.11, db=81.11, CAS ID=3349-63-1, KEGG ID=C14639, METLIN ID=70226 ]","CAS Number":"3349-63-1","ChEBI ID":"","Compound Name":"2-Indanone oxime","Ionization mode":"-","Mass":"147.0682","Retention Time":"1.5231001","Score":"81.11","KEGG ID":"C14639","MS1 Composite Spectrum":"(146.0609, 14379.2)(147.0644, 2144.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate","Annotations":"3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=84.87, db=84.87, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7-Dimethyl-2E,6-octadienyl acetate","Ionization mode":"-","Mass":"242.1514","Retention Time":"1.3442999","Score":"84.87","KEGG ID":"C09861","MS1 Composite Spectrum":"(483.2917, 1100.21)(241.1446, 6940.26)(242.1475, 1153.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"10","HMP ID":"","LMP ID":"LMFA05000237"},{"Metabolite":"3-methyl-adipic acid","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=99.13, db=99.13, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid","Ionization mode":"-","Mass":"160.0735","Retention Time":"1.7568","Score":"99.13","KEGG ID":"","MS1 Composite Spectrum":"(319.1366, 562.5)(379.1652, 652.67)(195.0439, 890.66)(159.0663, 72689.43)(160.0694, 6244.3)(161.0736, 1419.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"10","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"493.9426@1.4266999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"493.9426@1.4266999","Ionization mode":"-","Mass":"493.9426","Retention Time":"1.4266999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(528.9119, 1408.12)(529.9011, 1043.29)(530.9089, 16323.98)(492.9348, 2751.71)(493.9288, 1393.43)(494.9326, 10335.93)(495.935, 2914.17)(496.9295, 10356.83)(497.9322, 2627.79)(498.9272, 4165.69)(499.9283, 816.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"4-Phosphopantothenoylcysteine -1.1252","Annotations":"4-Phosphopantothenoylcysteine [ C12 H23 N2 O9 P S, overall=68.49, db=68.49, CAS ID=7196-09-0, KEGG ID=C04352, METLIN ID=58022, HMP ID=HMDB01117 ]","CAS Number":"7196-09-0","ChEBI ID":"","Compound Name":"4-Phosphopantothenoylcysteine -1.1252","Ionization mode":"-","Mass":"402.085","Retention Time":"1.1252","Score":"68.49","KEGG ID":"C04352","MS1 Composite Spectrum":"(401.078, 7797.04)(402.0806, 2302.15)(403.0862, 864.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N2 O9 P S","Frequency":"10","HMP ID":"HMDB01117","LMP ID":""},{"Metabolite":"5-O-Feruloylquinic acid","Annotations":"5-O-Feruloylquinic acid [ C17 H20 O9, overall=73.46, db=73.46, KEGG ID=C02572, METLIN ID=65790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-O-Feruloylquinic acid","Ionization mode":"-","Mass":"368.1125","Retention Time":"2.7788","Score":"73.46","KEGG ID":"C02572","MS1 Composite Spectrum":"(403.087, 606.01)(367.1052, 44547.58)(368.1091, 6861.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O9","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"6?-Methylprednisolone Acetate","Annotations":"6?-Methylprednisolone Acetate [ C24 H32 O6, overall=77.35, db=77.35, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6?-Methylprednisolone Acetate","Ionization mode":"-","Mass":"416.223","Retention Time":"1.0760999","Score":"77.35","KEGG ID":"C08179","MS1 Composite Spectrum":"(415.2157, 17612.67)(416.2181, 4431.05)(417.2153, 1176.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"701.7238@5.7713003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"701.7238@5.7713003","Ionization mode":"-","Mass":"701.7238","Retention Time":"5.7713003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1402.4515, 963.88)(1403.4803, 955.67)(1462.45, 618.07)(1463.4592, 711.98)(700.716, 4744.01)(701.7175, 1043.22)(702.7132, 2100.73)(1438.4193, 612.28)(1439.3976, 584.16)(1440.4004, 593.84)(1441.4073, 0.0)(1442.4102, 790.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"73.9505@2.1738","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"73.9505@2.1738","Ionization mode":"-","Mass":"73.9505","Retention Time":"2.1738","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(108.9205, 1348.83)(72.9432, 4623.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"73.9507@2.2527","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"73.9507@2.2527","Ionization mode":"-","Mass":"73.9507","Retention Time":"2.2527","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(108.9197, 1600.44)(72.9433, 4701.67)(73.9431, 804.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid -1.3797001","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=98.15, db=98.15, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -1.3797001","Ionization mode":"-","Mass":"488.2442","Retention Time":"1.3797001","Score":"98.15","KEGG ID":"","MS1 Composite Spectrum":"(487.2369, 38366.28)(488.2404, 10353.13)(489.2392, 3112.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"10","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"7-Sulfocholic acid -1.4835","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=94.16, db=94.16, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -1.4835","Ionization mode":"-","Mass":"488.2438","Retention Time":"1.4835","Score":"94.16","KEGG ID":"","MS1 Composite Spectrum":"(487.2365, 36176.17)(488.2395, 11234.32)(489.24, 3990.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"10","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"Acetylshikonin","Annotations":"Acetylshikonin [ C18 H18 O6, overall=98.77, db=98.77, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin","Ionization mode":"-","Mass":"330.1102","Retention Time":"1.1028001","Score":"98.77","KEGG ID":"C17413","MS1 Composite Spectrum":"(365.0789, 2535.16)(329.1028, 28218.21)(330.1057, 5328.33)(331.1112, 915.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylshikonin -1.4697","Annotations":"Acetylshikonin [ C18 H18 O6, overall=99.39, db=99.39, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin -1.4697","Ionization mode":"-","Mass":"330.1102","Retention Time":"1.4697","Score":"99.39","KEGG ID":"C17413","MS1 Composite Spectrum":"(659.2124, 2544.08)(660.2152, 1336.37)(365.0798, 4193.96)(366.0833, 980.67)(367.0791, 1640.1)(329.103, 66387.1)(330.1061, 13954.26)(331.1097, 2605.58)(332.111, 390.3)(389.1238, 3467.31)(390.1279, 1035.1)(375.105, 986.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Avenacin B-2","Annotations":"Avenacin B-2 [ C54 H80 O20, overall=96.94, db=96.94, CAS ID=90547-93-6, KEGG ID=C08927, METLIN ID=67276 ]","CAS Number":"90547-93-6","ChEBI ID":"","Compound Name":"Avenacin B-2","Ionization mode":"-","Mass":"1108.5472","Retention Time":"1.0451","Score":"96.94","KEGG ID":"C08927","MS1 Composite Spectrum":"(1107.5393, 44408.69)(1108.5428, 27869.78)(1109.544, 12394.84)(1110.5459, 3771.28)(1111.5452, 1172.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H80 O20","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Benzal chloride -7.2725005","Annotations":"Benzal chloride [ C7 H6 Cl2, overall=57.33, db=57.33, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ]","CAS Number":"98-87-3","ChEBI ID":"","Compound Name":"Benzal chloride -7.2725005","Ionization mode":"-","Mass":"159.9858","Retention Time":"7.2725005","Score":"57.33","KEGG ID":"C19165","MS1 Composite Spectrum":"(158.9786, 17707.84)(159.9799, 2982.87)(160.977, 2395.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H10 Cl N O12 S4","Annotations":"[ C12 H10 Cl N O12 S4, overall=40.20, db=0.00, mfg=80.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H10 Cl N O12 S4","Ionization mode":"-","Mass":"522.8767","Retention Time":"1.426","Score":"40.2","KEGG ID":"","MS1 Composite Spectrum":"(557.8458, 6165.28)(558.8512, 1190.42)(559.8437, 4750.17)(560.852, 700.02)(561.8403, 2356.29)(521.8699, 3926.37)(522.8776, 1455.85)(523.8665, 2721.93)(524.8757, 598.18)(525.8641, 975.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 Cl N O12 S4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H5 N O7 S","Annotations":"[ C12 H5 N O7 S, overall=40.70, db=0.00, mfg=81.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H5 N O7 S","Ionization mode":"-","Mass":"306.9784","Retention Time":"1.6027","Score":"40.7","KEGG ID":"","MS1 Composite Spectrum":"(305.9709, 12448.22)(306.9723, 2845.04)(307.9716, 814.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H5 N O7 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H9 N2 O S3","Annotations":"[ C12 H9 N2 O S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H9 N2 O S3","Ionization mode":"-","Mass":"292.9871","Retention Time":"2.2487","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(291.9791, 4084.7)(337.9859, 1055.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 N2 O S3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H4 N4 O S","Annotations":"[ C13 H4 N4 O S, overall=33.76, db=0.00, mfg=67.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H4 N4 O S","Ionization mode":"-","Mass":"264.0103","Retention Time":"2.2624002","Score":"33.76","KEGG ID":"","MS1 Composite Spectrum":"(263.0029, 7895.08)(264.0126, 1104.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H4 N4 O S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H5 N S3","Annotations":"[ C15 H5 N S3, overall=48.02, db=0.00, mfg=96.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H5 N S3","Ionization mode":"-","Mass":"294.958","Retention Time":"3.0920002","Score":"48.02","KEGG ID":"","MS1 Composite Spectrum":"(293.9509, 5496.54)(294.9531, 1112.36)(295.947, 767.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H5 N S3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H N O8 S","Annotations":"[ C16 H N O8 S, overall=35.55, db=0.00, mfg=71.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H N O8 S","Ionization mode":"-","Mass":"366.9421","Retention Time":"1.0731","Score":"35.55","KEGG ID":"","MS1 Composite Spectrum":"(365.9349, 12217.92)(366.939, 4343.26)(367.9379, 1477.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H N O8 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H22 N2 O4","Annotations":"[ C16 H22 N2 O4, overall=48.13, db=0.00, mfg=96.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H22 N2 O4","Ionization mode":"-","Mass":"306.1581","Retention Time":"2.1111","Score":"48.13","KEGG ID":"","MS1 Composite Spectrum":"(341.1267, 3465.61)(305.1503, 27043.68)(306.154, 5387.17)(307.1559, 1497.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 N O2 S3 -0.9792","Annotations":"[ C16 H3 N O2 S3, overall=42.77, db=0.00, mfg=85.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 N O2 S3 -0.9792","Ionization mode":"-","Mass":"336.9321","Retention Time":"0.9792","Score":"42.77","KEGG ID":"","MS1 Composite Spectrum":"(335.9248, 33696.89)(336.926, 6281.72)(337.925, 3197.93)(338.9272, 595.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 N O2 S3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H7 Cl O18","Annotations":"[ C17 H7 Cl O18, overall=45.84, db=0.00, mfg=91.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H7 Cl O18","Ionization mode":"-","Mass":"533.9324","Retention Time":"0.81939995","Score":"45.84","KEGG ID":"","MS1 Composite Spectrum":"(532.9251, 6428.47)(533.9291, 1186.69)(534.923, 2287.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H7 Cl O18","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H O S2","Annotations":"[ C18 H O S2, overall=39.41, db=0.00, mfg=78.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H O S2","Ionization mode":"-","Mass":"296.9452","Retention Time":"3.4411","Score":"39.41","KEGG ID":"","MS1 Composite Spectrum":"(295.9378, 5800.59)(296.9388, 1188.92)(297.9386, 738.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H O S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H N2 O4 -2.8955998","Annotations":"[ C19 H N2 O4, overall=34.08, db=0.00, mfg=68.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H N2 O4 -2.8955998","Ionization mode":"-","Mass":"320.9919","Retention Time":"2.8955998","Score":"34.08","KEGG ID":"","MS1 Composite Spectrum":"(319.985, 13125.29)(320.9979, 4255.09)(321.9915, 1599.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H N2 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H13 Cl N2 O20 S2","Annotations":"[ C20 H13 Cl N2 O20 S2, overall=42.52, db=0.00, mfg=85.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H13 Cl N2 O20 S2","Ionization mode":"-","Mass":"699.9183","Retention Time":"1.1204998","Score":"42.52","KEGG ID":"","MS1 Composite Spectrum":"(698.911, 12075.52)(699.9141, 1943.66)(700.9081, 4063.22)(701.9112, 783.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H13 Cl N2 O20 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H8 Cl3 N O7","Annotations":"[ C21 H8 Cl3 N O7, overall=47.10, db=0.00, mfg=94.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H8 Cl3 N O7","Ionization mode":"-","Mass":"490.9366","Retention Time":"1.4264","Score":"47.1","KEGG ID":"","MS1 Composite Spectrum":"(525.9099, 1833.55)(526.912, 1122.29)(527.9049, 1794.98)(489.9305, 3923.7)(549.9504, 14579.31)(550.9533, 4343.55)(551.948, 15221.46)(552.9514, 4291.81)(553.9468, 5706.31)(535.9347, 50183.43)(536.9368, 13650.78)(537.9327, 48987.6)(538.9361, 16715.38)(539.9312, 18490.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H8 Cl3 N O7","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H31 N3 O3 S4","Annotations":"[ C22 H31 N3 O3 S4, overall=39.54, db=0.00, mfg=79.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H31 N3 O3 S4","Ionization mode":"-","Mass":"513.1241","Retention Time":"1.0998001","Score":"39.54","KEGG ID":"","MS1 Composite Spectrum":"(512.1175, 5292.99)(513.1189, 1959.32)(514.1187, 1672.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H31 N3 O3 S4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H4 O23 S","Annotations":"[ C24 H4 O23 S, overall=32.17, db=0.00, mfg=64.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H4 O23 S","Ionization mode":"-","Mass":"691.884","Retention Time":"5.6877","Score":"32.17","KEGG ID":"","MS1 Composite Spectrum":"(1382.754, 1765.85)(690.879, 3697.21)(691.8807, 932.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H4 O23 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H31 N7 O5 S2","Annotations":"[ C27 H31 N7 O5 S2, overall=46.04, db=0.00, mfg=92.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H31 N7 O5 S2","Ionization mode":"-","Mass":"597.1819","Retention Time":"0.9223","Score":"46.04","KEGG ID":"","MS1 Composite Spectrum":"(596.175, 11890.47)(597.1771, 4249.35)(598.1775, 2256.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H31 N7 O5 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 Cl O -2.1999002","Annotations":"[ C3 H2 Cl O, overall=22.33, db=0.00, mfg=44.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 Cl O -2.1999002","Ionization mode":"-","Mass":"88.9799","Retention Time":"2.1999002","Score":"22.33","KEGG ID":"","MS1 Composite Spectrum":"(176.9529, 1528.78)(123.9495, 4311.98)(87.973, 10075.74)(88.9831, 774.86)(89.97, 5685.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 Cl O","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H8 O S","Annotations":"[ C3 H8 O S, overall=32.74, db=0.00, mfg=65.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H8 O S","Ionization mode":"-","Mass":"92.0293","Retention Time":"1.0709","Score":"32.74","KEGG ID":"","MS1 Composite Spectrum":"(91.022, 10624.62)(92.0235, 1159.72)(151.0452, 580.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H8 O2 S2","Annotations":"[ C3 H8 O2 S2, overall=22.00, db=0.00, mfg=44.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H8 O2 S2","Ionization mode":"-","Mass":"139.9951","Retention Time":"2.3426","Score":"22","KEGG ID":"","MS1 Composite Spectrum":"(278.9817, 1290.47)(324.9896, 1121.26)(138.9882, 2293.53)(314.9636, 838.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O2 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H2 N3 S2","Annotations":"[ C30 H2 N3 S2, overall=47.56, db=0.00, mfg=95.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H2 N3 S2","Ionization mode":"-","Mass":"467.9687","Retention Time":"1.477","Score":"47.56","KEGG ID":"","MS1 Composite Spectrum":"(466.9614, 13970.18)(467.9639, 4411.04)(468.9628, 1802.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H2 N3 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H6 O27 S2","Annotations":"[ C30 H6 O27 S2, overall=32.48, db=0.00, mfg=64.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H6 O27 S2","Ionization mode":"-","Mass":"861.8545","Retention Time":"5.6685","Score":"32.48","KEGG ID":"","MS1 Composite Spectrum":"(860.8481, 9573.18)(861.849, 1871.7)(862.8324, 663.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H6 O27 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H43 N12 O4","Annotations":"[ C32 H43 N12 O4, overall=49.05, db=0.00, mfg=98.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H43 N12 O4","Ionization mode":"-","Mass":"659.3519","Retention Time":"1.5184","Score":"49.05","KEGG ID":"","MS1 Composite Spectrum":"(658.3453, 13792.17)(659.348, 5820.73)(660.3509, 1424.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H43 N12 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H35 N O S2","Annotations":"[ C35 H35 N O S2, overall=45.00, db=0.00, mfg=90.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H35 N O S2","Ionization mode":"-","Mass":"549.2148","Retention Time":"1.6835","Score":"45","KEGG ID":"","MS1 Composite Spectrum":"(548.2076, 19787.84)(549.2105, 7950.37)(550.2129, 3303.29)(594.2111, 786.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H35 N O S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H35 N O2 S2","Annotations":"[ C36 H35 N O2 S2, overall=43.26, db=0.00, mfg=86.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H35 N O2 S2","Ionization mode":"-","Mass":"577.2102","Retention Time":"1.2459999","Score":"43.26","KEGG ID":"","MS1 Composite Spectrum":"(576.203, 5752.84)(577.206, 2513.86)(578.2112, 1056.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H35 N O2 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H42 O5","Annotations":"[ C39 H42 O5, overall=49.00, db=0.00, mfg=98.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H42 O5","Ionization mode":"-","Mass":"590.3072","Retention Time":"1.1927001","Score":"49","KEGG ID":"","MS1 Composite Spectrum":"(589.296, 9012.2)(590.3003, 3630.94)(591.3034, 895.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H42 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 Cl O4","Annotations":"[ C5 H6 Cl O4, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 Cl O4","Ionization mode":"-","Mass":"164.9961","Retention Time":"2.194","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(199.9654, 1705.94)(163.9881, 2568.35)(224.0082, 2026.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 Cl O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H8 N3 O5 S2","Annotations":"[ C6 H8 N3 O5 S2, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H8 N3 O5 S2","Ionization mode":"-","Mass":"265.9901","Retention Time":"2.3268","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(264.9833, 3077.99)(310.9856, 1786.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N3 O5 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H10 Cl O S3","Annotations":"[ C8 H10 Cl O S3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H10 Cl O S3","Ionization mode":"-","Mass":"252.9566","Retention Time":"2.2856002","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(251.951, 1803.57)(311.9685, 870.82)(297.955, 1650.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 Cl O S3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 O2","Annotations":"[ C8 H2 O2, overall=23.77, db=0.00, mfg=47.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 O2","Ionization mode":"-","Mass":"130.0091","Retention Time":"2.332","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(259.0109, 2727.28)(305.0108, 1526.18)(306.0116, 885.35)(128.9998, 1367.01)(189.0208, 1347.07)(294.9805, 1626.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H3 N O7 S2","Annotations":"[ C8 H3 N O7 S2, overall=29.68, db=0.00, mfg=59.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H3 N O7 S2","Ionization mode":"-","Mass":"288.935","Retention Time":"0.8473999","Score":"29.68","KEGG ID":"","MS1 Composite Spectrum":"(323.9075, 1386.7)(287.9271, 6579.63)(288.9303, 1422.45)(333.9328, 2538.29)(334.9297, 893.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H3 N O7 S2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H7 N5","Annotations":"[ C9 H7 N5, overall=37.51, db=0.00, mfg=75.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H7 N5","Ionization mode":"-","Mass":"185.0689","Retention Time":"1.3682001","Score":"37.51","KEGG ID":"","MS1 Composite Spectrum":"(415.1346, 751.68)(184.0617, 12135.49)(185.0646, 2007.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10561","Annotations":"CAY10561 [ C22 H15 Cl2 F N4 O2, overall=53.77, db=53.77, CAS ID=933786-58-4, METLIN ID=45210 ]","CAS Number":"933786-58-4","ChEBI ID":"","Compound Name":"CAY10561","Ionization mode":"-","Mass":"502.0578","Retention Time":"1.0892999","Score":"53.77","KEGG ID":"","MS1 Composite Spectrum":"(501.0512, 3271.59)(502.0523, 1364.02)(503.049, 1988.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H15 Cl2 F N4 O2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene","Annotations":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=58.96, db=58.96, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ]","CAS Number":"162794-84-5","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene","Ionization mode":"-","Mass":"206.0599","Retention Time":"2.7628","Score":"58.96","KEGG ID":"C14092","MS1 Composite Spectrum":"(411.1087, 1823.79)(241.0297, 1901.15)(242.0432, 512.82)(243.0251, 704.11)(205.0529, 3942.0)(206.0552, 719.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclohexylsulfamate","Annotations":"Cyclohexylsulfamate [ C6 H13 N O3 S, overall=41.23, db=41.23, CAS ID=100-88-9, KEGG ID=C02824, METLIN ID=65844 ]","CAS Number":"100-88-9","ChEBI ID":"","Compound Name":"Cyclohexylsulfamate","Ionization mode":"-","Mass":"239.0848","Retention Time":"0.8752001","Score":"41.23","KEGG ID":"C02824","MS1 Composite Spectrum":"(477.1617, 6357.34)(478.165, 1390.19)(238.0777, 9038.64)(239.0783, 2344.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O3 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Cytochalasin E","Annotations":"Cytochalasin E [ C28 H33 N O7, overall=94.76, db=94.76, CAS ID=36011-19-5, METLIN ID=44249 ]","CAS Number":"36011-19-5","ChEBI ID":"","Compound Name":"Cytochalasin E","Ionization mode":"-","Mass":"541.2314","Retention Time":"0.9204","Score":"94.76","KEGG ID":"","MS1 Composite Spectrum":"(540.224, 16216.39)(541.2279, 4875.45)(542.229, 1702.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H33 N O7","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0)","Annotations":"DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0) [ C40 H70 O5, overall=89.37, db=89.37, METLIN ID=59143, HMP ID=HMDB07677 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0)","Ionization mode":"-","Mass":"630.5215","Retention Time":"1.0868","Score":"89.37","KEGG ID":"","MS1 Composite Spectrum":"(665.4936, 1283.09)(629.5147, 7175.21)(630.5169, 2718.75)(631.5184, 931.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H70 O5","Frequency":"10","HMP ID":"HMDB07677","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 -2.9599998","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.75, db=83.75, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 -2.9599998","Ionization mode":"-","Mass":"324.1687","Retention Time":"2.9599998","Score":"83.75","KEGG ID":"","MS1 Composite Spectrum":"(359.1376, 4130.6)(360.1414, 1672.8)(361.1371, 1852.75)(323.1614, 6551.09)(324.165, 1351.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 -3.3618","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=85.42, db=85.42, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 -3.3618","Ionization mode":"-","Mass":"324.1685","Retention Time":"3.3618","Score":"85.42","KEGG ID":"","MS1 Composite Spectrum":"(359.1373, 3448.34)(360.1393, 910.61)(361.1359, 1395.66)(323.1613, 7441.26)(324.1646, 1420.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"D-Threitol","Annotations":"D-Threitol [ C4 H10 O4, overall=52.29, db=52.29, CAS ID=2418-52-2, KEGG ID=C16884, METLIN ID=58213, HMP ID=HMDB04136 ]","CAS Number":"2418-52-2","ChEBI ID":"","Compound Name":"D-Threitol","Ionization mode":"-","Mass":"122.0604","Retention Time":"1.1931","Score":"52.29","KEGG ID":"C16884","MS1 Composite Spectrum":"(243.1195, 1288.81)(121.0532, 158707.19)(122.0563, 14460.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 O4","Frequency":"10","HMP ID":"HMDB04136","LMP ID":""},{"Metabolite":"H 182/26","Annotations":"H 182/26 [ C16 H11 Cl2 N O4, overall=36.70, db=36.70, CAS ID=96558-26-8, METLIN ID=2670 ]","CAS Number":"96558-26-8","ChEBI ID":"","Compound Name":"H 182/26","Ionization mode":"-","Mass":"397.0085","Retention Time":"1.9706001","Score":"36.7","KEGG ID":"","MS1 Composite Spectrum":"(396.0012, 12129.51)(397.0028, 3051.86)(398.0038, 1149.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H11 Cl2 N O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Hildgardtene","Annotations":"Hildgardtene [ C21 H20 O3, overall=62.60, db=62.60, Lipid ID=LMPK12020282, METLIN ID=47498 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hildgardtene","Ionization mode":"-","Mass":"320.138","Retention Time":"2.2116","Score":"62.6","KEGG ID":"","MS1 Composite Spectrum":"(355.1073, 8750.66)(356.1098, 1859.34)(357.1074, 3434.51)(685.271, 741.79)(319.1302, 4735.96)(320.1322, 1211.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O3","Frequency":"10","HMP ID":"","LMP ID":"LMPK12020282"},{"Metabolite":"Inosine","Annotations":"Inosine [ C10 H12 N4 O5, overall=94.18, db=94.18, CAS ID=58-63-9, KEGG ID=C00294, METLIN ID=84, HMP ID=HMDB00195 ]","CAS Number":"58-63-9","ChEBI ID":"","Compound Name":"Inosine","Ionization mode":"-","Mass":"268.0806","Retention Time":"3.1448998","Score":"94.18","KEGG ID":"C00294","MS1 Composite Spectrum":"(267.0736, 14482.35)(268.0769, 1950.99)(269.0768, 809.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"10","HMP ID":"HMDB00195","LMP ID":""},{"Metabolite":"iPF2?-IV","Annotations":"iPF2?-IV [ C20 H34 O5, overall=89.43, db=89.43, CAS ID=331962-00-6, METLIN ID=45675 ]","CAS Number":"331962-00-6","ChEBI ID":"","Compound Name":"iPF2?-IV","Ionization mode":"-","Mass":"354.2403","Retention Time":"1.286","Score":"89.43","KEGG ID":"","MS1 Composite Spectrum":"(389.206, 855.29)(753.4748, 1107.1)(353.2329, 17028.72)(354.2361, 3708.34)(355.2458, 1168.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O5","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Lauryl hydrogen sulfate -2.4088","Annotations":"Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=74.87, db=74.87, 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 -2.4088","Ionization mode":"-","Mass":"266.1549","Retention Time":"2.4088","Score":"74.87","KEGG ID":"C11166","MS1 Composite Spectrum":"(591.3191, 673.84)(265.1479, 4649.85)(266.1523, 559.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O4 S","Frequency":"10","HMP ID":"HMDB05004","LMP ID":""},{"Metabolite":"L-beta-aspartyl-L-alanine","Annotations":"L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=99.40, db=99.40, METLIN ID=62011, HMP ID=HMDB11162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-beta-aspartyl-L-alanine","Ionization mode":"-","Mass":"204.0746","Retention Time":"2.1642","Score":"99.4","KEGG ID":"","MS1 Composite Spectrum":"(239.0446, 16445.78)(240.0497, 1857.26)(241.0426, 5748.13)(242.0523, 513.56)(203.0676, 110191.89)(204.0705, 10183.47)(205.0711, 2214.27)(263.09, 576.37)(443.1149, 739.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5","Frequency":"10","HMP ID":"HMDB11162","LMP ID":""},{"Metabolite":"L-beta-aspartyl-L-alanine -2.2725","Annotations":"L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=81.71, db=81.71, METLIN ID=62011, HMP ID=HMDB11162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-beta-aspartyl-L-alanine -2.2725","Ionization mode":"-","Mass":"204.0748","Retention Time":"2.2725","Score":"81.71","KEGG ID":"","MS1 Composite Spectrum":"(239.0442, 5555.67)(240.048, 982.83)(241.0421, 2415.82)(203.0677, 3592.15)(204.0674, 1409.91)(205.0699, 1132.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5","Frequency":"10","HMP ID":"HMDB11162","LMP ID":""},{"Metabolite":"Lys Lys Trp","Annotations":"Lys Lys Trp [ C23 H36 N6 O4, overall=72.98, db=72.98, METLIN ID=23569 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Lys Trp","Ionization mode":"-","Mass":"460.2795","Retention Time":"1.2626","Score":"72.98","KEGG ID":"","MS1 Composite Spectrum":"(459.2722, 4437.75)(460.2768, 1660.86)(461.2776, 960.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N6 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Minosaminomycin","Annotations":"Minosaminomycin [ C25 H46 N8 O10, overall=65.68, db=65.68, CAS ID=51746-09-9, KEGG ID=C17969, METLIN ID=71965 ]","CAS Number":"51746-09-9","ChEBI ID":"","Compound Name":"Minosaminomycin","Ionization mode":"-","Mass":"618.3379","Retention Time":"1.5194","Score":"65.68","KEGG ID":"C17969","MS1 Composite Spectrum":"(653.3028, 1001.14)(617.3313, 9845.97)(618.3345, 3533.95)(619.3376, 1138.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H46 N8 O10","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Phorate","Annotations":"Phorate [ C7 H17 O2 P S3, overall=46.75, db=46.75, CAS ID=298-02-2, KEGG ID=C18690, METLIN ID=44563 ]","CAS Number":"298-02-2","ChEBI ID":"","Compound Name":"Phorate","Ionization mode":"-","Mass":"260.0152","Retention Time":"2.2054","Score":"46.75","KEGG ID":"C18690","MS1 Composite Spectrum":"(294.9844, 1171.27)(259.0095, 3510.33)(305.0115, 3961.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 O2 P S3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Pregna-4,16-diene-3,11,20-trione -1.1098","Annotations":"Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=64.33, db=64.33, KEGG ID=C15146, METLIN ID=70636 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pregna-4,16-diene-3,11,20-trione -1.1098","Ionization mode":"-","Mass":"326.1915","Retention Time":"1.1098","Score":"64.33","KEGG ID":"C15146","MS1 Composite Spectrum":"(361.162, 818.34)(325.1843, 47852.98)(326.1877, 11558.86)(327.1839, 4145.94)(328.182, 631.92)(385.2043, 594.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O3","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid -1.7196001","Annotations":"Thiodiacetic acid [ C4 H6 O4 S, overall=83.26, db=83.26, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ]","CAS Number":"123-93-3","ChEBI ID":"","Compound Name":"Thiodiacetic acid -1.7196001","Ionization mode":"-","Mass":"210.0198","Retention Time":"1.7196001","Score":"83.26","KEGG ID":"C14872","MS1 Composite Spectrum":"(209.0125, 8702.34)(210.0163, 1013.07)(211.0198, 545.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -2.2310998","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=55.45, db=55.45, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -2.2310998","Ionization mode":"-","Mass":"165.9923","Retention Time":"2.2310998","Score":"55.45","KEGG ID":"C14873","MS1 Composite Spectrum":"(164.9849, 3977.27)(165.9862, 1037.15)(166.9834, 1063.11)(366.9504, 633.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"TRIM","Annotations":"TRIM [ C10 H7 F3 N2, overall=79.48, db=79.48, CAS ID=25371-96-4, METLIN ID=64871 ]","CAS Number":"25371-96-4","ChEBI ID":"","Compound Name":"TRIM","Ionization mode":"-","Mass":"212.0549","Retention Time":"1.3096001","Score":"79.48","KEGG ID":"","MS1 Composite Spectrum":"(211.0475, 29770.2)(212.0508, 3007.39)(257.0491, 614.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 F3 N2","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Val His Trp","Annotations":"Val His Trp [ C22 H28 N6 O4, overall=71.78, db=71.78, METLIN ID=22592 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val His Trp","Ionization mode":"-","Mass":"486.2182","Retention Time":"1.2134","Score":"71.78","KEGG ID":"","MS1 Composite Spectrum":"(485.2156, 7303.21)(486.2198, 2531.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 N6 O4","Frequency":"10","HMP ID":"","LMP ID":""},{"Metabolite":"Wightin","Annotations":"Wightin [ C18 H16 O7, overall=42.17, db=42.17, Lipid ID=LMPK12111307, METLIN ID=49731 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Wightin","Ionization mode":"-","Mass":"344.0874","Retention Time":"2.3999999","Score":"42.17","KEGG ID":"","MS1 Composite Spectrum":"(379.0601, 751.09)(343.0801, 11082.64)(344.0857, 2413.71)(345.0801, 2087.81)(346.0815, 646.13)(347.0956, 0.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O7","Frequency":"10","HMP ID":"","LMP ID":"LMPK12111307"},{"Metabolite":"(+)-Eudesmin -0.9653334","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=73.60, db=73.60, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -0.9653334","Ionization mode":"-","Mass":"386.1759","Retention Time":"0.9653334","Score":"73.6","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1687, 13161.33)(386.1723, 3063.04)(387.1732, 1168.91)(445.1902, 1146.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-Lactate","Annotations":"(R)-Lactate [ C3 H6 O3, overall=47.57, db=47.57, CAS ID=10326-41-7, KEGG ID=C00256, METLIN ID=63226 ]","CAS Number":"10326-41-7","ChEBI ID":"","Compound Name":"(R)-Lactate","Ionization mode":"-","Mass":"90.0316","Retention Time":"2.7883334","Score":"47.57","KEGG ID":"C00256","MS1 Composite Spectrum":"(179.056, 3929.35)(225.0617, 2566.04)(89.0245, 4024.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"?,?-Trehalose","Annotations":"?,?-Trehalose [ C12 H22 O11, overall=96.35, db=96.35, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ]","CAS Number":"99-20-7","ChEBI ID":"","Compound Name":"?,?-Trehalose","Ionization mode":"-","Mass":"342.116","Retention Time":"5.7026663","Score":"96.35","KEGG ID":"C01083","MS1 Composite Spectrum":"(341.1088, 14623.64)(342.1124, 2005.16)(343.112, 887.71)(387.1131, 903.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1156.466@5.6889997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1156.466@5.6889997","Ionization mode":"-","Mass":"1156.466","Retention Time":"5.6889997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1155.4601, 3046.11)(1156.4675, 544.05)(1201.4552, 1494.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=51.59, db=51.59, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid","Ionization mode":"-","Mass":"328.2228","Retention Time":"1.2801112","Score":"51.59","KEGG ID":"","MS1 Composite Spectrum":"(327.2155, 4112.9)(328.2194, 1461.25)(387.2391, 987.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1201.7905@5.6728883","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1201.7905@5.6728883","Ionization mode":"-","Mass":"1201.7905","Retention Time":"5.6728883","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1200.7827, 7621.47)(1201.785, 1858.84)(1202.7759, 911.57)(1246.7802, 1668.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1224.4543@5.691","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1224.4543@5.691","Ionization mode":"-","Mass":"1224.4543","Retention Time":"5.691","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1223.4464, 2831.4)(1224.4481, 854.84)(1269.4456, 1519.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"126.9537@2.2184446","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"126.9537@2.2184446","Ionization mode":"-","Mass":"126.9537","Retention Time":"2.2184446","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(125.9466, 4322.54)(126.947, 1307.85)(127.9446, 1703.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1372.539@2.2637777","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1372.539@2.2637777","Ionization mode":"-","Mass":"1372.539","Retention Time":"2.2637777","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1371.5316, 1269.34)(1372.5312, 1479.44)(1373.5312, 1138.18)(1431.5427, 653.2)(1417.5374, 940.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1374.04@2.3076668","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1374.04@2.3076668","Ionization mode":"-","Mass":"1374.04","Retention Time":"2.3076668","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1373.035, 1098.75)(1374.033, 1604.22)(1375.029, 663.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1413.0446@2.2667778","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1413.0446@2.2667778","Ionization mode":"-","Mass":"1413.0446","Retention Time":"2.2667778","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1412.032, 706.66)(1413.0347, 1057.52)(1414.0336, 1177.71)(1415.0367, 721.22)(1416.0286, 389.49)(1458.0337, 622.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1413.2925@2.2424443","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1413.2925@2.2424443","Ionization mode":"-","Mass":"1413.2925","Retention Time":"2.2424443","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1412.2833, 1029.78)(1413.2815, 1196.19)(1414.2869, 910.06)(1415.2756, 883.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1460.423@5.690889","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1460.423@5.690889","Ionization mode":"-","Mass":"1460.423","Retention Time":"5.690889","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1495.398, 2171.66)(1496.4004, 909.32)(1459.4141, 817.22)(1460.4141, 671.31)(1505.4084, 902.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1569.0638@5.6927776","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1569.0638@5.6927776","Ionization mode":"-","Mass":"1569.0638","Retention Time":"5.6927776","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1568.0566, 2012.2)(1569.0571, 987.41)(1614.0494, 1077.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"1614.389@5.6947775","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1614.389@5.6947775","Ionization mode":"-","Mass":"1614.389","Retention Time":"5.6947775","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1613.3822, 1644.84)(1614.3782, 1076.49)(1659.3749, 1196.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide","Annotations":"17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=77.56, db=77.56, METLIN ID=64707 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenoxy trinor PGF2? ethyl amide","Ionization mode":"-","Mass":"477.2695","Retention Time":"1.3383334","Score":"77.56","KEGG ID":"","MS1 Composite Spectrum":"(476.2623, 8172.29)(477.2664, 2509.51)(478.267, 779.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"203.9368@0.9165555","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"203.9368@0.9165555","Ionization mode":"-","Mass":"203.9368","Retention Time":"0.9165555","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(202.9297, 5468.62)(203.9339, 1977.13)(204.9328, 5482.91)(205.9343, 755.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"222.8508@2.1146667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"222.8508@2.1146667","Ionization mode":"-","Mass":"222.8508","Retention Time":"2.1146667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(257.8197, 10599.56)(258.8247, 1081.14)(259.8173, 4180.63)(260.8241, 407.44)(221.8489, 4709.08)(222.8504, 1147.41)(223.8486, 3101.96)(267.8515, 937.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3,3'-Dimethoxybenzidine","Annotations":"3,3'-Dimethoxybenzidine [ C14 H16 N2 O2, overall=79.46, db=79.46, 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":"258.1378","Retention Time":"2.2698889","Score":"79.46","KEGG ID":"C19231","MS1 Composite Spectrum":"(257.1305, 2978.09)(258.1352, 930.61)(259.1188, 1142.14)(303.1345, 7605.36)(304.1381, 1764.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-dioxo-decanoic acid","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=74.66, db=74.66, METLIN ID=35769 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid","Ionization mode":"-","Mass":"200.1046","Retention Time":"1.2525555","Score":"74.66","KEGG ID":"","MS1 Composite Spectrum":"(199.0973, 12866.45)(200.1003, 2351.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"370.1338@2.4248886","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"370.1338@2.4248886","Ionization mode":"-","Mass":"370.1338","Retention Time":"2.4248886","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(369.1266, 2700.6)(370.1352, 1158.47)(371.1363, 7127.72)(372.1377, 1071.48)(373.1361, 2590.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"3-Furoic acid","Annotations":"3-Furoic acid [ C5 H4 O3, overall=84.92, db=84.92, CAS ID=488-93-7, METLIN ID=5433, HMP ID=HMDB00444 ]","CAS Number":"488-93-7","ChEBI ID":"","Compound Name":"3-Furoic acid","Ionization mode":"-","Mass":"112.0161","Retention Time":"6.066","Score":"84.92","KEGG ID":"","MS1 Composite Spectrum":"(111.009, 3930.52)(171.0333, 690.36)(157.0142, 14371.29)(158.0163, 1094.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 O3","Frequency":"9","HMP ID":"HMDB00444","LMP ID":""},{"Metabolite":"4-Sulfobenzyl alcohol","Annotations":"4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=98.25, db=98.25, KEGG ID=C06678, METLIN ID=66489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzyl alcohol","Ionization mode":"-","Mass":"188.0143","Retention Time":"0.7756666","Score":"98.25","KEGG ID":"C06678","MS1 Composite Spectrum":"(187.007, 63593.45)(188.0105, 5956.31)(189.0054, 2563.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O4 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"5?-Cyprinolsulfate","Annotations":"5?-Cyprinolsulfate [ C27 H48 O8 S, overall=62.39, db=62.39, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cyprinolsulfate","Ionization mode":"-","Mass":"532.3053","Retention Time":"1.4928889","Score":"62.39","KEGG ID":"C05468","MS1 Composite Spectrum":"(531.2981, 4091.24)(532.303, 1374.72)(533.3072, 1439.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O8 S","Frequency":"9","HMP ID":"","LMP ID":"LMST05020004"},{"Metabolite":"5-Acetylamino-6-formylamino-3-methyluracil","Annotations":"5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, overall=83.53, db=83.53, KEGG ID=C16365, METLIN ID=61973, HMP ID=HMDB11105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Acetylamino-6-formylamino-3-methyluracil","Ionization mode":"-","Mass":"226.0701","Retention Time":"1.7125555","Score":"83.53","KEGG ID":"C16365","MS1 Composite Spectrum":"(225.0628, 16268.82)(226.0666, 1987.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 O4","Frequency":"9","HMP ID":"HMDB11105","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde -1.1259999","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=69.84, db=69.84, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde -1.1259999","Ionization mode":"-","Mass":"110.0368","Retention Time":"1.1259999","Score":"69.84","KEGG ID":"C11115","MS1 Composite Spectrum":"(219.0669, 985.73)(109.0297, 12543.87)(110.0319, 1809.07)(155.0361, 577.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"617.761@5.7722225","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"617.761@5.7722225","Ionization mode":"-","Mass":"617.761","Retention Time":"5.7722225","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1234.5222, 863.88)(1294.5251, 655.29)(616.7526, 4350.64)(617.7567, 667.81)(618.7542, 1884.42)(1270.4911, 652.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"781.5309@1.1096667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"781.5309@1.1096667","Ionization mode":"-","Mass":"781.5309","Retention Time":"1.1096667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(780.5236, 5431.86)(781.546, 4974.63)(782.5494, 2279.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"8-Dimethylallyllisetin","Annotations":"8-Dimethylallyllisetin [ C26 H26 O7, overall=52.66, db=52.66, Lipid ID=LMPK12160008, METLIN ID=53187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Dimethylallyllisetin","Ionization mode":"-","Mass":"496.1763","Retention Time":"7.3444443","Score":"52.66","KEGG ID":"","MS1 Composite Spectrum":"(495.1698, 4093.38)(496.1715, 2024.9)(497.1695, 1038.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 O7","Frequency":"9","HMP ID":"","LMP ID":"LMPK12160008"},{"Metabolite":"946.518@2.2936668","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"946.518@2.2936668","Ionization mode":"-","Mass":"946.518","Retention Time":"2.2936668","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(945.5137, 1720.11)(946.5107, 1358.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Acetic acid","Annotations":"Acetic acid [ C2 H4 O2, overall=68.50, db=68.50, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ]","CAS Number":"64-19-7","ChEBI ID":"","Compound Name":"Acetic acid","Ionization mode":"-","Mass":"60.0211","Retention Time":"2.8979998","Score":"68.5","KEGG ID":"C00033","MS1 Composite Spectrum":"(179.0561, 3909.55)(180.0599, 644.96)(59.0138, 3730.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 O2","Frequency":"9","HMP ID":"HMDB00042","LMP ID":"LMFA01010002"},{"Metabolite":"Bisindolylmaleimide I","Annotations":"Bisindolylmaleimide I [ C25 H24 N4 O2, overall=76.85, db=76.85, CAS ID=133052-90-1, KEGG ID=C11238, METLIN ID=45523 ]","CAS Number":"133052-90-1","ChEBI ID":"","Compound Name":"Bisindolylmaleimide I","Ionization mode":"-","Mass":"412.1909","Retention Time":"0.93011105","Score":"76.85","KEGG ID":"C11238","MS1 Composite Spectrum":"(411.1837, 5340.03)(412.1861, 1749.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 N4 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H19 Cl N4 O S4","Annotations":"[ C14 H19 Cl N4 O S4, overall=39.49, db=0.00, mfg=78.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H19 Cl N4 O S4","Ionization mode":"-","Mass":"422.0112","Retention Time":"1.4272221","Score":"39.49","KEGG ID":"","MS1 Composite Spectrum":"(456.9797, 2528.58)(421.0043, 1665.39)(422.0059, 866.59)(423.0018, 1526.38)(467.0122, 3725.05)(468.0143, 1187.65)(469.0079, 2092.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 Cl N4 O S4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H20 N10 O3 S3","Annotations":"[ C14 H20 N10 O3 S3, overall=48.21, db=0.00, mfg=96.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H20 N10 O3 S3","Ionization mode":"-","Mass":"472.087","Retention Time":"2.8968887","Score":"48.21","KEGG ID":"","MS1 Composite Spectrum":"(507.0562, 1857.79)(471.0814, 5320.14)(472.0828, 1125.19)(473.0796, 871.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N10 O3 S3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H6 N7 S4","Annotations":"[ C14 H6 N7 S4, overall=46.76, db=0.00, mfg=93.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H6 N7 S4","Ionization mode":"-","Mass":"399.9558","Retention Time":"2.1923332","Score":"46.76","KEGG ID":"","MS1 Composite Spectrum":"(398.9489, 3304.57)(399.9501, 622.7)(400.9476, 601.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H6 N7 S4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H26 O5","Annotations":"[ C15 H26 O5, overall=49.43, db=0.00, mfg=98.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H26 O5","Ionization mode":"-","Mass":"286.1777","Retention Time":"1.6311111","Score":"49.43","KEGG ID":"","MS1 Composite Spectrum":"(321.1456, 3332.9)(285.1705, 50313.98)(286.1738, 9319.3)(287.1766, 1375.1)(331.1747, 1228.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H3 N S2","Annotations":"[ C15 H3 N S2, overall=45.21, db=0.00, mfg=90.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H3 N S2","Ionization mode":"-","Mass":"260.9699","Retention Time":"1.1267776","Score":"45.21","KEGG ID":"","MS1 Composite Spectrum":"(259.9624, 7384.63)(260.9641, 1524.01)(261.9604, 838.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H3 N S2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H37 Cl N8","Annotations":"[ C16 H37 Cl N8, overall=41.77, db=0.00, mfg=83.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H37 Cl N8","Ionization mode":"-","Mass":"376.2823","Retention Time":"1.1173334","Score":"41.77","KEGG ID":"","MS1 Composite Spectrum":"(411.2491, 682.35)(375.2743, 4011.61)(376.2771, 1037.08)(377.2748, 1415.85)(435.2992, 683.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H37 Cl N8","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H18 Cl2 N2 O S5","Annotations":"[ C17 H18 Cl2 N2 O S5, overall=46.86, db=0.00, mfg=93.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H18 Cl2 N2 O S5","Ionization mode":"-","Mass":"495.9392","Retention Time":"1.4262221","Score":"46.86","KEGG ID":"","MS1 Composite Spectrum":"(530.9086, 13533.02)(531.9121, 3745.73)(532.9089, 15657.54)(533.9247, 5124.15)(494.9323, 9709.41)(495.9349, 2380.67)(496.9302, 8146.01)(497.9311, 2423.06)(498.9274, 3068.27)(554.9526, 1329.4)(555.9521, 819.1)(556.9492, 2255.52)(557.9518, 1231.83)(558.9473, 2058.38)(540.9369, 20161.39)(541.9364, 6453.67)(542.9347, 13367.88)(543.9366, 3574.04)(544.9336, 4111.1)(545.9342, 749.33)(546.932, 683.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 Cl2 N2 O S5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H19 N14 O3 S","Annotations":"[ C17 H19 N14 O3 S, overall=47.91, db=0.00, mfg=95.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H19 N14 O3 S","Ionization mode":"-","Mass":"499.1482","Retention Time":"0.9106667","Score":"47.91","KEGG ID":"","MS1 Composite Spectrum":"(498.141, 11106.27)(499.1421, 2461.43)(500.1393, 1085.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N14 O3 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H25 Cl3 O11 S","Annotations":"[ C17 H25 Cl3 O11 S, overall=49.40, db=0.00, mfg=98.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H25 Cl3 O11 S","Ionization mode":"-","Mass":"542.0135","Retention Time":"1.4273332","Score":"49.4","KEGG ID":"","MS1 Composite Spectrum":"(541.0062, 20550.99)(542.0086, 4187.07)(543.0033, 21218.72)(544.0058, 3860.53)(545.0002, 7919.07)(546.0042, 1009.22)(546.9969, 1164.52)(587.0157, 12094.39)(588.0188, 2639.0)(589.0132, 12046.46)(590.017, 2591.43)(591.0107, 4898.73)(592.0147, 885.5)(593.0133, 795.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 Cl3 O11 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H3 N3 O6","Annotations":"[ C17 H3 N3 O6, overall=46.74, db=0.00, mfg=93.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H3 N3 O6","Ionization mode":"-","Mass":"345.0021","Retention Time":"7.766556","Score":"46.74","KEGG ID":"","MS1 Composite Spectrum":"(343.9948, 65544.56)(344.9979, 9405.55)(345.9992, 1838.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H3 N3 O6","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H7 Cl O18 -1.12","Annotations":"[ C17 H7 Cl O18, overall=44.50, db=0.00, mfg=89.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H7 Cl O18 -1.12","Ionization mode":"-","Mass":"533.9325","Retention Time":"1.12","Score":"44.5","KEGG ID":"","MS1 Composite Spectrum":"(532.9252, 8105.18)(533.9291, 889.29)(534.9225, 3109.16)(535.9234, 525.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H7 Cl O18","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H Cl O3","Annotations":"[ C18 H Cl O3, overall=30.33, db=0.00, mfg=60.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H Cl O3","Ionization mode":"-","Mass":"299.9594","Retention Time":"2.3625555","Score":"30.33","KEGG ID":"","MS1 Composite Spectrum":"(598.9155, 660.59)(298.9512, 3246.18)(299.9528, 1067.88)(300.9567, 1608.03)(344.9565, 772.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H Cl O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H14 Cl3 N S5","Annotations":"[ C19 H14 Cl3 N S5, overall=36.48, db=0.00, mfg=72.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H14 Cl3 N S5","Ionization mode":"-","Mass":"520.8789","Retention Time":"1.4278889","Score":"36.48","KEGG ID":"","MS1 Composite Spectrum":"(555.8475, 2595.29)(556.8518, 711.5)(557.8454, 4747.22)(558.8518, 884.79)(559.8441, 3828.33)(560.848, 668.8)(519.8736, 3121.96)(520.8792, 1016.05)(521.8697, 4579.71)(522.8775, 659.07)(523.8672, 2963.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H14 Cl3 N S5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H2 O15 S5","Annotations":"[ C21 H2 O15 S5, overall=43.22, db=0.00, mfg=86.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H2 O15 S5","Ionization mode":"-","Mass":"653.8006","Retention Time":"5.7678885","Score":"43.22","KEGG ID":"","MS1 Composite Spectrum":"(652.7939, 3833.93)(653.7968, 794.63)(654.7907, 1068.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H2 O15 S5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H20 O3","Annotations":"[ C27 H20 O3, overall=34.00, db=0.00, mfg=67.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H20 O3","Ionization mode":"-","Mass":"392.1446","Retention Time":"2.4094443","Score":"34","KEGG ID":"","MS1 Composite Spectrum":"(391.1364, 5454.58)(392.1338, 1393.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H20 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H42 Cl2 N12 S","Annotations":"[ C30 H42 Cl2 N12 S, overall=36.82, db=0.00, mfg=73.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H42 Cl2 N12 S","Ionization mode":"-","Mass":"672.2747","Retention Time":"2.1108887","Score":"36.82","KEGG ID":"","MS1 Composite Spectrum":"(671.2695, 1444.36)(672.27, 747.16)(673.2669, 1502.01)(674.2642, 524.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 Cl2 N12 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H37 O4 S3","Annotations":"[ C32 H37 O4 S3, overall=38.13, db=0.00, mfg=76.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H37 O4 S3","Ionization mode":"-","Mass":"581.1863","Retention Time":"1.1166667","Score":"38.13","KEGG ID":"","MS1 Composite Spectrum":"(580.1782, 3001.86)(581.181, 1683.98)(582.1757, 1020.25)(626.1846, 4221.7)(627.182, 2193.78)(628.1812, 989.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H37 O4 S3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H18 Cl N16 O11 S3","Annotations":"[ C33 H18 Cl N16 O11 S3, overall=33.97, db=0.00, mfg=67.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H18 Cl N16 O11 S3","Ionization mode":"-","Mass":"945.0209","Retention Time":"2.319111","Score":"33.97","KEGG ID":"","MS1 Composite Spectrum":"(944.0132, 2233.64)(945.0104, 1441.52)(946.0104, 2030.44)(947.0038, 464.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H18 Cl N16 O11 S3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H31 N O8 S","Annotations":"[ C34 H31 N O8 S, overall=48.95, db=0.00, mfg=97.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H31 N O8 S","Ionization mode":"-","Mass":"613.1765","Retention Time":"1.1223332","Score":"48.95","KEGG ID":"","MS1 Composite Spectrum":"(612.1697, 18029.79)(613.172, 7092.5)(614.1722, 2934.28)(615.1776, 653.21)(672.1966, 1401.35)(658.1747, 4503.41)(659.1766, 2240.65)(660.1771, 778.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H31 N O8 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H59 N8","Annotations":"[ C36 H59 N8, overall=36.23, db=0.00, mfg=72.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H59 N8","Ionization mode":"-","Mass":"603.486","Retention Time":"1.0298889","Score":"36.23","KEGG ID":"","MS1 Composite Spectrum":"(602.4796, 5048.82)(603.4828, 2244.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H59 N8","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H83 Cl2 N20 O3","Annotations":"[ C38 H83 Cl2 N20 O3, overall=37.07, db=0.00, mfg=74.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H83 Cl2 N20 O3","Ionization mode":"-","Mass":"937.6338","Retention Time":"5.7720003","Score":"37.07","KEGG ID":"","MS1 Composite Spectrum":"(936.6266, 2595.37)(937.6277, 1030.37)(938.6262, 1846.51)(939.6162, 136.95)(940.6219, 571.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H83 Cl2 N20 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H25 N19 O7","Annotations":"[ C41 H25 N19 O7, overall=27.23, db=0.00, mfg=54.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H25 N19 O7","Ionization mode":"-","Mass":"895.2132","Retention Time":"1.0166667","Score":"27.23","KEGG ID":"","MS1 Composite Spectrum":"(894.2027, 2764.56)(895.2053, 2470.53)(896.2016, 2630.95)(897.201, 1120.4)(954.2329, 1345.85)(955.2305, 861.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H25 N19 O7","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H87 N O14 S2","Annotations":"[ C50 H87 N O14 S2, overall=49.60, db=0.00, mfg=99.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H87 N O14 S2","Ionization mode":"-","Mass":"989.5563","Retention Time":"1.06","Score":"49.6","KEGG ID":"","MS1 Composite Spectrum":"(988.549, 122392.38)(989.5525, 68966.1)(990.5529, 31103.07)(991.5537, 11261.99)(992.5537, 3190.8)(993.5521, 725.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H87 N O14 S2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C54 H37 Cl N12 S2","Annotations":"[ C54 H37 Cl N12 S2, overall=40.77, db=0.00, mfg=81.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C54 H37 Cl N12 S2","Ionization mode":"-","Mass":"952.2402","Retention Time":"1.0134444","Score":"40.77","KEGG ID":"","MS1 Composite Spectrum":"(951.2329, 2269.31)(952.2345, 1720.36)(953.2323, 1900.9)(954.2324, 778.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H37 Cl N12 S2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H5 Cl S -2.336778","Annotations":"[ C6 H5 Cl S, overall=46.18, db=0.00, mfg=92.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H5 Cl S -2.336778","Ionization mode":"-","Mass":"143.98","Retention Time":"2.336778","Score":"46.18","KEGG ID":"","MS1 Composite Spectrum":"(178.9493, 2156.32)(142.9727, 12298.54)(143.9787, 623.16)(144.9698, 4022.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 Cl S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H13 Cl N O9 S3","Annotations":"[ C7 H13 Cl N O9 S3, overall=42.01, db=0.00, mfg=84.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H13 Cl N O9 S3","Ionization mode":"-","Mass":"385.9427","Retention Time":"1.1931111","Score":"42.01","KEGG ID":"","MS1 Composite Spectrum":"(384.9354, 8713.48)(385.9379, 1268.36)(386.9376, 3721.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 Cl N O9 S3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Cefotaxime","Annotations":"Cefotaxime [ C16 H17 N5 O7 S2, overall=63.89, db=63.89, CAS ID=63527-52-6, KEGG ID=C06885, METLIN ID=533 ]","CAS Number":"63527-52-6","ChEBI ID":"","Compound Name":"Cefotaxime","Ionization mode":"-","Mass":"455.0586","Retention Time":"1.1113333","Score":"63.89","KEGG ID":"C06885","MS1 Composite Spectrum":"(454.0513, 2665.69)(455.0513, 1052.03)(456.0468, 1245.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 N5 O7 S2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Cinnavalininate -1.067","Annotations":"Cinnavalininate [ C14 H8 N2 O6, overall=56.67, db=56.67, KEGG ID=C05640, METLIN ID=58205, HMP ID=HMDB04078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinnavalininate -1.067","Ionization mode":"-","Mass":"150.0174","Retention Time":"1.067","Score":"56.67","KEGG ID":"C05640","MS1 Composite Spectrum":"(299.034, 7797.1)(300.0349, 2123.19)(301.0202, 1958.29)(184.9844, 1439.18)(345.0324, 884.34)(149.0095, 6272.31)(150.0119, 1182.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 N2 O6","Frequency":"9","HMP ID":"HMDB04078","LMP ID":""},{"Metabolite":"Cinncassiol C3","Annotations":"Cinncassiol C3 [ C20 H30 O7, overall=71.69, db=71.69, KEGG ID=C17641, METLIN ID=71837 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinncassiol C3","Ionization mode":"-","Mass":"382.1988","Retention Time":"1.7936666","Score":"71.69","KEGG ID":"C17641","MS1 Composite Spectrum":"(381.1915, 4667.81)(382.1957, 1128.1)(383.1941, 810.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O7","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Dichlormid","Annotations":"Dichlormid [ C8 H11 Cl2 N O, overall=52.52, db=52.52, CAS ID=37764-25-3, KEGG ID=C18782, METLIN ID=72552 ]","CAS Number":"37764-25-3","ChEBI ID":"","Compound Name":"Dichlormid","Ionization mode":"-","Mass":"207.0205","Retention Time":"4.575222","Score":"52.52","KEGG ID":"C18782","MS1 Composite Spectrum":"(206.0132, 7972.34)(207.0143, 1267.32)(208.0166, 959.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 Cl2 N O","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Doisynoestrol -1.1116666","Annotations":"Doisynoestrol [ C19 H22 O3, overall=56.32, db=56.32, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol -1.1116666","Ionization mode":"-","Mass":"298.1598","Retention Time":"1.1116666","Score":"56.32","KEGG ID":"C15453","MS1 Composite Spectrum":"(297.1531, 16905.48)(298.1562, 3886.21)(299.1562, 1879.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline","Annotations":"Furafylline [ C12 H12 N4 O3, overall=69.44, db=69.44, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline","Ionization mode":"-","Mass":"260.0904","Retention Time":"6.056333","Score":"69.44","KEGG ID":"","MS1 Composite Spectrum":"(295.0605, 39724.72)(296.0636, 4310.74)(297.0601, 2802.37)(298.0687, 612.19)(259.0827, 2488.83)(319.1038, 1990.13)(305.0877, 23875.57)(306.0914, 3477.43)(307.095, 1224.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Ingenol 3,20-dibenzoate","Annotations":"Ingenol 3,20-dibenzoate [ C34 H36 O7, overall=78.85, db=78.85, CAS ID=59086-90-7, KEGG ID=C09113, METLIN ID=67437 ]","CAS Number":"59086-90-7","ChEBI ID":"","Compound Name":"Ingenol 3,20-dibenzoate","Ionization mode":"-","Mass":"556.2464","Retention Time":"1.6935555","Score":"78.85","KEGG ID":"C09113","MS1 Composite Spectrum":"(555.2391, 3556.91)(556.2404, 1246.49)(557.2439, 672.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H36 O7","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=67.40, db=67.40, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside","Ionization mode":"-","Mass":"572.1727","Retention Time":"1.0544444","Score":"67.4","KEGG ID":"C09114","MS1 Composite Spectrum":"(571.1667, 13279.12)(572.1706, 4745.52)(573.1657, 2857.08)(574.1595, 745.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Leupeptin","Annotations":"Leupeptin [ C20 H38 N6 O4, overall=68.24, db=68.24, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ]","CAS Number":"24365-47-7","ChEBI ID":"","Compound Name":"Leupeptin","Ionization mode":"-","Mass":"426.2953","Retention Time":"1.1904445","Score":"68.24","KEGG ID":"C01591","MS1 Composite Spectrum":"(425.2881, 4270.73)(426.2905, 1540.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 N6 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Makisterone A","Annotations":"Makisterone A [ C28 H46 O7, overall=77.24, db=77.24, 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":"494.3231","Retention Time":"1.3667779","Score":"77.24","KEGG ID":"C16874","MS1 Composite Spectrum":"(493.3162, 4144.13)(494.3199, 1094.56)(553.3363, 1109.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O7","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Methanesulfonic acid","Annotations":"Methanesulfonic acid [ C H4 O3 S, overall=47.37, db=47.37, CAS ID=75-75-2, KEGG ID=C11145, METLIN ID=68873 ]","CAS Number":"75-75-2","ChEBI ID":"","Compound Name":"Methanesulfonic acid","Ionization mode":"-","Mass":"95.9882","Retention Time":"2.3561113","Score":"47.37","KEGG ID":"C11145","MS1 Composite Spectrum":"(94.9808, 7057.82)(95.9782, 1235.91)(226.9461, 746.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H4 O3 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd","Annotations":"MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd [ C28 H42 O4, overall=69.75, db=69.75, Lipid ID=LMST03020591, METLIN ID=42519 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd","Ionization mode":"-","Mass":"442.3102","Retention Time":"1.1121111","Score":"69.75","KEGG ID":"","MS1 Composite Spectrum":"(441.3017, 2170.37)(442.3044, 379.82)(443.3049, 318.04)(487.308, 1198.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 O4","Frequency":"9","HMP ID":"","LMP ID":"LMST03020591"},{"Metabolite":"MRE-269","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=45.84, db=45.84, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269","Ionization mode":"-","Mass":"419.2204","Retention Time":"1.3256668","Score":"45.84","KEGG ID":"","MS1 Composite Spectrum":"(454.1898, 2301.94)(455.193, 1055.37)(456.1948, 1397.75)(418.2131, 3418.87)(419.2295, 1243.74)(464.2186, 2543.11)(465.2177, 981.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Nabam","Annotations":"Nabam [ C4 H8 N2 S4, overall=55.98, db=55.98, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ]","CAS Number":"142-59-6","ChEBI ID":"","Compound Name":"Nabam","Ionization mode":"-","Mass":"211.9571","Retention Time":"13.390888","Score":"55.98","KEGG ID":"C18748","MS1 Composite Spectrum":"(210.9497, 3548.95)(211.9523, 972.06)(212.9512, 988.71)(270.9699, 1071.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 N2 S4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=94.08, db=94.08, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A","Ionization mode":"-","Mass":"322.1889","Retention Time":"1.6041111","Score":"94.08","KEGG ID":"","MS1 Composite Spectrum":"(357.1583, 6308.3)(358.1626, 1089.23)(359.1559, 2163.32)(321.1815, 14737.01)(322.1851, 2841.75)(323.1836, 806.85)(367.1847, 862.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"PGD2-dihydroxypropanylamine","Annotations":"PGD2-dihydroxypropanylamine [ C23 H39 N O6, overall=96.34, db=96.34, Lipid ID=LMFA03010191, METLIN ID=74969 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGD2-dihydroxypropanylamine","Ionization mode":"-","Mass":"471.2828","Retention Time":"1.6872222","Score":"96.34","KEGG ID":"","MS1 Composite Spectrum":"(470.2753, 19911.9)(471.2799, 5863.87)(472.2811, 1473.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H39 N O6","Frequency":"9","HMP ID":"","LMP ID":"LMFA03010191"},{"Metabolite":"Quinoline-3-carboxamides","Annotations":"Quinoline-3-carboxamides [ C21 H14 F N3 O2, overall=64.00, db=64.00, KEGG ID=C11694, METLIN ID=69160 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quinoline-3-carboxamides","Ionization mode":"-","Mass":"405.1118","Retention Time":"6.060667","Score":"64","KEGG ID":"C11694","MS1 Composite Spectrum":"(404.1048, 5765.69)(405.1088, 1330.89)(406.1178, 1086.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H14 F N3 O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=77.30, db=77.30, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol","Ionization mode":"-","Mass":"498.174","Retention Time":"2.0482223","Score":"77.3","KEGG ID":"C17484","MS1 Composite Spectrum":"(497.1668, 6972.75)(498.1702, 2523.36)(499.1666, 908.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Asp-OH","Annotations":"Ser-Asp-OH [ C13 H14 N2 O9, overall=63.03, db=63.03, METLIN ID=65043 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Asp-OH","Ionization mode":"-","Mass":"342.0721","Retention Time":"2.1081111","Score":"63.03","KEGG ID":"","MS1 Composite Spectrum":"(341.0642, 10039.76)(342.0684, 1466.89)(343.0661, 3200.09)(401.0829, 1097.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O9","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Shihunine","Annotations":"Shihunine [ C12 H13 N O2, overall=85.02, db=85.02, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ]","CAS Number":"12/3/4031","ChEBI ID":"","Compound Name":"Shihunine","Ionization mode":"-","Mass":"249.1003","Retention Time":"3.1607778","Score":"85.02","KEGG ID":"C10615","MS1 Composite Spectrum":"(248.0927, 22769.74)(249.097, 3433.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Testosterone sulfate -0.9498889","Annotations":"Testosterone sulfate [ C19 H28 O5 S, overall=72.38, db=72.38, Lipid ID=LMST05020032, CAS ID=651-45-6, KEGG ID=C00535, METLIN ID=3558, HMP ID=HMDB02833 ]","CAS Number":"651-45-6","ChEBI ID":"","Compound Name":"Testosterone sulfate -0.9498889","Ionization mode":"-","Mass":"368.1654","Retention Time":"0.9498889","Score":"72.38","KEGG ID":"C00535","MS1 Composite Spectrum":"(367.1577, 7916.56)(368.1612, 1759.35)(427.18, 6493.78)(428.1828, 1742.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"9","HMP ID":"HMDB02833","LMP ID":"LMST05020032"},{"Metabolite":"Thiodiacetic acid sulfoxide -1.5762222","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=91.20, db=91.20, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -1.5762222","Ionization mode":"-","Mass":"226.0149","Retention Time":"1.5762222","Score":"91.2","KEGG ID":"C14873","MS1 Composite Spectrum":"(225.0076, 23905.34)(226.0105, 2220.69)(227.012, 1424.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Triacetin","Annotations":"Triacetin [ C9 H14 O6, overall=98.60, db=98.60, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ]","CAS Number":"102-76-1","ChEBI ID":"","Compound Name":"Triacetin","Ionization mode":"-","Mass":"218.0795","Retention Time":"6.0467777","Score":"98.6","KEGG ID":"","MS1 Composite Spectrum":"(217.0719, 27464.95)(218.0752, 3238.69)(219.0766, 800.06)(277.0928, 869.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O6","Frequency":"9","HMP ID":"","LMP ID":"LMGL03012615"},{"Metabolite":"Unoprostone isopropyl ester","Annotations":"Unoprostone isopropyl ester [ C25 H44 O5, overall=63.73, db=63.73, CAS ID=120373-24-2, METLIN ID=45687 ]","CAS Number":"120373-24-2","ChEBI ID":"","Compound Name":"Unoprostone isopropyl ester","Ionization mode":"-","Mass":"470.3236","Retention Time":"1.381","Score":"63.73","KEGG ID":"","MS1 Composite Spectrum":"(469.3159, 3113.19)(470.3187, 1235.77)(471.3282, 1109.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H44 O5","Frequency":"9","HMP ID":"","LMP ID":""},{"Metabolite":"Zapotinin","Annotations":"Zapotinin [ C18 H16 O6, overall=99.62, db=99.62, Lipid ID=LMPK12110090, METLIN ID=48526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Zapotinin","Ionization mode":"-","Mass":"328.0948","Retention Time":"1.7125555","Score":"99.62","KEGG ID":"","MS1 Composite Spectrum":"(655.1815, 888.03)(327.0874, 41969.55)(328.0907, 8313.24)(329.0949, 939.85)(387.1094, 732.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O6","Frequency":"9","HMP ID":"","LMP ID":"LMPK12110090"},{"Metabolite":"(25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine","Annotations":"(25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=97.09, db=97.09, Lipid ID=LMST05040006, METLIN ID=57992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine","Ionization mode":"-","Mass":"557.338","Retention Time":"3.650875","Score":"97.09","KEGG ID":"","MS1 Composite Spectrum":"(556.3306, 17345.5)(557.3338, 6002.67)(558.3348, 2149.83)(559.3365, 234.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H51 N O7 S","Frequency":"8","HMP ID":"","LMP ID":"LMST05040006"},{"Metabolite":"(ѩ8-gingerol -1.1225","Annotations":"(ѩ8-gingerol [ C19 H30 O4, overall=66.50, db=66.50, CAS ID=77398-92-6, METLIN ID=84966 ]","CAS Number":"77398-92-6","ChEBI ID":"","Compound Name":"(ѩ8-gingerol -1.1225","Ionization mode":"-","Mass":"322.2152","Retention Time":"1.1225","Score":"66.5","KEGG ID":"","MS1 Composite Spectrum":"(357.1839, 1417.36)(321.207, 4109.4)(322.2094, 1021.04)(367.2143, 6096.88)(368.2169, 1825.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(ѩ-Goniothalesdiol","Annotations":"(ѩ-Goniothalesdiol [ C14 H18 O5, overall=69.95, db=69.95, CAS ID=204975-45-1, METLIN ID=44860 ]","CAS Number":"204975-45-1","ChEBI ID":"","Compound Name":"(ѩ-Goniothalesdiol","Ionization mode":"-","Mass":"266.1129","Retention Time":"1.6430001","Score":"69.95","KEGG ID":"","MS1 Composite Spectrum":"(531.2177, 716.57)(301.0844, 1021.43)(265.1059, 10756.03)(266.1093, 1757.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(ѩ-Ibuprofen","Annotations":"(ѩ-Ibuprofen [ C13 H18 O2, overall=82.13, db=82.13, CAS ID=15687-27-1, KEGG ID=C01588, METLIN ID=572, HMP ID=HMDB01925 ]","CAS Number":"15687-27-1","ChEBI ID":"","Compound Name":"(ѩ-Ibuprofen","Ionization mode":"-","Mass":"252.136","Retention Time":"1.167625","Score":"82.13","KEGG ID":"C01588","MS1 Composite Spectrum":"(251.1292, 9720.32)(252.1325, 1884.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O2","Frequency":"8","HMP ID":"HMDB01925","LMP ID":""},{"Metabolite":"1,1,2-Triphenylpropane","Annotations":"1,1,2-Triphenylpropane [ C21 H20, overall=76.00, db=76.00, 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":"318.162","Retention Time":"1.06175","Score":"76","KEGG ID":"C14278","MS1 Composite Spectrum":"(317.1545, 3454.29)(318.1574, 1067.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.5554999","Annotations":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=15.49, db=15.49, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ]","CAS Number":"60410-89-1","ChEBI ID":"","Compound Name":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.5554999","Ionization mode":"-","Mass":"320.1988","Retention Time":"1.5554999","Score":"15.49","KEGG ID":"C09685","MS1 Composite Spectrum":"(319.1905, 6158.64)(320.1942, 1293.72)(321.1816, 5301.6)(365.1988, 1002.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1235.7843@5.7088747","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1235.7843@5.7088747","Ionization mode":"-","Mass":"1235.7843","Retention Time":"5.7088747","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1234.7762, 4221.98)(1235.7806, 1217.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1276.7866@5.6928744","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1276.7866@5.6928744","Ionization mode":"-","Mass":"1276.7866","Retention Time":"5.6928744","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1275.779, 2439.85)(1276.768, 1554.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1315.1003@5.69075","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1315.1003@5.69075","Ionization mode":"-","Mass":"1315.1003","Retention Time":"5.69075","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1314.0978, 2818.09)(1315.0997, 872.21)(1360.0879, 1587.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1324.7856@5.6936255","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1324.7856@5.6936255","Ionization mode":"-","Mass":"1324.7856","Retention Time":"5.6936255","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1359.7559, 1843.34)(1360.7596, 1017.14)(1323.7743, 1103.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1373.04@2.206875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1373.04@2.206875","Ionization mode":"-","Mass":"1373.04","Retention Time":"2.206875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1372.0327, 1270.11)(1373.0322, 1544.96)(1374.0352, 838.22)(1418.041, 667.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1399.5435@2.340375","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1399.5435@2.340375","Ionization mode":"-","Mass":"1399.5435","Retention Time":"2.340375","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1398.5361, 1266.84)(1399.5342, 1619.48)(1400.5293, 1694.6)(1401.5232, 1219.28)(1402.5289, 1063.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1402.0378@2.33525","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1402.0378@2.33525","Ionization mode":"-","Mass":"1402.0378","Retention Time":"2.33525","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1401.0309, 1320.09)(1402.0298, 1582.43)(1403.0331, 766.95)(1447.0299, 871.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1410.4205@5.694875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1410.4205@5.694875","Ionization mode":"-","Mass":"1410.4205","Retention Time":"5.694875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1409.4186, 2215.58)(1410.4135, 987.94)(1455.4124, 1532.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1410.7885@2.2432501","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1410.7885@2.2432501","Ionization mode":"-","Mass":"1410.7885","Retention Time":"2.2432501","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1409.7935, 969.61)(1410.7932, 818.6)(1411.783, 1649.65)(1412.7848, 1257.55)(1413.7826, 1264.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1414.0446@2.3295","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1414.0446@2.3295","Ionization mode":"-","Mass":"1414.0446","Retention Time":"2.3295","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1413.0374, 814.27)(1414.031, 1168.37)(1415.0302, 1141.51)(1416.0331, 1280.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1415.0394@2.275375","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1415.0394@2.275375","Ionization mode":"-","Mass":"1415.0394","Retention Time":"2.275375","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1414.0322, 1607.75)(1415.0272, 999.19)(1416.035, 1241.16)(1417.0272, 379.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1415.0999@5.695625","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1415.0999@5.695625","Ionization mode":"-","Mass":"1415.0999","Retention Time":"5.695625","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1450.0702, 2610.97)(1451.0739, 1129.07)(1414.088, 1397.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1419.7693@5.69475","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1419.7693@5.69475","Ionization mode":"-","Mass":"1419.7693","Retention Time":"5.69475","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1454.7407, 2217.25)(1455.7391, 1276.01)(1418.7594, 1284.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1429.0405@2.3315","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1429.0405@2.3315","Ionization mode":"-","Mass":"1429.0405","Retention Time":"2.3315","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1428.0305, 1264.94)(1429.0356, 1144.49)(1430.0367, 929.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1496.7365@5.6916246","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1496.7365@5.6916246","Ionization mode":"-","Mass":"1496.7365","Retention Time":"5.6916246","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1495.7289, 1567.43)(1496.734, 936.31)(1497.7365, 1074.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1528.4128@5.6902504","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1528.4128@5.6902504","Ionization mode":"-","Mass":"1528.4128","Retention Time":"5.6902504","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1563.3838, 1943.84)(1564.3824, 881.33)(1527.4011, 1323.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1551.0742@5.6925","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1551.0742@5.6925","Ionization mode":"-","Mass":"1551.0742","Retention Time":"5.6925","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1586.0427, 1857.01)(1587.0538, 869.71)(1550.0604, 1059.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1573.7365@5.6936245","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1573.7365@5.6936245","Ionization mode":"-","Mass":"1573.7365","Retention Time":"5.6936245","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1608.7064, 3341.78)(1609.7108, 1677.52)(1572.7231, 873.95)(1573.7103, 574.88)(1618.7173, 774.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"1632.7137@5.6935","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1632.7137@5.6935","Ionization mode":"-","Mass":"1632.7137","Retention Time":"5.6935","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1631.7041, 1821.93)(1632.71, 1009.42)(1677.7026, 1165.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"19-hydroxy-Resolvin E1 -1.456125","Annotations":"19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=95.91, db=95.91, Lipid ID=LMFA03070045, METLIN ID=75045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-Resolvin E1 -1.456125","Ionization mode":"-","Mass":"366.204","Retention Time":"1.456125","Score":"95.91","KEGG ID":"","MS1 Composite Spectrum":"(401.1726, 880.71)(365.1964, 12092.95)(366.1996, 2571.58)(367.194, 285.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O6","Frequency":"8","HMP ID":"","LMP ID":"LMFA03070045"},{"Metabolite":"1-Nitro-5,6-dihydroxy-dihydronaphthalene","Annotations":"1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=99.79, db=99.79, KEGG ID=C14801, METLIN ID=70333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5,6-dihydroxy-dihydronaphthalene","Ionization mode":"-","Mass":"207.0531","Retention Time":"1.6007501","Score":"99.79","KEGG ID":"C14801","MS1 Composite Spectrum":"(413.0969, 660.78)(242.0229, 2012.12)(206.046, 130633.48)(207.0492, 15736.26)(208.0512, 2140.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-DP","Annotations":"2,4-DP [ C9 H8 Cl2 O3, overall=46.64, db=46.64, CAS ID=120-36-5, KEGG ID=C11020, METLIN ID=68777 ]","CAS Number":"120-36-5","ChEBI ID":"","Compound Name":"2,4-DP","Ionization mode":"-","Mass":"279.9886","Retention Time":"2.774875","Score":"46.64","KEGG ID":"C11020","MS1 Composite Spectrum":"(278.9813, 13147.06)(279.9828, 2853.61)(280.9834, 1086.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 Cl2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"20-hydroxy-PGE2 -2.22825","Annotations":"20-hydroxy-PGE2 [ C20 H32 O6, overall=80.48, db=80.48, Lipid ID=LMFA03010014, METLIN ID=36096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20-hydroxy-PGE2 -2.22825","Ionization mode":"-","Mass":"368.2202","Retention Time":"2.22825","Score":"80.48","KEGG ID":"","MS1 Composite Spectrum":"(403.1895, 3532.22)(404.1933, 1048.95)(405.1871, 1025.27)(367.2127, 10008.58)(368.2162, 2599.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O6","Frequency":"8","HMP ID":"","LMP ID":"LMFA03010014"},{"Metabolite":"256.8298@2.143375","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"256.8298@2.143375","Ionization mode":"-","Mass":"256.8298","Retention Time":"2.143375","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(255.8225, 10084.33)(256.8292, 1037.76)(257.8193, 9996.19)(258.823, 229.4)(259.8172, 3477.38)(301.8271, 2763.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxyuridine -2.391375","Annotations":"2'-Deoxyuridine [ C9 H12 N2 O5, overall=62.06, db=62.06, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ]","CAS Number":"951-78-0","ChEBI ID":"","Compound Name":"2'-Deoxyuridine -2.391375","Ionization mode":"-","Mass":"274.0819","Retention Time":"2.391375","Score":"62.06","KEGG ID":"C00526","MS1 Composite Spectrum":"(273.0746, 42053.84)(274.0777, 5723.62)(275.0722, 14481.35)(276.0772, 2075.99)(277.0745, 1071.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"323.9486@7.23175","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"323.9486@7.23175","Ionization mode":"-","Mass":"323.9486","Retention Time":"7.23175","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(322.9411, 8405.91)(323.9419, 3175.87)(324.9394, 3262.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide","Annotations":"3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide [ C8 H5 Cl N2 O4 S, overall=70.20, db=70.20, CAS ID=51264-26-7, METLIN ID=1994 ]","CAS Number":"51264-26-7","ChEBI ID":"","Compound Name":"3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide","Ionization mode":"-","Mass":"259.966","Retention Time":"3.3395002","Score":"70.2","KEGG ID":"","MS1 Composite Spectrum":"(258.9586, 8810.13)(259.9624, 1415.29)(260.9559, 1392.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl N2 O4 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxybenzyl alcohol","Annotations":"3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=81.30, db=81.30, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ]","CAS Number":"620-24-6","ChEBI ID":"","Compound Name":"3-Hydroxybenzyl alcohol","Ionization mode":"-","Mass":"124.0523","Retention Time":"1.120625","Score":"81.3","KEGG ID":"C03351","MS1 Composite Spectrum":"(293.1024, 705.89)(123.0452, 13750.43)(124.0485, 1695.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3-Hydroxybenzyl alcohol -1.3658749","Annotations":"3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=87.26, db=87.26, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ]","CAS Number":"620-24-6","ChEBI ID":"","Compound Name":"3-Hydroxybenzyl alcohol -1.3658749","Ionization mode":"-","Mass":"124.0524","Retention Time":"1.3658749","Score":"87.26","KEGG ID":"C03351","MS1 Composite Spectrum":"(123.0452, 43562.38)(124.0482, 3757.84)(183.0657, 1602.57)(169.0503, 868.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"3-iodo-hexadecanoic acid","Annotations":"3-iodo-hexadecanoic acid [ C16 H31 I O2, overall=84.52, db=84.52, CAS ID=, METLIN ID=35914 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-iodo-hexadecanoic acid","Ionization mode":"-","Mass":"428.1403","Retention Time":"6.238875","Score":"84.52","KEGG ID":"","MS1 Composite Spectrum":"(427.1326, 35416.39)(428.1367, 6765.27)(429.1385, 1707.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 I O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4,4'-Dichlorobenzophenone","Annotations":"4,4'-Dichlorobenzophenone [ C13 H8 Cl2 O, overall=53.53, db=53.53, CAS ID=90-98-2, KEGG ID=C06643, METLIN ID=66470 ]","CAS Number":"90-98-2","ChEBI ID":"","Compound Name":"4,4'-Dichlorobenzophenone","Ionization mode":"-","Mass":"249.993","Retention Time":"1.163375","Score":"53.53","KEGG ID":"C06643","MS1 Composite Spectrum":"(248.9859, 15757.1)(249.9893, 3680.71)(250.9899, 993.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 Cl2 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4-Aminocatechol","Annotations":"4-Aminocatechol [ C6 H7 N O2, overall=32.24, db=32.24, CAS ID=13047-04-6, KEGG ID=C18351, METLIN ID=72171 ]","CAS Number":"13047-04-6","ChEBI ID":"","Compound Name":"4-Aminocatechol","Ionization mode":"-","Mass":"125.048","Retention Time":"1.366625","Score":"32.24","KEGG ID":"C18351","MS1 Composite Spectrum":"(124.0404, 1905.66)(184.0618, 9670.42)(185.0555, 2861.76)(285.07, 884.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -1.20325","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=86.81, db=86.81, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -1.20325","Ionization mode":"-","Mass":"161.0478","Retention Time":"1.20325","Score":"86.81","KEGG ID":"C16716","MS1 Composite Spectrum":"(367.0943, 2064.41)(160.0405, 55749.38)(161.0439, 6498.34)(220.061, 590.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyfurano[2'',3'':6,7]aurone","Annotations":"4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=82.80, db=82.80, Lipid ID=LMPK12130024, METLIN ID=52439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxyfurano[2'',3'':6,7]aurone","Ionization mode":"-","Mass":"278.0578","Retention Time":"2.8882499","Score":"82.8","KEGG ID":"","MS1 Composite Spectrum":"(277.0504, 10176.15)(278.0521, 1424.11)(279.052, 578.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 O4","Frequency":"8","HMP ID":"","LMP ID":"LMPK12130024"},{"Metabolite":"536.2252@1.3383751","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"536.2252@1.3383751","Ionization mode":"-","Mass":"536.2252","Retention Time":"1.3383751","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(535.2174, 1986.97)(536.2159, 1207.8)(537.215, 1360.47)(538.2189, 247.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole","Annotations":"5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole [ C13 H19 N4 O12 P, overall=39.74, db=39.74, METLIN ID=6010, HMP ID=HMDB01110 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole","Ionization mode":"-","Mass":"514.0972","Retention Time":"0.90674996","Score":"39.74","KEGG ID":"","MS1 Composite Spectrum":"(513.09, 6029.59)(514.0968, 2509.13)(515.0973, 1279.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N4 O12 P","Frequency":"8","HMP ID":"HMDB01110","LMP ID":""},{"Metabolite":"620.4279@1.3774998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"620.4279@1.3774998","Ionization mode":"-","Mass":"620.4279","Retention Time":"1.3774998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(619.4208, 3264.71)(620.4248, 1266.71)(621.4362, 6430.7)(622.4397, 2581.5)(623.445, 1123.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"9R,10S,18-trihydroxy-stearic acid","Annotations":"9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=84.58, db=84.58, Lipid ID=LMFA02000006, METLIN ID=36013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9R,10S,18-trihydroxy-stearic acid","Ionization mode":"-","Mass":"332.256","Retention Time":"1.335125","Score":"84.58","KEGG ID":"","MS1 Composite Spectrum":"(367.2239, 735.83)(331.2488, 14175.58)(332.2521, 2527.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O5","Frequency":"8","HMP ID":"","LMP ID":"LMFA02000006"},{"Metabolite":"Alfentanil","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=92.63, db=92.63, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil","Ionization mode":"-","Mass":"476.2746","Retention Time":"1.684875","Score":"92.63","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2673, 8859.77)(476.2707, 2651.52)(477.275, 851.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Anisole","Annotations":"Anisole [ C7 H8 O, overall=83.57, db=83.57, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ]","CAS Number":"100-66-3","ChEBI ID":"","Compound Name":"Anisole","Ionization mode":"-","Mass":"108.0576","Retention Time":"1.2725","Score":"83.57","KEGG ID":"C01403","MS1 Composite Spectrum":"(261.1119, 528.19)(107.0501, 23727.61)(108.0521, 2096.38)(153.055, 1055.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Trp Arg","Annotations":"Arg Trp Arg [ C23 H36 N10 O4, overall=71.26, db=71.26, METLIN ID=22088 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Trp Arg","Ionization mode":"-","Mass":"562.2979","Retention Time":"1.345","Score":"71.26","KEGG ID":"","MS1 Composite Spectrum":"(561.2905, 2604.68)(562.2935, 1005.28)(563.292, 636.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N10 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Artoindonesianin A","Annotations":"Artoindonesianin A [ C35 H38 O7, overall=75.56, db=75.56, Lipid ID=LMPK12111516, METLIN ID=49938 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artoindonesianin A","Ionization mode":"-","Mass":"570.2607","Retention Time":"1.6935","Score":"75.56","KEGG ID":"","MS1 Composite Spectrum":"(569.2535, 4015.36)(570.2579, 1557.46)(571.2542, 745.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H38 O7","Frequency":"8","HMP ID":"","LMP ID":"LMPK12111516"},{"Metabolite":"BAY-60-7550","Annotations":"BAY-60-7550 [ C27 H32 N4 O4, overall=74.91, db=74.91, CAS ID=439083-90-6, METLIN ID=45308 ]","CAS Number":"439083-90-6","ChEBI ID":"","Compound Name":"BAY-60-7550","Ionization mode":"-","Mass":"522.2503","Retention Time":"1.972875","Score":"74.91","KEGG ID":"","MS1 Composite Spectrum":"(521.2435, 6727.99)(522.2456, 2340.22)(523.2453, 919.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N4 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"b-Glucose","Annotations":"b-Glucose [ C6 H12 O6, overall=93.25, db=93.25, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ]","CAS Number":"492-61-5","ChEBI ID":"","Compound Name":"b-Glucose","Ionization mode":"-","Mass":"180.0635","Retention Time":"2.8125","Score":"93.25","KEGG ID":"C00221","MS1 Composite Spectrum":"(359.122, 827.86)(215.0329, 18909.81)(216.0346, 1951.44)(217.0303, 6562.46)(218.0347, 533.66)(179.056, 3841.24)(180.057, 954.8)(225.0619, 2674.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"8","HMP ID":"HMDB00516","LMP ID":""},{"Metabolite":"C10 H4 O4","Annotations":"[ C10 H4 O4, overall=38.29, db=0.00, mfg=76.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 O4","Ionization mode":"-","Mass":"188.0109","Retention Time":"2.1985","Score":"38.29","KEGG ID":"","MS1 Composite Spectrum":"(375.0151, 963.13)(222.9799, 573.45)(187.0032, 2106.78)(247.0258, 1402.8)(233.0088, 6039.36)(234.0171, 800.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 N O2 S5","Annotations":"[ C12 H2 N O2 S5, overall=36.94, db=0.00, mfg=73.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 N O2 S5","Ionization mode":"-","Mass":"351.8675","Retention Time":"6.7027497","Score":"36.94","KEGG ID":"","MS1 Composite Spectrum":"(350.8602, 4885.54)(351.8636, 1036.3)(352.8601, 716.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 N O2 S5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H19 N O6","Annotations":"[ C13 H19 N O6, overall=42.01, db=0.00, mfg=84.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H19 N O6","Ionization mode":"-","Mass":"285.1216","Retention Time":"1.9553751","Score":"42.01","KEGG ID":"","MS1 Composite Spectrum":"(320.0896, 1357.52)(284.1142, 12187.94)(285.1183, 1978.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H9 Cl3 N11","Annotations":"[ C13 H9 Cl3 N11, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H9 Cl3 N11","Ionization mode":"-","Mass":"424.0091","Retention Time":"1.4263749","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(847.0093, 870.56)(423.0006, 2230.69)(483.0228, 8534.34)(469.009, 2208.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H9 Cl3 N11","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H6 N O2 S2","Annotations":"[ C15 H6 N O2 S2, overall=42.50, db=0.00, mfg=84.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H6 N O2 S2","Ionization mode":"-","Mass":"295.9855","Retention Time":"1.9712499","Score":"42.5","KEGG ID":"","MS1 Composite Spectrum":"(294.978, 6530.29)(295.979, 1215.77)(296.9685, 790.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H6 N O2 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H22 N2 O4 -2.228625","Annotations":"[ C16 H22 N2 O4, overall=39.81, db=0.00, mfg=79.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H22 N2 O4 -2.228625","Ionization mode":"-","Mass":"306.1576","Retention Time":"2.228625","Score":"39.81","KEGG ID":"","MS1 Composite Spectrum":"(341.1257, 1681.63)(305.1505, 8992.92)(306.1542, 2117.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 N S2 -1.6585","Annotations":"[ C16 H3 N S2, overall=25.97, db=0.00, mfg=51.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 N S2 -1.6585","Ionization mode":"-","Mass":"272.97","Retention Time":"1.6585","Score":"25.97","KEGG ID":"","MS1 Composite Spectrum":"(271.9625, 5395.85)(272.9635, 1551.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 N S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H33 Cl N2 S3","Annotations":"[ C16 H33 Cl N2 S3, overall=42.83, db=0.00, mfg=85.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H33 Cl N2 S3","Ionization mode":"-","Mass":"384.1501","Retention Time":"2.408","Score":"42.83","KEGG ID":"","MS1 Composite Spectrum":"(383.1429, 3709.42)(384.1459, 962.72)(385.1403, 2109.77)(386.1424, 636.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H33 Cl N2 S3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H6 N3 O3 S3","Annotations":"[ C17 H6 N3 O3 S3, overall=45.24, db=0.00, mfg=90.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H6 N3 O3 S3","Ionization mode":"-","Mass":"395.9629","Retention Time":"1.2085","Score":"45.24","KEGG ID":"","MS1 Composite Spectrum":"(394.9493, 6492.38)(395.9517, 1693.67)(396.9494, 1286.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H6 N3 O3 S3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H25 Cl3 N7 O7","Annotations":"[ C18 H25 Cl3 N7 O7, overall=48.85, db=0.00, mfg=97.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H25 Cl3 N7 O7","Ionization mode":"-","Mass":"556.0873","Retention Time":"1.4267501","Score":"48.85","KEGG ID":"","MS1 Composite Spectrum":"(555.0801, 10987.6)(556.0835, 2352.18)(557.0777, 10644.95)(558.081, 2353.61)(559.0754, 3933.36)(560.0781, 797.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 Cl3 N7 O7","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H7 Cl3 N6 O5 S","Annotations":"[ C18 H7 Cl3 N6 O5 S, overall=46.28, db=0.00, mfg=92.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H7 Cl3 N6 O5 S","Ionization mode":"-","Mass":"523.9271","Retention Time":"1.4265001","Score":"46.28","KEGG ID":"","MS1 Composite Spectrum":"(522.9199, 6881.3)(523.9212, 1805.81)(524.9167, 7093.41)(525.911, 1906.56)(526.913, 2604.66)(582.9463, 1050.28)(583.9431, 716.9)(584.9435, 1173.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H7 Cl3 N6 O5 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H N2 O5 S","Annotations":"[ C20 H N2 O5 S, overall=48.43, db=0.00, mfg=96.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H N2 O5 S","Ionization mode":"-","Mass":"380.9606","Retention Time":"1.4775","Score":"48.43","KEGG ID":"","MS1 Composite Spectrum":"(379.9532, 19010.51)(380.956, 4933.57)(381.9542, 1965.02)(425.9588, 940.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H N2 O5 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H23 Cl3 N O4 S2","Annotations":"[ C20 H23 Cl3 N O4 S2, overall=39.14, db=0.00, mfg=78.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H23 Cl3 N O4 S2","Ionization mode":"-","Mass":"510.0088","Retention Time":"1.42725","Score":"39.14","KEGG ID":"","MS1 Composite Spectrum":"(509.0016, 4226.56)(510.013, 1089.92)(511.0011, 4849.99)(512.0162, 1361.98)(513.0137, 2161.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 Cl3 N O4 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H3 N5 O6","Annotations":"[ C20 H3 N5 O6, overall=37.23, db=0.00, mfg=74.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H3 N5 O6","Ionization mode":"-","Mass":"409.0089","Retention Time":"3.0140002","Score":"37.23","KEGG ID":"","MS1 Composite Spectrum":"(408.001, 2181.2)(409.0024, 646.84)(454.0097, 1136.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H3 N5 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H9 N O8 S","Annotations":"[ C22 H9 N O8 S, overall=47.75, db=0.00, mfg=95.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H9 N O8 S","Ionization mode":"-","Mass":"447.0046","Retention Time":"1.101","Score":"47.75","KEGG ID":"","MS1 Composite Spectrum":"(445.9973, 23791.53)(446.9997, 6878.78)(447.9988, 2572.25)(492.0001, 997.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H9 N O8 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H14 Cl2 N3 S4","Annotations":"[ C24 H14 Cl2 N3 S4, overall=44.72, db=0.00, mfg=89.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H14 Cl2 N3 S4","Ionization mode":"-","Mass":"541.9435","Retention Time":"1.4268751","Score":"44.72","KEGG ID":"","MS1 Composite Spectrum":"(1142.9084, 1548.87)(576.913, 1060.46)(540.9369, 23342.68)(541.9377, 6888.25)(542.935, 15820.16)(543.9364, 4527.9)(544.9323, 5582.59)(545.9336, 1624.31)(546.9321, 750.6)(586.9457, 1041.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H14 Cl2 N3 S4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H44 N7 O5","Annotations":"[ C28 H44 N7 O5, overall=47.52, db=0.00, mfg=95.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H44 N7 O5","Ionization mode":"-","Mass":"558.3395","Retention Time":"1.7047498","Score":"47.52","KEGG ID":"","MS1 Composite Spectrum":"(557.3324, 13977.12)(558.3353, 5033.99)(559.3384, 1510.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N7 O5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H23 N11 O2 S","Annotations":"[ C31 H23 N11 O2 S, overall=46.77, db=0.00, mfg=93.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H23 N11 O2 S","Ionization mode":"-","Mass":"613.1759","Retention Time":"1.034125","Score":"46.77","KEGG ID":"","MS1 Composite Spectrum":"(612.1686, 10309.55)(613.1699, 3926.17)(614.1708, 1714.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H23 N11 O2 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H27 N O3 S3","Annotations":"[ C31 H27 N O3 S3, overall=45.03, db=0.00, mfg=90.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H27 N O3 S3","Ionization mode":"-","Mass":"557.1133","Retention Time":"0.933625","Score":"45.03","KEGG ID":"","MS1 Composite Spectrum":"(556.107, 3473.01)(557.11, 1159.84)(558.1093, 745.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H27 N O3 S3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H60 N7 O14","Annotations":"[ C31 H60 N7 O14, overall=49.86, db=0.00, mfg=99.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H60 N7 O14","Ionization mode":"-","Mass":"754.4194","Retention Time":"5.6758747","Score":"49.86","KEGG ID":"","MS1 Composite Spectrum":"(753.4124, 36647.76)(754.4155, 13493.23)(755.4182, 3827.09)(756.4255, 550.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H60 N7 O14","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H70 N11 O4 S5","Annotations":"[ C31 H70 N11 O4 S5, overall=39.78, db=0.00, mfg=79.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H70 N11 O4 S5","Ionization mode":"-","Mass":"820.422","Retention Time":"1.121625","Score":"39.78","KEGG ID":"","MS1 Composite Spectrum":"(819.4141, 2683.7)(820.4183, 1054.66)(821.4082, 952.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H70 N11 O4 S5","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H33 N2","Annotations":"[ C36 H33 N2, overall=44.84, db=0.00, mfg=89.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H33 N2","Ionization mode":"-","Mass":"493.2645","Retention Time":"1.691","Score":"44.84","KEGG ID":"","MS1 Composite Spectrum":"(492.2565, 7993.12)(493.2629, 2816.2)(494.2654, 673.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H33 N2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H37 N O S2","Annotations":"[ C36 H37 N O S2, overall=40.08, db=0.00, mfg=80.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H37 N O S2","Ionization mode":"-","Mass":"563.2308","Retention Time":"1.687","Score":"40.08","KEGG ID":"","MS1 Composite Spectrum":"(562.2242, 5033.06)(563.2273, 2467.48)(564.2313, 1261.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H37 N O S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H7 Cl2 N6 O5 S4","Annotations":"[ C36 H7 Cl2 N6 O5 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H7 Cl2 N6 O5 S4","Ionization mode":"-","Mass":"800.8737","Retention Time":"5.7045","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(799.8665, 1845.72)(1636.7046, 1875.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H7 Cl2 N6 O5 S4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H23 N14 O4","Annotations":"[ C37 H23 N14 O4, overall=27.09, db=0.00, mfg=54.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H23 N14 O4","Ionization mode":"-","Mass":"727.2041","Retention Time":"1.4273751","Score":"27.09","KEGG ID":"","MS1 Composite Spectrum":"(726.1968, 2507.87)(727.1915, 1354.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H23 N14 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H68 O8 S","Annotations":"[ C41 H68 O8 S, overall=47.01, db=0.00, mfg=94.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H68 O8 S","Ionization mode":"-","Mass":"720.4627","Retention Time":"1.691125","Score":"47.01","KEGG ID":"","MS1 Composite Spectrum":"(719.4555, 6100.19)(720.4591, 2537.99)(721.4611, 1067.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H68 O8 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H74 N6 O12 S2","Annotations":"[ C46 H74 N6 O12 S2, overall=49.29, db=0.00, mfg=98.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H74 N6 O12 S2","Ionization mode":"-","Mass":"966.4802","Retention Time":"1.05575","Score":"49.29","KEGG ID":"","MS1 Composite Spectrum":"(965.4729, 28045.68)(966.4763, 15440.64)(967.477, 7388.56)(968.4786, 2561.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H74 N6 O12 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H58 N8","Annotations":"[ C47 H58 N8, overall=47.69, db=0.00, mfg=95.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H58 N8","Ionization mode":"-","Mass":"734.478","Retention Time":"1.690125","Score":"47.69","KEGG ID":"","MS1 Composite Spectrum":"(733.4707, 5833.43)(734.4747, 3071.93)(735.4743, 999.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H58 N8","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H50 N O6 S2","Annotations":"[ C48 H50 N O6 S2, overall=48.07, db=0.00, mfg=96.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H50 N O6 S2","Ionization mode":"-","Mass":"800.3084","Retention Time":"1.09925","Score":"48.07","KEGG ID":"","MS1 Composite Spectrum":"(799.301, 12440.35)(800.3035, 6081.67)(801.3059, 2821.24)(802.3117, 677.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H50 N O6 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H13 N O2 S2","Annotations":"[ C5 H13 N O2 S2, overall=44.55, db=0.00, mfg=89.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H13 N O2 S2","Ionization mode":"-","Mass":"183.0395","Retention Time":"1.570125","Score":"44.55","KEGG ID":"","MS1 Composite Spectrum":"(182.0316, 14711.83)(183.0335, 1848.48)(184.0257, 1235.17)(228.0387, 2547.21)(229.0395, 731.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N O2 S2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C51 H25 N2 O3","Annotations":"[ C51 H25 N2 O3, overall=26.97, db=0.00, mfg=53.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C51 H25 N2 O3","Ionization mode":"-","Mass":"713.1882","Retention Time":"1.426625","Score":"26.97","KEGG ID":"","MS1 Composite Spectrum":"(712.181, 2686.03)(713.1773, 1580.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H25 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H10 O8 S","Annotations":"[ C6 H10 O8 S, overall=46.89, db=0.00, mfg=93.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H10 O8 S","Ionization mode":"-","Mass":"242.0099","Retention Time":"1.120625","Score":"46.89","KEGG ID":"","MS1 Composite Spectrum":"(241.0027, 52984.0)(242.0058, 3752.11)(243.0013, 1192.45)(301.0187, 4351.25)(302.02, 1148.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O8 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H7 Cl2 O7 S","Annotations":"[ C7 H7 Cl2 O7 S, overall=45.54, db=0.00, mfg=91.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H7 Cl2 O7 S","Ionization mode":"-","Mass":"304.9284","Retention Time":"2.9205","Score":"45.54","KEGG ID":"","MS1 Composite Spectrum":"(339.8977, 6123.8)(340.9036, 736.85)(341.8949, 5648.63)(342.9015, 1092.08)(343.8924, 2380.04)(303.9209, 7837.36)(304.9245, 932.45)(305.9181, 5212.86)(349.9264, 827.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Cl2 O7 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H3 Cl2 N3 O3","Annotations":"[ C8 H3 Cl2 N3 O3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H3 Cl2 N3 O3","Ionization mode":"-","Mass":"258.9527","Retention Time":"1.847","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(257.9438, 2200.12)(258.9474, 964.47)(259.9357, 724.37)(317.969, 1470.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H3 Cl2 N3 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H16 N6","Annotations":"[ C9 H16 N6, overall=22.77, db=0.00, mfg=45.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H16 N6","Ionization mode":"-","Mass":"208.1422","Retention Time":"1.178875","Score":"22.77","KEGG ID":"","MS1 Composite Spectrum":"(207.1357, 1906.12)(267.1531, 2217.73)(253.1407, 2556.74)(254.1438, 823.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3 N2 O3","Annotations":"[ C9 H3 N2 O3, overall=23.78, db=0.00, mfg=47.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3 N2 O3","Ionization mode":"-","Mass":"187.0146","Retention Time":"2.318","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(186.0072, 2301.97)(232.0129, 7121.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Capillarin","Annotations":"Capillarin [ C13 H10 O2, overall=86.07, db=86.07, CAS ID=3570-28-3, KEGG ID=C16926, METLIN ID=71438 ]","CAS Number":"3570-28-3","ChEBI ID":"","Compound Name":"Capillarin","Ionization mode":"-","Mass":"198.0681","Retention Time":"1.101375","Score":"86.07","KEGG ID":"C16926","MS1 Composite Spectrum":"(197.0608, 17393.42)(198.0649, 2621.73)(257.0787, 1495.69)(243.0652, 558.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Ceanothine B","Annotations":"Ceanothine B [ C29 H36 N4 O4, overall=78.93, db=78.93, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ]","CAS Number":"19471-43-3","ChEBI ID":"","Compound Name":"Ceanothine B","Ionization mode":"-","Mass":"504.2748","Retention Time":"1.68725","Score":"78.93","KEGG ID":"C10001","MS1 Composite Spectrum":"(503.2671, 8288.1)(504.2707, 3268.07)(505.2708, 1571.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 N4 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Corey PG-Lactone Diol","Annotations":"Corey PG-Lactone Diol [ C15 H24 O4, overall=74.53, db=74.53, METLIN ID=63037 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Corey PG-Lactone Diol","Ionization mode":"-","Mass":"268.1672","Retention Time":"1.257375","Score":"74.53","KEGG ID":"","MS1 Composite Spectrum":"(267.1585, 4980.18)(268.1626, 974.64)(327.1765, 1339.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O4","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxythymidine triphosphate (dTTP)","Annotations":"Deoxythymidine triphosphate (dTTP) [ C10 H17 N2 O14 P3, overall=50.97, db=50.97, CAS ID=365-08-2, KEGG ID=C00459, METLIN ID=3577 ]","CAS Number":"365-08-2","ChEBI ID":"","Compound Name":"Deoxythymidine triphosphate (dTTP)","Ionization mode":"-","Mass":"481.9922","Retention Time":"1.445375","Score":"50.97","KEGG ID":"C00459","MS1 Composite Spectrum":"(480.978, 2635.44)(481.9803, 614.46)(482.9747, 710.77)(541.0063, 27224.57)(542.0102, 5380.86)(543.0028, 27226.45)(544.0057, 5079.48)(545.0005, 9402.17)(546.0039, 1879.85)(546.999, 1197.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N2 O14 P3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylnaproxen-6-O-sulfate","Annotations":"Desmethylnaproxen-6-O-sulfate [ C13 H12 O6 S, overall=61.07, db=61.07, CAS ID=69391-09-9, METLIN ID=1465 ]","CAS Number":"69391-09-9","ChEBI ID":"","Compound Name":"Desmethylnaproxen-6-O-sulfate","Ionization mode":"-","Mass":"342.0416","Retention Time":"1.5245001","Score":"61.07","KEGG ID":"","MS1 Composite Spectrum":"(341.0336, 6646.68)(342.0359, 1971.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O6 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"dexbrompheniramine","Annotations":"dexbrompheniramine [ C16 H19 Br N2, overall=60.05, db=60.05, CAS ID=132-21-8, METLIN ID=85033 ]","CAS Number":"132-21-8","ChEBI ID":"","Compound Name":"dexbrompheniramine","Ionization mode":"-","Mass":"378.0984","Retention Time":"6.0617504","Score":"60.05","KEGG ID":"","MS1 Composite Spectrum":"(377.0867, 5291.1)(378.0923, 1175.87)(379.0816, 2777.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H19 Br N2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","Annotations":"DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C42 H70 O5, overall=24.69, db=24.69, Lipid ID=LMGL02010184, CAS ID=, METLIN ID=4544 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]","Ionization mode":"-","Mass":"654.5221","Retention Time":"1.08425","Score":"24.69","KEGG ID":"","MS1 Composite Spectrum":"(689.4908, 651.19)(690.4915, 660.85)(691.5055, 1114.58)(653.5138, 4166.59)(654.5177, 2057.04)(655.5294, 7237.25)(656.5336, 3317.22)(657.5437, 3289.0)(658.5479, 1176.39)(699.522, 983.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H70 O5","Frequency":"8","HMP ID":"","LMP ID":"LMGL02010184"},{"Metabolite":"Difenoxuron","Annotations":"Difenoxuron [ C16 H18 N2 O3, overall=80.01, db=80.01, CAS ID=14214-32-5, KEGG ID=C19076, METLIN ID=72824 ]","CAS Number":"14214-32-5","ChEBI ID":"","Compound Name":"Difenoxuron","Ionization mode":"-","Mass":"286.1313","Retention Time":"1.236625","Score":"80.01","KEGG ID":"C19076","MS1 Composite Spectrum":"(617.2551, 933.68)(285.124, 8977.7)(286.1278, 2068.72)(331.1241, 1389.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroisolysergic acid II","Annotations":"Dihydroisolysergic acid II [ C16 H18 N2 O2, overall=74.42, db=74.42, CAS ID=2481-70-1, METLIN ID=2262 ]","CAS Number":"2481-70-1","ChEBI ID":"","Compound Name":"Dihydroisolysergic acid II","Ionization mode":"-","Mass":"316.1418","Retention Time":"1.4848751","Score":"74.42","KEGG ID":"","MS1 Composite Spectrum":"(315.1348, 5566.74)(316.138, 1526.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyl sulfate","Annotations":"Dimethyl sulfate [ C2 H6 O4 S, overall=99.61, db=99.61, CAS ID=77-78-1, KEGG ID=C19177, METLIN ID=72909 ]","CAS Number":"77-78-1","ChEBI ID":"","Compound Name":"Dimethyl sulfate","Ionization mode":"-","Mass":"125.9987","Retention Time":"2.007","Score":"99.61","KEGG ID":"C19177","MS1 Composite Spectrum":"(124.9914, 126856.85)(125.9941, 3534.43)(126.9885, 5586.74)(286.9688, 735.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H6 O4 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin -2.40025","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=54.37, db=54.37, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin -2.40025","Ionization mode":"-","Mass":"588.2943","Retention Time":"2.40025","Score":"54.37","KEGG ID":"C19704","MS1 Composite Spectrum":"(623.2666, 1635.68)(587.2868, 28510.71)(588.2901, 6093.04)(589.3013, 12583.82)(590.3052, 3731.12)(591.3119, 1007.81)(633.2934, 694.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol -2.213","Annotations":"D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol [ C73 H122 O22 P2, overall=57.71, db=57.71, KEGG ID=C19855, METLIN ID=73396 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol -2.213","Ionization mode":"-","Mass":"1412.7976","Retention Time":"2.213","Score":"57.71","KEGG ID":"C19855","MS1 Composite Spectrum":"(1411.7845, 1520.87)(1412.7957, 1369.05)(1413.7913, 1156.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C73 H122 O22 P2","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"epothilone D","Annotations":"epothilone D [ C27 H41 N O5 S, overall=53.38, db=53.38, Lipid ID=LMPK04000001, CAS ID=, KEGG ID=C12039, METLIN ID=4987 ]","CAS Number":"","ChEBI ID":"","Compound Name":"epothilone D","Ionization mode":"-","Mass":"551.2886","Retention Time":"0.83475","Score":"53.38","KEGG ID":"C12039","MS1 Composite Spectrum":"(550.2814, 6812.61)(551.2884, 2323.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H41 N O5 S","Frequency":"8","HMP ID":"","LMP ID":"LMPK04000001"},{"Metabolite":"Erosone -1.542125","Annotations":"Erosone [ C20 H16 O6, overall=67.89, db=67.89, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone -1.542125","Ionization mode":"-","Mass":"352.093","Retention Time":"1.542125","Score":"67.89","KEGG ID":"","MS1 Composite Spectrum":"(387.0592, 1195.21)(351.0857, 3652.47)(352.0888, 1033.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"8","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Glu Asp Trp","Annotations":"Glu Asp Trp [ C20 H24 N4 O8, overall=47.51, db=47.51, METLIN ID=16734 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Asp Trp","Ionization mode":"-","Mass":"247.0824","Retention Time":"1.0466251","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(493.1574, 2777.27)(246.0754, 2181.58)(247.0781, 865.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N4 O8","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Homocysteinesulfinic acid","Annotations":"Homocysteinesulfinic acid [ C4 H9 N O4 S, overall=99.15, db=99.15, 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":"167.0253","Retention Time":"3.2068748","Score":"99.15","KEGG ID":"","MS1 Composite Spectrum":"(166.0181, 72599.17)(167.021, 3979.75)(168.0166, 3751.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 N O4 S","Frequency":"8","HMP ID":"HMDB06462","LMP ID":""},{"Metabolite":"Hydroxyibuprofen","Annotations":"Hydroxyibuprofen [ C13 H18 O3, overall=75.22, db=75.22, CAS ID=51146-55-5, METLIN ID=691 ]","CAS Number":"51146-55-5","ChEBI ID":"","Compound Name":"Hydroxyibuprofen","Ionization mode":"-","Mass":"268.1312","Retention Time":"1.2298751","Score":"75.22","KEGG ID":"","MS1 Composite Spectrum":"(267.1236, 6775.98)(268.1276, 1538.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"lambda Isostearic acid -1.111125","Annotations":"lambda Isostearic acid [ C18 H36 O2, overall=68.88, db=68.88, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ]","CAS Number":"31478-84-9","ChEBI ID":"","Compound Name":"lambda Isostearic acid -1.111125","Ionization mode":"-","Mass":"284.2714","Retention Time":"1.111125","Score":"68.88","KEGG ID":"","MS1 Composite Spectrum":"(283.2642, 3757.83)(284.267, 1168.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 O2","Frequency":"8","HMP ID":"","LMP ID":"LMFA01020093"},{"Metabolite":"Mecarbinzid","Annotations":"Mecarbinzid [ C13 H16 N4 O3 S, overall=86.85, db=86.85, CAS ID=27386-64-7, KEGG ID=C18942, METLIN ID=72702 ]","CAS Number":"27386-64-7","ChEBI ID":"","Compound Name":"Mecarbinzid","Ionization mode":"-","Mass":"308.0925","Retention Time":"1.1357499","Score":"86.85","KEGG ID":"C18942","MS1 Composite Spectrum":"(307.0853, 23118.98)(308.0889, 3066.32)(309.0869, 1531.67)(353.0886, 761.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Mequitazine -3.077875","Annotations":"Mequitazine [ C20 H22 N2 S, overall=63.86, db=63.86, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ]","CAS Number":"29216-28-2","ChEBI ID":"","Compound Name":"Mequitazine -3.077875","Ionization mode":"-","Mass":"322.1525","Retention Time":"3.077875","Score":"63.86","KEGG ID":"C12755","MS1 Composite Spectrum":"(357.1218, 3420.4)(358.1247, 869.51)(359.119, 1685.57)(321.1452, 7586.39)(322.1482, 1648.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Met Asn His","Annotations":"Met Asn His [ C15 H24 N6 O5 S, overall=80.83, db=80.83, METLIN ID=23081 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Asn His","Ionization mode":"-","Mass":"400.1553","Retention Time":"0.816","Score":"80.83","KEGG ID":"","MS1 Composite Spectrum":"(399.1482, 21272.93)(400.1511, 4904.33)(401.1483, 1628.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N6 O5 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate","Annotations":"methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=58.52, db=58.52, 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":"310.1817","Retention Time":"0.82875","Score":"58.52","KEGG ID":"","MS1 Composite Spectrum":"(309.1742, 9416.34)(310.1772, 1821.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O5","Frequency":"8","HMP ID":"","LMP ID":"LMFA01050151"},{"Metabolite":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-","Annotations":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- [ C17 H28 N2 O8, overall=57.29, db=57.29, CAS ID=, METLIN ID=1766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-","Ionization mode":"-","Mass":"388.1917","Retention Time":"1.18375","Score":"57.29","KEGG ID":"","MS1 Composite Spectrum":"(387.1781, 2713.44)(388.1708, 569.89)(389.1879, 607.08)(447.1985, 1979.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 N2 O8","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"NBD-FTY720 phenoxy","Annotations":"NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=60.10, db=60.10, METLIN ID=64844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NBD-FTY720 phenoxy","Ionization mode":"-","Mass":"533.2442","Retention Time":"1.6021249","Score":"60.1","KEGG ID":"","MS1 Composite Spectrum":"(532.2375, 5059.49)(533.2404, 1737.27)(534.2395, 677.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N5 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"N-Hydroxy-L-phenylalanine","Annotations":"N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=68.68, db=68.68, KEGG ID=C19712, METLIN ID=73312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Hydroxy-L-phenylalanine","Ionization mode":"-","Mass":"181.0743","Retention Time":"6.031125","Score":"68.68","KEGG ID":"C19712","MS1 Composite Spectrum":"(180.067, 4788.33)(181.069, 926.56)(240.0891, 734.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Annotations":"PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C26 H43 O9 P, overall=54.46, db=54.46, 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":"530.2677","Retention Time":"1.68325","Score":"54.46","KEGG ID":"","MS1 Composite Spectrum":"(529.2606, 3665.1)(530.2648, 1303.61)(531.2667, 919.76)(575.2677, 894.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 O9 P","Frequency":"8","HMP ID":"","LMP ID":"LMGP04050030"},{"Metabolite":"Phenyl glucuronide -1.32875","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=64.97, db=64.97, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide -1.32875","Ionization mode":"-","Mass":"270.074","Retention Time":"1.32875","Score":"64.97","KEGG ID":"","MS1 Composite Spectrum":"(305.0431, 1148.05)(269.0678, 4708.52)(270.0724, 1139.86)(271.0744, 662.72)(315.0719, 1244.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"PI(13:0/21:0)","Annotations":"PI(13:0/21:0) [ C43 H83 O13 P, overall=94.45, db=94.45, Lipid ID=LMGP06010904, METLIN ID=80926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(13:0/21:0)","Ionization mode":"-","Mass":"838.5566","Retention Time":"1.688","Score":"94.45","KEGG ID":"","MS1 Composite Spectrum":"(837.5494, 20546.06)(838.5528, 11740.07)(839.5556, 3786.73)(840.5623, 842.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"8","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"PI(22:2(13Z,16Z)/0:0)","Annotations":"PI(22:2(13Z,16Z)/0:0) [ C31 H57 O12 P, overall=89.28, db=89.28, Lipid ID=LMGP06050023, METLIN ID=81188 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(22:2(13Z,16Z)/0:0)","Ionization mode":"-","Mass":"652.3565","Retention Time":"1.6912501","Score":"89.28","KEGG ID":"","MS1 Composite Spectrum":"(651.3493, 30565.7)(652.3529, 12203.3)(653.3558, 3267.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H57 O12 P","Frequency":"8","HMP ID":"","LMP ID":"LMGP06050023"},{"Metabolite":"Pterosterone","Annotations":"Pterosterone [ C27 H44 O7, overall=52.42, db=52.42, CAS ID=18089-44-6, KEGG ID=C08838, METLIN ID=67218 ]","CAS Number":"18089-44-6","ChEBI ID":"","Compound Name":"Pterosterone","Ionization mode":"-","Mass":"480.3114","Retention Time":"1.34225","Score":"52.42","KEGG ID":"C08838","MS1 Composite Spectrum":"(479.3045, 3461.86)(480.3033, 1408.25)(481.3088, 1869.63)(482.3129, 458.19)(483.3273, 335.15)(525.3069, 1039.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O7","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrithiobac","Annotations":"Pyrithiobac [ C13 H11 Cl N2 O4 S, overall=47.03, db=47.03, CAS ID=123343-16-8, KEGG ID=C18805, METLIN ID=72573 ]","CAS Number":"123343-16-8","ChEBI ID":"","Compound Name":"Pyrithiobac","Ionization mode":"-","Mass":"326.0142","Retention Time":"1.3662499","Score":"47.03","KEGG ID":"C18805","MS1 Composite Spectrum":"(325.0073, 8216.88)(326.0144, 1586.78)(327.0054, 1199.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H11 Cl N2 O4 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Taurine","Annotations":"Taurine [ C2 H7 N O3 S, overall=99.15, db=99.15, 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":"125.0147","Retention Time":"5.4113755","Score":"99.15","KEGG ID":"C00245","MS1 Composite Spectrum":"(249.0184, 947.39)(124.0076, 180634.8)(125.0103, 5695.3)(126.0046, 7832.25)(127.0078, 313.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H7 N O3 S","Frequency":"8","HMP ID":"HMDB00251","LMP ID":""},{"Metabolite":"Thr Cys Arg","Annotations":"Thr Cys Arg [ C13 H26 N6 O5 S, overall=84.31, db=84.31, METLIN ID=15785 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Cys Arg","Ionization mode":"-","Mass":"378.1678","Retention Time":"2.089125","Score":"84.31","KEGG ID":"","MS1 Composite Spectrum":"(413.1367, 4340.15)(414.1398, 1402.4)(415.1333, 1345.77)(377.16, 7710.61)(378.1628, 1445.68)(379.1696, 906.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 N6 O5 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Met Leu","Annotations":"Trp Met Leu [ C22 H32 N4 O4 S, overall=91.43, db=91.43, METLIN ID=17890 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Met Leu","Ionization mode":"-","Mass":"508.2348","Retention Time":"1.9722501","Score":"91.43","KEGG ID":"","MS1 Composite Spectrum":"(507.2273, 7903.2)(508.2301, 2710.18)(509.2291, 1042.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 N4 O4 S","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Trp -1.6867499","Annotations":"Tyr Tyr Trp [ C29 H30 N4 O6, overall=78.43, db=78.43, METLIN ID=18778 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Trp -1.6867499","Ionization mode":"-","Mass":"590.2385","Retention Time":"1.6867499","Score":"78.43","KEGG ID":"","MS1 Composite Spectrum":"(589.2313, 6759.52)(590.2337, 2626.7)(591.236, 1481.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O6","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Val Leu","Annotations":"Val Leu [ C11 H22 N2 O3, overall=83.79, db=83.79, METLIN ID=23950 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Leu","Ionization mode":"-","Mass":"230.1632","Retention Time":"6.05375","Score":"83.79","KEGG ID":"","MS1 Composite Spectrum":"(229.1557, 23554.15)(230.1588, 3867.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Valerosidatum","Annotations":"Valerosidatum [ C21 H34 O11, overall=56.44, db=56.44, KEGG ID=C17068, METLIN ID=71536 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valerosidatum","Ionization mode":"-","Mass":"508.2123","Retention Time":"1.68875","Score":"56.44","KEGG ID":"C17068","MS1 Composite Spectrum":"(507.2047, 8364.02)(508.2126, 2625.1)(509.2191, 1622.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O11","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"W123","Annotations":"W123 [ C17 H26 N2 O3, overall=91.64, db=91.64, METLIN ID=64710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"W123","Ionization mode":"-","Mass":"306.1943","Retention Time":"1.398875","Score":"91.64","KEGG ID":"","MS1 Composite Spectrum":"(341.1641, 2215.21)(342.1651, 747.92)(305.187, 18654.87)(306.1893, 4594.2)(307.192, 1153.05)(351.1937, 2627.51)(352.1935, 836.83)(353.1983, 920.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O3","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"Zygadenine","Annotations":"Zygadenine [ C27 H43 N O7, overall=78.47, db=78.47, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ]","CAS Number":"545-45-9","ChEBI ID":"","Compound Name":"Zygadenine","Ionization mode":"-","Mass":"493.3006","Retention Time":"1.68525","Score":"78.47","KEGG ID":"C10831","MS1 Composite Spectrum":"(528.2682, 904.89)(492.2934, 8450.62)(493.2981, 2759.38)(494.3009, 895.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O7","Frequency":"8","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Kanshone A","Annotations":"(-)-Kanshone A [ C15 H24 O2, overall=69.88, db=69.88, METLIN ID=53426 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Kanshone A","Ionization mode":"-","Mass":"236.1761","Retention Time":"1.1518571","Score":"69.88","KEGG ID":"","MS1 Composite Spectrum":"(531.3669, 983.14)(235.1703, 4666.7)(236.174, 1266.93)(295.1871, 1257.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Veraguensin","Annotations":"(+)-Veraguensin [ C22 H28 O5, overall=67.08, db=67.08, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ]","CAS Number":"19950-55-1","ChEBI ID":"","Compound Name":"(+)-Veraguensin","Ionization mode":"-","Mass":"372.1966","Retention Time":"0.95800006","Score":"67.08","KEGG ID":"C10892","MS1 Composite Spectrum":"(371.1893, 10435.08)(372.1926, 2244.64)(373.1933, 1176.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"(2S,5S)-trans-Carboxymethylproline","Annotations":"(2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=69.28, db=69.28, KEGG ID=C17366, METLIN ID=71640 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S,5S)-trans-Carboxymethylproline","Ionization mode":"-","Mass":"173.069","Retention Time":"6.1268573","Score":"69.28","KEGG ID":"C17366","MS1 Composite Spectrum":"(172.0618, 13059.32)(173.0591, 1745.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate -1.015","Annotations":"(R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=99.65, db=99.65, KEGG ID=C19675, METLIN ID=73285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-2,3-Dihydroxypropane-1-sulfonate -1.015","Ionization mode":"-","Mass":"156.0092","Retention Time":"1.015","Score":"99.65","KEGG ID":"C19675","MS1 Composite Spectrum":"(155.002, 34871.61)(156.0049, 1510.25)(157.0003, 1756.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O5 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1,4-Dioxane","Annotations":"1,4-Dioxane [ C4 H8 O2, overall=87.78, db=87.78, 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":"88.0525","Retention Time":"1.6354285","Score":"87.78","KEGG ID":"C14440","MS1 Composite Spectrum":"(87.0452, 30393.13)(88.0482, 1481.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1002.5514@1.1127144","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1002.5514@1.1127144","Ionization mode":"-","Mass":"1002.5514","Retention Time":"1.1127144","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1001.5442, 4371.61)(1002.5466, 2624.37)(1003.5478, 1524.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1078.5242@2.2884285","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1078.5242@2.2884285","Ionization mode":"-","Mass":"1078.5242","Retention Time":"2.2884285","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1077.5162, 1373.74)(1078.5175, 1035.15)(1079.516, 852.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1089.581@5.7714286","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1089.581@5.7714286","Ionization mode":"-","Mass":"1089.581","Retention Time":"5.7714286","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1088.5739, 2041.23)(1089.5701, 1075.24)(1090.5758, 1511.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1106.5303@1.0357143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1106.5303@1.0357143","Ionization mode":"-","Mass":"1106.5303","Retention Time":"1.0357143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1105.5231, 1764.16)(1106.5286, 1007.23)(1107.5363, 1160.72)(1108.5371, 916.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1117.266@1.0071429","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1117.266@1.0071429","Ionization mode":"-","Mass":"1117.266","Retention Time":"1.0071429","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1116.2587, 2411.93)(1117.2601, 2416.21)(1118.2578, 2414.47)(1119.2562, 1874.62)(1120.2532, 1351.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1188.4758@5.695714","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1188.4758@5.695714","Ionization mode":"-","Mass":"1188.4758","Retention Time":"5.695714","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1223.4464, 2745.95)(1224.4489, 927.89)(1187.4674, 1064.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1297.113@5.6977143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1297.113@5.6977143","Ionization mode":"-","Mass":"1297.113","Retention Time":"5.6977143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1296.1057, 2568.76)(1297.1063, 1366.07)(1342.1019, 834.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1320.0377@2.336857","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1320.0377@2.336857","Ionization mode":"-","Mass":"1320.0377","Retention Time":"2.336857","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1319.0311, 1532.11)(1320.0295, 1684.32)(1321.0271, 1564.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1324.4507@5.700143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1324.4507@5.700143","Ionization mode":"-","Mass":"1324.4507","Retention Time":"5.700143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1359.4208, 2352.7)(1360.4269, 912.5)(1323.4414, 782.93)(1324.434, 737.53)(1369.4333, 845.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1371.5447@2.3178573","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1371.5447@2.3178573","Ionization mode":"-","Mass":"1371.5447","Retention Time":"2.3178573","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1370.5374, 988.41)(1371.5334, 1026.8)(1372.534, 1474.84)(1373.5305, 1046.44)(1416.5378, 779.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1411.2928@2.2254283","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1411.2928@2.2254283","Ionization mode":"-","Mass":"1411.2928","Retention Time":"2.2254283","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1410.2828, 971.49)(1411.2834, 1366.48)(1412.285, 1308.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1412.294@2.2041428","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1412.294@2.2041428","Ionization mode":"-","Mass":"1412.294","Retention Time":"2.2041428","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1411.2867, 1347.38)(1412.2823, 1054.39)(1413.2804, 1430.09)(1414.2761, 1352.54)(1415.2448, 0.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1428.5382@2.3042858","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1428.5382@2.3042858","Ionization mode":"-","Mass":"1428.5382","Retention Time":"2.3042858","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.531, 1519.11)(1428.5283, 1330.66)(1429.5261, 818.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1487.7563@5.6889997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1487.7563@5.6889997","Ionization mode":"-","Mass":"1487.7563","Retention Time":"5.6889997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1522.7345, 853.54)(1523.7275, 1346.58)(1524.7275, 732.22)(1486.745, 524.01)(1487.7325, 559.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid","Annotations":"14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid [ C20 H32 O4, overall=57.47, db=57.47, METLIN ID=36297 ]","CAS Number":"","ChEBI ID":"","Compound Name":"14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid","Ionization mode":"-","Mass":"336.2331","Retention Time":"0.8137142","Score":"57.47","KEGG ID":"","MS1 Composite Spectrum":"(335.2264, 11421.6)(336.2296, 2569.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1555.7445@5.6934285","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1555.7445@5.6934285","Ionization mode":"-","Mass":"1555.7445","Retention Time":"5.6934285","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1590.7106, 1543.13)(1591.7119, 637.8)(1592.7059, 660.67)(1554.7367, 1116.01)(1555.7242, 772.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"1564.7253@5.691143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1564.7253@5.691143","Ionization mode":"-","Mass":"1564.7253","Retention Time":"5.691143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1563.7188, 1899.42)(1564.7231, 1540.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"175.8471@2.1594286","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"175.8471@2.1594286","Ionization mode":"-","Mass":"175.8471","Retention Time":"2.1594286","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(174.8402, 14760.82)(175.8411, 1547.17)(176.8393, 5196.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"181.8671@2.1547143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"181.8671@2.1547143","Ionization mode":"-","Mass":"181.8671","Retention Time":"2.1547143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(180.8598, 3974.26)(181.8547, 1019.78)(182.8649, 2104.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"217.8611@1.1101428","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"217.8611@1.1101428","Ionization mode":"-","Mass":"217.8611","Retention Time":"1.1101428","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(216.8541, 3709.72)(217.8535, 1613.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2321428","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=71.80, db=71.80, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2321428","Ionization mode":"-","Mass":"406.2712","Retention Time":"1.2321428","Score":"71.8","KEGG ID":"","MS1 Composite Spectrum":"(441.2419, 735.43)(405.2644, 4784.42)(406.2672, 1671.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"359.9477@1.6652857","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"359.9477@1.6652857","Ionization mode":"-","Mass":"359.9477","Retention Time":"1.6652857","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(358.9405, 3664.64)(359.9416, 1215.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"391.9291@7.242286","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"391.9291@7.242286","Ionization mode":"-","Mass":"391.9291","Retention Time":"7.242286","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(390.9214, 3403.47)(391.9216, 1555.9)(392.9184, 1700.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -1.4137143","Annotations":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid [ C27 H46 O6, overall=62.75, db=62.75, Lipid ID=LMST04030210, METLIN ID=84898 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -1.4137143","Ionization mode":"-","Mass":"512.3339","Retention Time":"1.4137143","Score":"62.75","KEGG ID":"","MS1 Composite Spectrum":"(511.3266, 5763.98)(512.3296, 2206.37)(513.3397, 2450.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O6","Frequency":"7","HMP ID":"","LMP ID":"LMST04030210"},{"Metabolite":"3-Hydroxyquinaldic acid","Annotations":"3-Hydroxyquinaldic acid [ C10 H7 N O3, overall=77.51, db=77.51, KEGG ID=C18621, METLIN ID=72415 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Hydroxyquinaldic acid","Ionization mode":"-","Mass":"189.0423","Retention Time":"1.6012858","Score":"77.51","KEGG ID":"C18621","MS1 Composite Spectrum":"(188.0351, 9760.9)(189.0402, 1498.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 N O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"3-Isopropyl-3-butenoic acid","Annotations":"3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=87.57, db=87.57, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ]","CAS Number":"65860-53-9","ChEBI ID":"","Compound Name":"3-Isopropyl-3-butenoic acid","Ionization mode":"-","Mass":"128.0839","Retention Time":"1.3761427","Score":"87.57","KEGG ID":"C11950","MS1 Composite Spectrum":"(255.1602, 1013.24)(315.1802, 2104.5)(127.0766, 18281.76)(128.0799, 1539.35)(173.0815, 2655.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O2","Frequency":"7","HMP ID":"","LMP ID":"LMFA01020123"},{"Metabolite":"3-methyl-adipic acid -1.9452858","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=99.79, db=99.79, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -1.9452858","Ionization mode":"-","Mass":"160.0736","Retention Time":"1.9452858","Score":"99.79","KEGG ID":"","MS1 Composite Spectrum":"(159.0663, 67325.64)(160.0695, 5655.0)(161.0718, 881.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"7","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3'-Oxopentobarbitone","Annotations":"3'-Oxopentobarbitone [ C11 H16 N2 O4, overall=51.67, db=51.67, CAS ID=31555-99-4, METLIN ID=1763 ]","CAS Number":"31555-99-4","ChEBI ID":"","Compound Name":"3'-Oxopentobarbitone","Ionization mode":"-","Mass":"240.1108","Retention Time":"2.1209998","Score":"51.67","KEGG ID":"","MS1 Composite Spectrum":"(275.0794, 2370.91)(276.0899, 1089.92)(277.0773, 1095.48)(239.1039, 4824.06)(240.0988, 998.54)(241.1066, 1028.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N2 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"492.9353@1.429143","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"492.9353@1.429143","Ionization mode":"-","Mass":"492.9353","Retention Time":"1.429143","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(527.904, 1777.05)(528.9109, 1340.64)(529.9032, 1168.68)(491.9283, 3873.15)(492.9343, 2385.12)(493.9285, 1691.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone","Annotations":"5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone [ C18 H14 O7, overall=72.85, db=72.85, Lipid ID=LMPK12112732, METLIN ID=51146 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone","Ionization mode":"-","Mass":"342.0722","Retention Time":"2.4112859","Score":"72.85","KEGG ID":"","MS1 Composite Spectrum":"(341.0649, 13286.44)(342.0715, 2620.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 O7","Frequency":"7","HMP ID":"","LMP ID":"LMPK12112732"},{"Metabolite":"785.684@5.7739997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"785.684@5.7739997","Ionization mode":"-","Mass":"785.684","Retention Time":"5.7739997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1570.3644, 876.23)(784.6772, 4241.49)(785.6803, 971.65)(786.6765, 2598.75)(1606.3333, 693.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"7-Chloroethyltheophylline","Annotations":"7-Chloroethyltheophylline [ C9 H11 Cl N4 O2, overall=89.28, db=89.28, CAS ID=5878-61-5, METLIN ID=44523 ]","CAS Number":"5878-61-5","ChEBI ID":"","Compound Name":"7-Chloroethyltheophylline","Ionization mode":"-","Mass":"288.0613","Retention Time":"2.4405713","Score":"89.28","KEGG ID":"","MS1 Composite Spectrum":"(287.054, 11830.6)(288.0577, 1540.75)(289.0519, 3554.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 Cl N4 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"837.0151@2.3122857","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"837.0151@2.3122857","Ionization mode":"-","Mass":"837.0151","Retention Time":"2.3122857","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(836.0084, 996.41)(837.0097, 911.25)(838.0036, 1135.74)(839.0026, 302.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"947.016@2.3452857","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"947.016@2.3452857","Ionization mode":"-","Mass":"947.016","Retention Time":"2.3452857","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(946.0099, 2099.51)(947.0094, 1467.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Agavegenin A","Annotations":"Agavegenin A [ C28 H48 O6, overall=60.68, db=60.68, Lipid ID=LMST01080072, METLIN ID=84223 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Agavegenin A","Ionization mode":"-","Mass":"540.3648","Retention Time":"1.4074286","Score":"60.68","KEGG ID":"","MS1 Composite Spectrum":"(539.3582, 3241.46)(540.3613, 1373.41)(541.3731, 1217.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O6","Frequency":"7","HMP ID":"","LMP ID":"LMST01080072"},{"Metabolite":"Asp Trp Arg","Annotations":"Asp Trp Arg [ C21 H29 N7 O6, overall=66.95, db=66.95, METLIN ID=23450 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Trp Arg","Ionization mode":"-","Mass":"475.2148","Retention Time":"1.3390001","Score":"66.95","KEGG ID":"","MS1 Composite Spectrum":"(510.1846, 2895.31)(511.1874, 1183.53)(512.1808, 1626.33)(513.1904, 445.96)(474.2073, 1848.96)(520.213, 1279.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 N7 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Barbatoflavan -1.1152856","Annotations":"Barbatoflavan [ C24 H28 O13, overall=30.89, db=30.89, Lipid ID=LMPK12020150, METLIN ID=47366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Barbatoflavan -1.1152856","Ionization mode":"-","Mass":"524.1509","Retention Time":"1.1152856","Score":"30.89","KEGG ID":"","MS1 Composite Spectrum":"(523.145, 2498.05)(524.1404, 1384.69)(583.1582, 1616.37)(584.1612, 982.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O13","Frequency":"7","HMP ID":"","LMP ID":"LMPK12020150"},{"Metabolite":"Borreverine","Annotations":"Borreverine [ C32 H40 N4, overall=55.38, db=55.38, CAS ID=51109-65-0, KEGG ID=C09082, METLIN ID=67413 ]","CAS Number":"51109-65-0","ChEBI ID":"","Compound Name":"Borreverine","Ionization mode":"-","Mass":"480.3267","Retention Time":"0.836","Score":"55.38","KEGG ID":"C09082","MS1 Composite Spectrum":"(479.3194, 3332.86)(480.3227, 1126.98)(481.3299, 1380.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H40 N4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 O3 S4","Annotations":"[ C10 H2 O3 S4, overall=23.74, db=0.00, mfg=47.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 O3 S4","Ionization mode":"-","Mass":"297.89","Retention Time":"5.773857","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(654.7917, 1676.07)(296.8816, 2509.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 O3 S4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H10 N7 O3","Annotations":"[ C11 H10 N7 O3, overall=39.65, db=0.00, mfg=79.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H10 N7 O3","Ionization mode":"-","Mass":"288.0846","Retention Time":"6.0530005","Score":"39.65","KEGG ID":"","MS1 Composite Spectrum":"(635.1781, 789.2)(287.0767, 10848.78)(288.0802, 2085.37)(347.102, 2732.48)(348.1069, 843.1)(349.108, 1634.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N7 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H24 Cl N4 O5 S5","Annotations":"[ C11 H24 Cl N4 O5 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H24 Cl N4 O5 S5","Ionization mode":"-","Mass":"487.0075","Retention Time":"1.4275714","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(486.0028, 4779.88)(487.0141, 3161.41)(487.9997, 1651.1)(532.0021, 893.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H24 Cl N4 O5 S5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H3 N2 O6 S3","Annotations":"[ C12 H3 N2 O6 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H3 N2 O6 S3","Ionization mode":"-","Mass":"366.9181","Retention Time":"0.94028574","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(401.8847, 756.78)(365.911, 3939.07)(366.9238, 1249.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H3 N2 O6 S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H28 O4 S","Annotations":"[ C13 H28 O4 S, overall=49.56, db=0.00, mfg=99.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H28 O4 S","Ionization mode":"-","Mass":"280.1709","Retention Time":"0.82885706","Score":"49.56","KEGG ID":"","MS1 Composite Spectrum":"(279.1637, 19857.89)(280.1668, 3030.19)(281.1611, 1361.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H28 O4 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H N S2","Annotations":"[ C14 H N S2, overall=31.57, db=0.00, mfg=63.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H N S2","Ionization mode":"-","Mass":"246.9551","Retention Time":"6.068572","Score":"31.57","KEGG ID":"","MS1 Composite Spectrum":"(245.9478, 11148.46)(246.953, 3230.47)(247.9508, 782.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H N S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H N O5 -2.8065715","Annotations":"[ C15 H N O5, overall=38.12, db=0.00, mfg=76.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H N O5 -2.8065715","Ionization mode":"-","Mass":"274.9866","Retention Time":"2.8065715","Score":"38.12","KEGG ID":"","MS1 Composite Spectrum":"(309.9556, 960.08)(273.9788, 4904.08)(274.9808, 1101.4)(334.0005, 3175.52)(335.0038, 783.61)(319.9853, 6052.06)(321.0001, 2224.42)(321.976, 765.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H N O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H14 N9","Annotations":"[ C15 H14 N9, overall=42.91, db=0.00, mfg=85.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H14 N9","Ionization mode":"-","Mass":"320.1371","Retention Time":"2.2682858","Score":"42.91","KEGG ID":"","MS1 Composite Spectrum":"(355.1065, 7131.37)(356.1104, 1540.91)(357.1081, 2921.8)(685.2689, 632.7)(319.1299, 3898.7)(320.133, 798.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H14 N9","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H26 O5 -1.3727143","Annotations":"[ C15 H26 O5, overall=42.76, db=0.00, mfg=85.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H26 O5 -1.3727143","Ionization mode":"-","Mass":"286.178","Retention Time":"1.3727143","Score":"42.76","KEGG ID":"","MS1 Composite Spectrum":"(321.1461, 1224.2)(285.1709, 15953.31)(286.1746, 2812.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H4 Cl2 N5 O13","Annotations":"[ C15 H4 Cl2 N5 O13, overall=35.52, db=0.00, mfg=71.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H4 Cl2 N5 O13","Ionization mode":"-","Mass":"531.9159","Retention Time":"1.4274286","Score":"35.52","KEGG ID":"","MS1 Composite Spectrum":"(530.9091, 19003.78)(531.9105, 4732.85)(532.9086, 19691.37)(533.9227, 5988.07)(576.915, 1039.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H4 Cl2 N5 O13","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H4 N2 O S3","Annotations":"[ C15 H4 N2 O S3, overall=35.60, db=0.00, mfg=71.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H4 N2 O S3","Ionization mode":"-","Mass":"323.9482","Retention Time":"7.2854285","Score":"35.6","KEGG ID":"","MS1 Composite Spectrum":"(322.9409, 7722.14)(323.9419, 2512.57)(324.9392, 2682.14)(325.9397, 432.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H4 N2 O S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H7 N S4","Annotations":"[ C15 H7 N S4, overall=44.83, db=0.00, mfg=89.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H7 N S4","Ionization mode":"-","Mass":"328.9453","Retention Time":"3.0882857","Score":"44.83","KEGG ID":"","MS1 Composite Spectrum":"(327.9386, 6632.95)(328.9413, 1738.08)(329.9347, 1279.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H7 N S4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H17 Cl N5 O11 S5","Annotations":"[ C16 H17 Cl N5 O11 S5, overall=38.35, db=0.00, mfg=76.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H17 Cl N5 O11 S5","Ionization mode":"-","Mass":"649.9212","Retention Time":"0.8095714","Score":"38.35","KEGG ID":"","MS1 Composite Spectrum":"(648.9139, 5257.63)(649.9163, 1877.83)(650.9117, 3781.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 Cl N5 O11 S5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H N O8 S","Annotations":"[ C17 H N O8 S, overall=45.14, db=0.00, mfg=90.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H N O8 S","Ionization mode":"-","Mass":"378.9422","Retention Time":"1.4348572","Score":"45.14","KEGG ID":"","MS1 Composite Spectrum":"(377.9351, 5906.0)(378.9369, 1284.19)(379.9361, 810.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H N O8 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H2 N2 S3","Annotations":"[ C17 H2 N2 S3, overall=39.44, db=0.00, mfg=78.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 N2 S3","Ionization mode":"-","Mass":"329.9374","Retention Time":"0.849","Score":"39.44","KEGG ID":"","MS1 Composite Spectrum":"(328.9301, 5001.22)(329.9319, 1572.45)(330.9252, 807.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 N2 S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H40 N12 O3","Annotations":"[ C17 H40 N12 O3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H40 N12 O3","Ionization mode":"-","Mass":"460.3322","Retention Time":"1.0784285","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(459.326, 2308.85)(460.3292, 1319.79)(505.3329, 895.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H40 N12 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H5 N O3 S3","Annotations":"[ C17 H5 N O3 S3, overall=42.98, db=0.00, mfg=85.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H5 N O3 S3","Ionization mode":"-","Mass":"366.9419","Retention Time":"2.7898571","Score":"42.98","KEGG ID":"","MS1 Composite Spectrum":"(365.935, 4527.16)(366.9376, 1230.12)(367.9364, 837.76)(425.9611, 779.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H5 N O3 S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H5 N6 S2","Annotations":"[ C18 H5 N6 S2, overall=35.98, db=0.00, mfg=71.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H5 N6 S2","Ionization mode":"-","Mass":"369.0019","Retention Time":"1.6405715","Score":"35.98","KEGG ID":"","MS1 Composite Spectrum":"(403.9662, 1210.54)(367.995, 3769.59)(368.9953, 1167.19)(369.9947, 993.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H5 N6 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H3 N2 O6","Annotations":"[ C20 H3 N2 O6, overall=31.18, db=0.00, mfg=62.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H3 N2 O6","Ionization mode":"-","Mass":"366.9988","Retention Time":"1.1921428","Score":"31.18","KEGG ID":"","MS1 Composite Spectrum":"(365.9915, 4646.94)(366.9947, 1866.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H3 N2 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H6 N O S3","Annotations":"[ C21 H6 N O S3, overall=37.82, db=0.00, mfg=75.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H6 N O S3","Ionization mode":"-","Mass":"383.9626","Retention Time":"2.9202857","Score":"37.82","KEGG ID":"","MS1 Composite Spectrum":"(382.9553, 5518.26)(383.957, 1935.57)(384.9557, 865.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H6 N O S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H16 N8 O8 S2","Annotations":"[ C22 H16 N8 O8 S2, overall=49.53, db=0.00, mfg=99.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H16 N8 O8 S2","Ionization mode":"-","Mass":"584.053","Retention Time":"1.4771429","Score":"49.53","KEGG ID":"","MS1 Composite Spectrum":"(583.0457, 25502.01)(584.0482, 7324.49)(585.0463, 3452.69)(586.0471, 746.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H16 N8 O8 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H42 N3 O17","Annotations":"[ C22 H42 N3 O17, overall=48.51, db=0.00, mfg=97.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H42 N3 O17","Ionization mode":"-","Mass":"620.2522","Retention Time":"6.0561423","Score":"48.51","KEGG ID":"","MS1 Composite Spectrum":"(655.2213, 2631.76)(656.2246, 827.8)(657.2205, 1036.48)(619.2444, 8891.36)(620.2481, 2509.51)(621.2498, 1090.8)(665.25, 28723.31)(666.2533, 8462.69)(667.2549, 2952.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H42 N3 O17","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H40 O2 S","Annotations":"[ C28 H40 O2 S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H40 O2 S","Ionization mode":"-","Mass":"440.2768","Retention Time":"1.470857","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(439.2694, 2298.34)(440.273, 1347.58)(499.2888, 583.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O2 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H22 Cl N4 O29 S -2.3395715","Annotations":"[ C29 H22 Cl N4 O29 S, overall=40.01, db=0.00, mfg=80.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H22 Cl N4 O29 S -2.3395715","Ionization mode":"-","Mass":"956.9792","Retention Time":"2.3395715","Score":"40.01","KEGG ID":"","MS1 Composite Spectrum":"(955.9715, 8978.32)(956.974, 1551.59)(957.9703, 3837.93)(958.9718, 810.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H22 Cl N4 O29 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H9 Cl2 N8 S5","Annotations":"[ C29 H9 Cl2 N8 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H9 Cl2 N8 S5","Ionization mode":"-","Mass":"698.8919","Retention Time":"5.699857","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(697.8858, 1663.03)(1432.7535, 1715.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H9 Cl2 N8 S5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 Cl O -2.377","Annotations":"[ C3 H2 Cl O, overall=23.55, db=0.00, mfg=47.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 Cl O -2.377","Ionization mode":"-","Mass":"88.9801","Retention Time":"2.377","Score":"23.55","KEGG ID":"","MS1 Composite Spectrum":"(176.9533, 1680.15)(123.9491, 4681.7)(87.9725, 10355.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 Cl O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H59 N8 S","Annotations":"[ C31 H59 N8 S, overall=48.22, db=0.00, mfg=96.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H59 N8 S","Ionization mode":"-","Mass":"575.4579","Retention Time":"1.036857","Score":"48.22","KEGG ID":"","MS1 Composite Spectrum":"(574.4506, 10570.13)(575.4543, 4309.15)(576.4532, 1259.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H59 N8 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H51 N O13","Annotations":"[ C32 H51 N O13, overall=49.28, db=0.00, mfg=98.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H51 N O13","Ionization mode":"-","Mass":"657.3369","Retention Time":"1.4857143","Score":"49.28","KEGG ID":"","MS1 Composite Spectrum":"(656.3296, 14644.47)(657.3319, 5378.6)(658.3352, 1436.66)(659.3421, 325.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H51 N O13","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H27 N O14","Annotations":"[ C34 H27 N O14, overall=35.68, db=0.00, mfg=71.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H27 N O14","Ionization mode":"-","Mass":"673.1452","Retention Time":"1.1662858","Score":"35.68","KEGG ID":"","MS1 Composite Spectrum":"(672.1359, 3867.92)(673.1401, 1227.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H27 N O14","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H10 Cl N2 O5 S5","Annotations":"[ C35 H10 Cl N2 O5 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H10 Cl N2 O5 S5","Ionization mode":"-","Mass":"732.8864","Retention Time":"5.692571","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(731.8809, 1609.6)(1500.7358, 1682.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H10 Cl N2 O5 S5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H69 N O6 S","Annotations":"[ C35 H69 N O6 S, overall=45.67, db=0.00, mfg=91.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H69 N O6 S","Ionization mode":"-","Mass":"631.4835","Retention Time":"1.0228571","Score":"45.67","KEGG ID":"","MS1 Composite Spectrum":"(630.4766, 5040.68)(631.4807, 1665.68)(632.4789, 770.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H69 N O6 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H41 S4","Annotations":"[ C36 H41 S4, overall=39.55, db=0.00, mfg=79.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H41 S4","Ionization mode":"-","Mass":"601.2108","Retention Time":"1.3571428","Score":"39.55","KEGG ID":"","MS1 Composite Spectrum":"(600.2024, 2564.61)(601.2044, 1000.5)(602.2057, 825.17)(646.2088, 810.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H41 S4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H35 O S4","Annotations":"[ C38 H35 O S4, overall=38.38, db=0.00, mfg=76.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H35 O S4","Ionization mode":"-","Mass":"635.158","Retention Time":"1.0651429","Score":"38.38","KEGG ID":"","MS1 Composite Spectrum":"(634.1509, 2539.04)(635.1531, 1465.52)(636.1509, 1061.12)(680.1558, 807.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H35 O S4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H27 N5 S2","Annotations":"[ C40 H27 N5 S2, overall=46.34, db=0.00, mfg=92.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H27 N5 S2","Ionization mode":"-","Mass":"641.1716","Retention Time":"0.8892857","Score":"46.34","KEGG ID":"","MS1 Composite Spectrum":"(640.1643, 5273.31)(641.1661, 2246.93)(642.1669, 1002.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H27 N5 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H28 S2","Annotations":"[ C41 H28 S2, overall=38.96, db=0.00, mfg=77.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H28 S2","Ionization mode":"-","Mass":"584.1615","Retention Time":"1.1085714","Score":"38.96","KEGG ID":"","MS1 Composite Spectrum":"(583.1542, 3104.51)(584.1575, 1751.95)(585.1652, 726.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H28 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H58 N8 O2 S","Annotations":"[ C47 H58 N8 O2 S, overall=45.57, db=0.00, mfg=91.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H58 N8 O2 S","Ionization mode":"-","Mass":"798.4409","Retention Time":"1.0557144","Score":"45.57","KEGG ID":"","MS1 Composite Spectrum":"(797.4336, 3632.18)(798.4358, 2042.16)(799.4354, 929.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H58 N8 O2 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H10 O6 S","Annotations":"[ C5 H10 O6 S, overall=49.42, db=0.00, mfg=98.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H10 O6 S","Ionization mode":"-","Mass":"198.0201","Retention Time":"1.3974285","Score":"49.42","KEGG ID":"","MS1 Composite Spectrum":"(197.0128, 19640.5)(198.0158, 1571.78)(199.0106, 1219.46)(243.0183, 78470.21)(244.0216, 6427.8)(245.0173, 4011.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O6 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H12 N2 O5 S2","Annotations":"[ C5 H12 N2 O5 S2, overall=44.79, db=0.00, mfg=89.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H12 N2 O5 S2","Ionization mode":"-","Mass":"244.0182","Retention Time":"1.1892856","Score":"44.79","KEGG ID":"","MS1 Composite Spectrum":"(487.0356, 1292.36)(278.9851, 1603.61)(243.0111, 86025.98)(244.014, 7038.38)(245.0117, 4639.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N2 O5 S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H27 S","Annotations":"[ C50 H27 S, overall=45.45, db=0.00, mfg=90.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H27 S","Ionization mode":"-","Mass":"659.182","Retention Time":"1.1434286","Score":"45.45","KEGG ID":"","MS1 Composite Spectrum":"(658.1748, 4048.28)(659.1775, 2106.28)(660.1772, 814.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H27 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H13 Cl2 N","Annotations":"[ C6 H13 Cl2 N, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H13 Cl2 N","Ionization mode":"-","Mass":"169.0408","Retention Time":"3.742286","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(168.0333, 6672.13)(228.0564, 1388.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 Cl2 N","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H7 Cl N5 O","Annotations":"[ C7 H7 Cl N5 O, overall=38.03, db=0.00, mfg=76.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H7 Cl N5 O","Ionization mode":"-","Mass":"212.0357","Retention Time":"1.5774286","Score":"38.03","KEGG ID":"","MS1 Composite Spectrum":"(211.0284, 8750.08)(212.0323, 1007.1)(213.0157, 2421.06)(214.0189, 632.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Cl N5 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H17 N O6 S","Annotations":"[ C8 H17 N O6 S, overall=49.46, db=0.00, mfg=98.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H17 N O6 S","Ionization mode":"-","Mass":"255.0777","Retention Time":"2.832","Score":"49.46","KEGG ID":"","MS1 Composite Spectrum":"(555.1561, 1374.12)(254.0703, 68840.39)(255.0736, 6611.9)(256.0696, 3409.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O6 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 O7 S3 -7.703715","Annotations":"[ C9 H2 O7 S3, overall=36.80, db=0.00, mfg=73.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 O7 S3 -7.703715","Ionization mode":"-","Mass":"317.8976","Retention Time":"7.703715","Score":"36.8","KEGG ID":"","MS1 Composite Spectrum":"(316.8904, 6502.08)(317.8905, 1309.79)(318.8884, 733.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 O7 S3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H4 S4","Annotations":"[ C9 H4 S4, overall=32.96, db=0.00, mfg=65.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H4 S4","Ionization mode":"-","Mass":"239.9203","Retention Time":"7.640286","Score":"32.96","KEGG ID":"","MS1 Composite Spectrum":"(238.9129, 7126.88)(239.9131, 1604.76)(240.9148, 1594.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 S4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Canthiumine","Annotations":"Canthiumine [ C33 H36 N4 O4, overall=64.59, db=64.59, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ]","CAS Number":"26195-90-4","ChEBI ID":"","Compound Name":"Canthiumine","Ionization mode":"-","Mass":"552.2755","Retention Time":"1.016","Score":"64.59","KEGG ID":"C10000","MS1 Composite Spectrum":"(551.2689, 5751.66)(552.2714, 1661.51)(553.2773, 1015.61)(597.273, 2783.64)(598.2745, 998.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 N4 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Chaksine","Annotations":"Chaksine [ C22 H38 N6 O4, overall=77.09, db=77.09, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ]","CAS Number":"486-53-3","ChEBI ID":"","Compound Name":"Chaksine","Ionization mode":"-","Mass":"450.2946","Retention Time":"1.3725713","Score":"77.09","KEGG ID":"C09940","MS1 Composite Spectrum":"(449.2874, 5003.91)(450.2918, 1524.69)(509.3106, 2135.38)(510.3133, 1043.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 N6 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorfenvinphos","Annotations":"Chlorfenvinphos [ C12 H14 Cl3 O4 P, overall=58.64, db=58.64, CAS ID=470-90-6, KEGG ID=C18654, METLIN ID=72440 ]","CAS Number":"470-90-6","ChEBI ID":"","Compound Name":"Chlorfenvinphos","Ionization mode":"-","Mass":"403.9741","Retention Time":"1.5057143","Score":"58.64","KEGG ID":"C18654","MS1 Composite Spectrum":"(402.9668, 22656.78)(403.9674, 6624.04)(404.9664, 2674.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 Cl3 O4 P","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Cortancyl -1.0347143","Annotations":"Cortancyl [ C23 H28 O6, overall=43.09, db=43.09, CAS ID=125-10-0, KEGG ID=C14668, METLIN ID=70246 ]","CAS Number":"125-10-0","ChEBI ID":"","Compound Name":"Cortancyl -1.0347143","Ionization mode":"-","Mass":"400.1912","Retention Time":"1.0347143","Score":"43.09","KEGG ID":"C14668","MS1 Composite Spectrum":"(399.1839, 8240.19)(400.1874, 1924.98)(401.1954, 1819.62)(445.1909, 2477.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyl fluvoxamine -2.155143","Annotations":"Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=62.48, db=62.48, CAS ID=192876-02-1, METLIN ID=85030 ]","CAS Number":"192876-02-1","ChEBI ID":"","Compound Name":"Desmethyl fluvoxamine -2.155143","Ionization mode":"-","Mass":"304.1422","Retention Time":"2.155143","Score":"62.48","KEGG ID":"","MS1 Composite Spectrum":"(653.2804, 1143.83)(654.2777, 710.24)(655.2747, 811.41)(303.1348, 18911.34)(304.1379, 4391.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 F3 N2 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Dicamba","Annotations":"Dicamba [ C8 H6 Cl2 O3, overall=50.01, db=50.01, CAS ID=1918-00-9, KEGG ID=C18597, METLIN ID=44584 ]","CAS Number":"1918-00-9","ChEBI ID":"","Compound Name":"Dicamba","Ionization mode":"-","Mass":"219.9685","Retention Time":"0.9154286","Score":"50.01","KEGG ID":"C18597","MS1 Composite Spectrum":"(218.962, 4898.9)(219.9628, 1601.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 Cl2 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 -2.7732854","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=76.89, db=76.89, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 -2.7732854","Ionization mode":"-","Mass":"324.1688","Retention Time":"2.7732854","Score":"76.89","KEGG ID":"","MS1 Composite Spectrum":"(359.1375, 4442.46)(360.1406, 887.31)(361.1361, 1487.6)(323.1617, 5541.26)(324.165, 1366.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"D-Urobilinogen -2.1362858","Annotations":"D-Urobilinogen [ C33 H42 N4 O6, overall=84.43, db=84.43, CAS ID=17208-65-0, KEGG ID=C05791, METLIN ID=7021, HMP ID=HMDB04158 ]","CAS Number":"17208-65-0","ChEBI ID":"","Compound Name":"D-Urobilinogen -2.1362858","Ionization mode":"-","Mass":"590.3103","Retention Time":"2.1362858","Score":"84.43","KEGG ID":"C05791","MS1 Composite Spectrum":"(589.3028, 7562.95)(590.307, 3028.22)(591.3163, 1068.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"7","HMP ID":"HMDB04158","LMP ID":""},{"Metabolite":"Fampridine","Annotations":"Fampridine [ C5 H6 N2, overall=85.84, db=85.84, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ]","CAS Number":"504-24-5","ChEBI ID":"","Compound Name":"Fampridine","Ionization mode":"-","Mass":"94.0532","Retention Time":"2.6942859","Score":"85.84","KEGG ID":"C13728","MS1 Composite Spectrum":"(93.0459, 18491.86)(94.0484, 1593.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Fludrocortisone acetate","Annotations":"Fludrocortisone acetate [ C23 H31 F O6, overall=75.63, db=75.63, Lipid ID=LMST02030122, CAS ID=514-36-3, KEGG ID=C08186, METLIN ID=4029 ]","CAS Number":"514-36-3","ChEBI ID":"","Compound Name":"Fludrocortisone acetate","Ionization mode":"-","Mass":"468.2175","Retention Time":"0.9365714","Score":"75.63","KEGG ID":"C08186","MS1 Composite Spectrum":"(467.2098, 7963.53)(468.2127, 2383.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 F O6","Frequency":"7","HMP ID":"","LMP ID":"LMST02030122"},{"Metabolite":"Gly Tyr Asn","Annotations":"Gly Tyr Asn [ C15 H20 N4 O6, overall=14.66, db=14.66, METLIN ID=23524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Tyr Asn","Ionization mode":"-","Mass":"352.1412","Retention Time":"2.0845714","Score":"14.66","KEGG ID":"","MS1 Composite Spectrum":"(387.1107, 2052.77)(388.1145, 791.78)(389.1112, 767.07)(351.1341, 2413.24)(352.1391, 723.86)(353.1271, 3231.1)(354.1281, 850.24)(355.1224, 1398.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N4 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Gly-Ser-OH","Annotations":"Gly-Ser-OH [ C10 H10 N2 O7, overall=83.46, db=83.46, METLIN ID=65145 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly-Ser-OH","Ionization mode":"-","Mass":"270.0486","Retention Time":"1.6022856","Score":"83.46","KEGG ID":"","MS1 Composite Spectrum":"(269.0419, 6993.66)(270.0444, 1009.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 N2 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"I-Urobilin","Annotations":"I-Urobilin [ C33 H42 N4 O6, overall=76.20, db=76.20, 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":"590.3107","Retention Time":"2.2288573","Score":"76.2","KEGG ID":"C05794","MS1 Composite Spectrum":"(625.2738, 552.02)(589.3034, 4284.15)(590.3069, 1471.54)(591.321, 633.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 N4 O6","Frequency":"7","HMP ID":"HMDB04160","LMP ID":""},{"Metabolite":"Kni 102 -1.4572856","Annotations":"Kni 102 [ C31 H41 N5 O7, overall=58.32, db=58.32, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ]","CAS Number":"139694-65-8","ChEBI ID":"","Compound Name":"Kni 102 -1.4572856","Ionization mode":"-","Mass":"655.3207","Retention Time":"1.4572856","Score":"58.32","KEGG ID":"C15654","MS1 Composite Spectrum":"(654.3136, 10012.88)(655.3165, 4008.25)(656.329, 3918.46)(657.332, 1178.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H41 N5 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Laurencione diacetate","Annotations":"Laurencione diacetate [ C9 H12 O5, overall=92.72, db=92.72, METLIN ID=65391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Laurencione diacetate","Ionization mode":"-","Mass":"200.0688","Retention Time":"2.2668571","Score":"92.72","KEGG ID":"","MS1 Composite Spectrum":"(199.0615, 16552.88)(200.0653, 2240.52)(201.0659, 828.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Phe Gln","Annotations":"Lys Phe Gln [ C20 H31 N5 O5, overall=41.85, db=41.85, METLIN ID=22733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Phe Gln","Ionization mode":"-","Mass":"421.2358","Retention Time":"1.2694285","Score":"41.85","KEGG ID":"","MS1 Composite Spectrum":"(456.2026, 3104.58)(457.2075, 1009.65)(458.2038, 1184.23)(420.2293, 4440.96)(421.2309, 1594.16)(466.2337, 2009.94)(467.2378, 802.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N5 O5","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Mannosyl-1beta-phosphomycoketide C34","Annotations":"Mannosyl-1beta-phosphomycoketide C34 [ C40 H81 O9 P, overall=38.85, db=38.85, Lipid ID=LMPK01000061, METLIN ID=82404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mannosyl-1beta-phosphomycoketide C34","Ionization mode":"-","Mass":"782.5689","Retention Time":"1.2547143","Score":"38.85","KEGG ID":"","MS1 Composite Spectrum":"(781.5615, 2938.28)(782.5633, 1277.58)(783.5767, 3279.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H81 O9 P","Frequency":"7","HMP ID":"","LMP ID":"LMPK01000061"},{"Metabolite":"Mequitazine -3.583143","Annotations":"Mequitazine [ C20 H22 N2 S, overall=62.55, db=62.55, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ]","CAS Number":"29216-28-2","ChEBI ID":"","Compound Name":"Mequitazine -3.583143","Ionization mode":"-","Mass":"322.1527","Retention Time":"3.583143","Score":"62.55","KEGG ID":"C12755","MS1 Composite Spectrum":"(357.1229, 4507.09)(358.1258, 1214.38)(359.1202, 1578.47)(321.1453, 10936.66)(322.1482, 2169.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Miconazole","Annotations":"Miconazole [ C18 H14 Cl4 N2 O, overall=68.85, db=68.85, CAS ID=22916-47-8, KEGG ID=C07223, METLIN ID=1283 ]","CAS Number":"22916-47-8","ChEBI ID":"","Compound Name":"Miconazole","Ionization mode":"-","Mass":"413.9888","Retention Time":"1.2148572","Score":"68.85","KEGG ID":"C07223","MS1 Composite Spectrum":"(412.9796, 25721.83)(413.983, 3865.26)(414.9757, 3539.65)(415.9868, 587.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 Cl4 N2 O","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol","Annotations":"MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol [ C27 H42 O5, overall=61.48, db=61.48, Lipid ID=LMST03020193, METLIN ID=42131 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol","Ionization mode":"-","Mass":"492.3073","Retention Time":"1.3417143","Score":"61.48","KEGG ID":"","MS1 Composite Spectrum":"(491.3003, 2932.7)(492.3043, 1367.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 O5","Frequency":"7","HMP ID":"","LMP ID":"LMST03020193"},{"Metabolite":"Mirasan","Annotations":"Mirasan [ C13 H21 Cl N2, overall=27.99, db=27.99, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ]","CAS Number":"2519-75-7","ChEBI ID":"","Compound Name":"Mirasan","Ionization mode":"-","Mass":"240.1362","Retention Time":"1.4954287","Score":"27.99","KEGG ID":"C11716","MS1 Composite Spectrum":"(479.2618, 812.07)(239.1286, 4845.35)(240.1315, 863.38)(285.1304, 647.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 Cl N2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269 -1.2697144","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=74.16, db=74.16, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 -1.2697144","Ionization mode":"-","Mass":"419.2202","Retention Time":"1.2697144","Score":"74.16","KEGG ID":"","MS1 Composite Spectrum":"(454.1888, 2251.13)(455.1945, 805.11)(456.2008, 1486.12)(418.2132, 4357.39)(419.2164, 1555.42)(464.2179, 2657.93)(465.2223, 1148.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Myristic Acid Alkyne -1.2988571","Annotations":"Myristic Acid Alkyne [ C14 H24 O2, overall=47.52, db=47.52, CAS ID=82909-47-5, METLIN ID=35248 ]","CAS Number":"82909-47-5","ChEBI ID":"","Compound Name":"Myristic Acid Alkyne -1.2988571","Ionization mode":"-","Mass":"224.1773","Retention Time":"1.2988571","Score":"47.52","KEGG ID":"","MS1 Composite Spectrum":"(223.1705, 2576.0)(283.1905, 2002.48)(269.1749, 1354.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"NPC","Annotations":"NPC [ C28 H30 N4 O6, overall=54.65, db=54.65, KEGG ID=C16543, METLIN ID=71231 ]","CAS Number":"","ChEBI ID":"","Compound Name":"NPC","Ionization mode":"-","Mass":"578.2421","Retention Time":"5.697","Score":"54.65","KEGG ID":"C16543","MS1 Composite Spectrum":"(577.2348, 4308.69)(578.2387, 1142.15)(579.2398, 624.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H30 N4 O6","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine","Annotations":"Olanzapine [ C17 H20 N4 S, overall=70.78, db=70.78, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine","Ionization mode":"-","Mass":"312.1422","Retention Time":"3.5584285","Score":"70.78","KEGG ID":"C07322","MS1 Composite Spectrum":"(347.111, 4941.83)(348.1175, 719.91)(349.1086, 1723.39)(311.135, 5736.75)(312.1375, 1006.87)(357.1396, 4473.59)(358.1407, 1060.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"7","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Postin","Annotations":"Postin [ C22 H40 N8 O5, overall=69.89, db=69.89, CAS ID=103745-46-6, METLIN ID=58307, HMP ID=HMDB05772 ]","CAS Number":"103745-46-6","ChEBI ID":"","Compound Name":"Postin","Ionization mode":"-","Mass":"556.3322","Retention Time":"1.2057142","Score":"69.89","KEGG ID":"","MS1 Composite Spectrum":"(555.3249, 5594.12)(556.3297, 2030.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H40 N8 O5","Frequency":"7","HMP ID":"HMDB05772","LMP ID":""},{"Metabolite":"Ser-Ala-OH","Annotations":"Ser-Ala-OH [ C12 H14 N2 O7, overall=64.24, db=64.24, METLIN ID=64983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ala-OH","Ionization mode":"-","Mass":"344.0871","Retention Time":"2.1237142","Score":"64.24","KEGG ID":"","MS1 Composite Spectrum":"(343.0798, 5000.03)(344.0833, 1177.97)(345.0808, 1962.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O7","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Soraphen O","Annotations":"Soraphen O [ C18 H28 O4, overall=61.74, db=61.74, KEGG ID=C15818, METLIN ID=71101 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Soraphen O","Ionization mode":"-","Mass":"308.2019","Retention Time":"0.8215714","Score":"61.74","KEGG ID":"C15818","MS1 Composite Spectrum":"(307.1946, 11804.4)(308.198, 2249.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O4","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Succinic anhydride","Annotations":"Succinic anhydride [ C4 H4 O3, overall=44.12, db=44.12, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ]","CAS Number":"108-30-5","ChEBI ID":"","Compound Name":"Succinic anhydride","Ionization mode":"-","Mass":"100.0166","Retention Time":"5.693714","Score":"44.12","KEGG ID":"C19524","MS1 Composite Spectrum":"(199.0223, 1000.78)(99.0096, 4039.94)(100.0186, 577.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O3","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfuric acid","Annotations":"Sulfuric acid [ H2 O4 S, overall=77.68, db=77.68, CAS ID=7664-93-9, KEGG ID=C00059, METLIN ID=3235 ]","CAS Number":"7664-93-9","ChEBI ID":"","Compound Name":"Sulfuric acid","Ionization mode":"-","Mass":"97.9673","Retention Time":"7.6512856","Score":"77.68","KEGG ID":"C00059","MS1 Composite Spectrum":"(96.9601, 43408.53)(97.9597, 725.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"H2 O4 S","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Thioridazine 5-sulfoxide","Annotations":"Thioridazine 5-sulfoxide [ C21 H26 N2 O S2, overall=66.86, db=66.86, CAS ID=7776-05-8, METLIN ID=2836 ]","CAS Number":"5/8/7776","ChEBI ID":"","Compound Name":"Thioridazine 5-sulfoxide","Ionization mode":"-","Mass":"386.1469","Retention Time":"2.4094284","Score":"66.86","KEGG ID":"","MS1 Composite Spectrum":"(385.1401, 2989.3)(386.1435, 949.87)(387.142, 1251.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 N2 O S2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Transfluthrin -1.529857","Annotations":"Transfluthrin [ C15 H12 Cl2 F4 O2, overall=52.52, db=52.52, CAS ID=118712-89-3, KEGG ID=C13410, METLIN ID=69569 ]","CAS Number":"118712-89-3","ChEBI ID":"","Compound Name":"Transfluthrin -1.529857","Ionization mode":"-","Mass":"430.0353","Retention Time":"1.529857","Score":"52.52","KEGG ID":"C13410","MS1 Composite Spectrum":"(429.0281, 4672.19)(430.032, 1603.9)(431.0121, 616.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 Cl2 F4 O2","Frequency":"7","HMP ID":"","LMP ID":""},{"Metabolite":"Undecanedioic acid","Annotations":"Undecanedioic acid [ C11 H20 O4, overall=84.56, db=84.56, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ]","CAS Number":"1852-04-6","ChEBI ID":"","Compound Name":"Undecanedioic acid","Ionization mode":"-","Mass":"216.1359","Retention Time":"1.2061428","Score":"84.56","KEGG ID":"","MS1 Composite Spectrum":"(215.1286, 9867.78)(216.1316, 1438.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O4","Frequency":"7","HMP ID":"HMDB00888","LMP ID":"LMFA01170007"},{"Metabolite":"Xanthosine -2.3908572","Annotations":"Xanthosine [ C10 H12 N4 O6, overall=72.24, db=72.24, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ]","CAS Number":"146-80-5","ChEBI ID":"","Compound Name":"Xanthosine -2.3908572","Ionization mode":"-","Mass":"284.0759","Retention Time":"2.3908572","Score":"72.24","KEGG ID":"C01762","MS1 Composite Spectrum":"(319.0456, 1766.27)(283.0685, 5982.57)(284.0729, 1173.67)(285.0738, 858.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O6","Frequency":"7","HMP ID":"HMDB00299","LMP ID":""},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol","Annotations":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=54.06, db=54.06, KEGG ID=C04166, METLIN ID=66125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol","Ionization mode":"-","Mass":"224.1406","Retention Time":"1.1253333","Score":"54.06","KEGG ID":"C04166","MS1 Composite Spectrum":"(447.2729, 1331.8)(223.1343, 2436.89)(224.1347, 750.48)(269.1375, 928.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-ACPA","Annotations":"(S)-ACPA [ C8 H10 N2 O5, overall=61.80, db=61.80, KEGG ID=C13673, METLIN ID=69626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ACPA","Ionization mode":"-","Mass":"274.082","Retention Time":"2.2898333","Score":"61.8","KEGG ID":"C13673","MS1 Composite Spectrum":"(273.0745, 29055.7)(274.078, 3348.58)(275.0721, 9080.29)(276.0758, 1116.84)(277.0756, 216.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(ѩ8-gingerol -1.3866667","Annotations":"(ѩ8-gingerol [ C19 H30 O4, overall=73.78, db=73.78, CAS ID=77398-92-6, METLIN ID=84966 ]","CAS Number":"77398-92-6","ChEBI ID":"","Compound Name":"(ѩ8-gingerol -1.3866667","Ionization mode":"-","Mass":"322.2141","Retention Time":"1.3866667","Score":"73.78","KEGG ID":"","MS1 Composite Spectrum":"(321.2072, 4414.83)(322.2114, 1272.35)(381.2309, 727.44)(367.2111, 3169.36)(368.214, 834.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"10-(beta-Dimethylaminopropionyl)phenothiazine","Annotations":"10-(beta-Dimethylaminopropionyl)phenothiazine [ C17 H18 N2 O S, overall=58.12, db=58.12, 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":"298.1162","Retention Time":"3.1956666","Score":"58.12","KEGG ID":"C17619","MS1 Composite Spectrum":"(333.0852, 1271.44)(297.1089, 4294.47)(298.1121, 1051.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 N2 O S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1053.0209@2.2996666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1053.0209@2.2996666","Ionization mode":"-","Mass":"1053.0209","Retention Time":"2.2996666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1052.0178, 1394.46)(1053.0096, 1038.3)(1054.0157, 1125.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1079.0243@2.2935","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1079.0243@2.2935","Ionization mode":"-","Mass":"1079.0243","Retention Time":"2.2935","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1078.017, 1107.61)(1079.0195, 1258.22)(1080.0186, 579.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1085.4264@1.1121668","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1085.4264@1.1121668","Ionization mode":"-","Mass":"1085.4264","Retention Time":"1.1121668","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1084.4186, 2405.22)(1085.4246, 1494.59)(1086.4261, 922.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1111.1421@5.6901665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1111.1421@5.6901665","Ionization mode":"-","Mass":"1111.1421","Retention Time":"5.6901665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1110.1348, 2611.38)(1111.1383, 929.86)(1156.1292, 1207.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1173.5396@5.7711673","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1173.5396@5.7711673","Ionization mode":"-","Mass":"1173.5396","Retention Time":"5.7711673","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1172.5361, 1192.81)(1173.5443, 789.88)(1174.5378, 861.23)(1175.5646, 258.52)(1218.5364, 547.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1191.2848@1.0063332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1191.2848@1.0063332","Ionization mode":"-","Mass":"1191.2848","Retention Time":"1.0063332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1190.2805, 1779.61)(1191.2794, 1852.49)(1192.2775, 2008.1)(1193.2771, 1499.22)(1194.273, 1277.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1242.7935@5.6889997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1242.7935@5.6889997","Ionization mode":"-","Mass":"1242.7935","Retention Time":"5.6889997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1241.7839, 2556.12)(1242.7812, 1243.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1256.4639@5.695","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1256.4639@5.695","Ionization mode":"-","Mass":"1256.4639","Retention Time":"5.695","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1291.4344, 3234.15)(1292.4353, 860.52)(1255.4531, 1241.95)(1301.4497, 753.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1303.7719@5.671167","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1303.7719@5.671167","Ionization mode":"-","Mass":"1303.7719","Retention Time":"5.671167","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1302.7639, 3451.41)(1303.7671, 897.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1321.0378@2.3151667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1321.0378@2.3151667","Ionization mode":"-","Mass":"1321.0378","Retention Time":"2.3151667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1320.0226, 1177.03)(1321.0234, 818.37)(1322.0247, 950.95)(1380.04, 727.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1329.8368@2.2836666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1329.8368@2.2836666","Ionization mode":"-","Mass":"1329.8368","Retention Time":"2.2836666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1328.8295, 685.93)(1329.8217, 787.46)(1330.8177, 714.93)(1331.8063, 856.81)(1332.8115, 633.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1347.0367@2.2766666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1347.0367@2.2766666","Ionization mode":"-","Mass":"1347.0367","Retention Time":"2.2766666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1346.029, 1546.58)(1347.0294, 1193.16)(1348.0314, 619.02)(1406.0488, 759.17)(1407.0393, 678.47)(1408.0405, 629.64)(1392.0319, 1060.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1347.1128@5.6946664","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1347.1128@5.6946664","Ionization mode":"-","Mass":"1347.1128","Retention Time":"5.6946664","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1382.0835, 2583.57)(1383.0867, 1022.77)(1346.1027, 1127.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1365.0964@5.6906667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1365.0964@5.6906667","Ionization mode":"-","Mass":"1365.0964","Retention Time":"5.6906667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1364.0948, 2044.49)(1365.0916, 815.51)(1410.0869, 1218.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1369.775@5.6918335","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1369.775@5.6918335","Ionization mode":"-","Mass":"1369.775","Retention Time":"5.6918335","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1404.7455, 5903.34)(1405.747, 1885.06)(1368.7635, 521.31)(1369.7452, 659.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1371.0393@2.3346667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1371.0393@2.3346667","Ionization mode":"-","Mass":"1371.0393","Retention Time":"2.3346667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1370.0397, 528.53)(1371.0386, 855.25)(1372.0326, 1341.29)(1373.0312, 1068.08)(1374.034, 525.01)(1416.0344, 1293.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1378.7662@5.698","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1378.7662@5.698","Ionization mode":"-","Mass":"1378.7662","Retention Time":"5.698","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1377.758, 2075.39)(1378.7537, 1422.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1410.2845@2.2501667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1410.2845@2.2501667","Ionization mode":"-","Mass":"1410.2845","Retention Time":"2.2501667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1409.2705, 259.6)(1410.2819, 436.27)(1411.283, 1105.55)(1412.2831, 1017.32)(1413.2764, 968.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1413.7979@2.2254999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1413.7979@2.2254999","Ionization mode":"-","Mass":"1413.7979","Retention Time":"2.2254999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1412.7906, 1266.61)(1413.7928, 1122.36)(1414.7947, 1146.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1414.0457@2.21","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1414.0457@2.21","Ionization mode":"-","Mass":"1414.0457","Retention Time":"2.21","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1413.0385, 1279.58)(1414.033, 1315.51)(1415.0369, 972.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1426.0413@2.2595","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.0413@2.2595","Ionization mode":"-","Mass":"1426.0413","Retention Time":"2.2595","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.034, 1491.82)(1426.0343, 1347.14)(1427.034, 1547.51)(1428.0342, 1252.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1427.0465@2.3488333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1427.0465@2.3488333","Ionization mode":"-","Mass":"1427.0465","Retention Time":"2.3488333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1426.0392, 1509.31)(1427.0349, 1479.98)(1428.0333, 1273.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1428.7491@5.6978335","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1428.7491@5.6978335","Ionization mode":"-","Mass":"1428.7491","Retention Time":"5.6978335","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.742, 1845.34)(1428.7408, 1118.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1438.7289@1.1085001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1438.7289@1.1085001","Ionization mode":"-","Mass":"1438.7289","Retention Time":"1.1085001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1437.722, 5493.02)(1438.7251, 4654.34)(1439.7263, 3076.59)(1440.7269, 1463.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1483.0864@5.6948338","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1483.0864@5.6948338","Ionization mode":"-","Mass":"1483.0864","Retention Time":"5.6948338","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1518.057, 2338.74)(1519.0555, 1114.95)(1482.0754, 860.06)(1483.0872, 754.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1545.7236@5.6966662","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1545.7236@5.6966662","Ionization mode":"-","Mass":"1545.7236","Retention Time":"5.6966662","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1544.7269, 1152.32)(1545.73, 1139.51)(1546.7234, 825.66)(1590.7191, 1641.9)(1591.7169, 1227.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1613.7104@5.6919994","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1613.7104@5.6919994","Ionization mode":"-","Mass":"1613.7104","Retention Time":"5.6919994","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1612.7117, 794.57)(1613.7097, 1569.72)(1614.7109, 916.14)(1658.706, 1399.47)(1659.703, 758.83)(1660.7051, 813.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1641.726@5.6901665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1641.726@5.6901665","Ionization mode":"-","Mass":"1641.726","Retention Time":"5.6901665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1676.6948, 3140.64)(1677.7, 1461.23)(1640.7101, 1122.36)(1686.7012, 871.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene","Annotations":"1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene [ C20 H24 N4 O9 S, overall=58.74, db=58.74, KEGG ID=C14806, METLIN ID=70338 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene","Ionization mode":"-","Mass":"496.1243","Retention Time":"1.6915001","Score":"58.74","KEGG ID":"C14806","MS1 Composite Spectrum":"(495.1173, 5493.57)(496.1196, 1707.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 N4 O9 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.9576664","Annotations":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=55.44, db=55.44, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ]","CAS Number":"12/8/4329","ChEBI ID":"","Compound Name":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.9576664","Ionization mode":"-","Mass":"317.9549","Retention Time":"5.9576664","Score":"55.44","KEGG ID":"C14714","MS1 Composite Spectrum":"(316.9475, 5639.63)(317.951, 712.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 Cl4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"214.8872@7.670334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"214.8872@7.670334","Ionization mode":"-","Mass":"214.8872","Retention Time":"7.670334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(213.8799, 3924.55)(214.8774, 1594.59)(215.8773, 1224.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"214.965@1.6016666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"214.965@1.6016666","Ionization mode":"-","Mass":"214.965","Retention Time":"1.6016666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(249.9341, 2096.81)(250.9331, 856.94)(213.9578, 1800.37)(214.9613, 673.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"222.8513@2.4138334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"222.8513@2.4138334","Ionization mode":"-","Mass":"222.8513","Retention Time":"2.4138334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(257.8194, 6962.6)(258.8231, 661.18)(259.8163, 3750.67)(221.8454, 4280.35)(222.8502, 940.16)(223.848, 1038.63)(267.8509, 845.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"258.8265@2.0998335","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"258.8265@2.0998335","Ionization mode":"-","Mass":"258.8265","Retention Time":"2.0998335","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(257.8193, 10947.41)(258.8215, 1214.0)(259.8171, 3901.41)(303.8234, 938.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide -1.3260001","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=64.40, db=64.40, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide -1.3260001","Ionization mode":"-","Mass":"496.3392","Retention Time":"1.3260001","Score":"64.4","KEGG ID":"C19874","MS1 Composite Spectrum":"(495.3319, 4520.04)(496.3348, 1899.45)(497.3454, 1296.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-tridecanedioic acid","Annotations":"2-methyl-tridecanedioic acid [ C14 H26 O4, overall=81.73, db=81.73, METLIN ID=35972 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-tridecanedioic acid","Ionization mode":"-","Mass":"258.1831","Retention Time":"1.1705","Score":"81.73","KEGG ID":"","MS1 Composite Spectrum":"(257.1758, 7445.4)(258.1786, 1455.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-(1-Carboxyvinyloxy)anthranilate","Annotations":"3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=93.19, db=93.19, KEGG ID=C19686, METLIN ID=73296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(1-Carboxyvinyloxy)anthranilate","Ionization mode":"-","Mass":"223.0481","Retention Time":"2.3515","Score":"93.19","KEGG ID":"C19686","MS1 Composite Spectrum":"(222.0409, 12936.0)(223.0442, 1532.31)(224.0417, 642.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3,3-Dimethyl-butanoic acid","Annotations":"3,3-Dimethyl-butanoic acid [ C6 H12 O2, overall=84.90, db=84.90, 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":"116.0838","Retention Time":"1.4303333","Score":"84.9","KEGG ID":"","MS1 Composite Spectrum":"(231.16, 983.16)(115.0762, 9976.86)(116.0794, 923.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O2","Frequency":"6","HMP ID":"","LMP ID":"LMFA01020079"},{"Metabolite":"3,4-Dimethylbenzoic acid","Annotations":"3,4-Dimethylbenzoic acid [ C9 H10 O2, overall=55.33, db=55.33, CAS ID=619-04-5, METLIN ID=6565, HMP ID=HMDB02237 ]","CAS Number":"619-04-5","ChEBI ID":"","Compound Name":"3,4-Dimethylbenzoic acid","Ionization mode":"-","Mass":"150.0683","Retention Time":"1.1614999","Score":"55.33","KEGG ID":"","MS1 Composite Spectrum":"(299.1288, 919.68)(185.0364, 700.41)(149.0608, 22790.47)(150.0603, 4820.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O2","Frequency":"6","HMP ID":"HMDB02237","LMP ID":""},{"Metabolite":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -2.391167","Annotations":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid [ C27 H46 O6, overall=41.81, db=41.81, Lipid ID=LMST04030210, METLIN ID=84898 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -2.391167","Ionization mode":"-","Mass":"466.3289","Retention Time":"2.391167","Score":"41.81","KEGG ID":"","MS1 Composite Spectrum":"(501.2989, 2267.76)(502.3009, 731.4)(465.3205, 2293.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O6","Frequency":"6","HMP ID":"","LMP ID":"LMST04030210"},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol","Annotations":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=61.82, db=61.82, METLIN ID=53638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol","Ionization mode":"-","Mass":"484.3033","Retention Time":"1.467","Score":"61.82","KEGG ID":"","MS1 Composite Spectrum":"(483.2946, 2832.82)(484.2987, 931.79)(485.3084, 1391.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methyluridine","Annotations":"3-Methyluridine [ C10 H14 N2 O6, overall=36.96, db=36.96, 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":"258.0847","Retention Time":"1.6173334","Score":"36.96","KEGG ID":"","MS1 Composite Spectrum":"(293.0566, 2155.98)(257.0784, 3616.47)(258.078, 778.19)(259.0716, 1064.61)(317.0993, 881.62)(303.082, 1083.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O6","Frequency":"6","HMP ID":"HMDB04813","LMP ID":""},{"Metabolite":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B","Annotations":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B [ C27 H27 N3 O6 S, overall=56.88, db=56.88, CAS ID=219583-05-8, METLIN ID=3060 ]","CAS Number":"219583-05-8","ChEBI ID":"","Compound Name":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B","Ionization mode":"-","Mass":"581.1876","Retention Time":"1.0548333","Score":"56.88","KEGG ID":"","MS1 Composite Spectrum":"(580.1804, 3542.44)(581.1808, 1763.13)(582.1799, 746.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H27 N3 O6 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"456.3237@1.1108333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"456.3237@1.1108333","Ionization mode":"-","Mass":"456.3237","Retention Time":"1.1108333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(455.318, 1871.0)(456.3091, 1197.86)(457.3, 4642.15)(458.3032, 1164.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"5(S),12(R)-DiHETE","Annotations":"5(S),12(R)-DiHETE [ C20 H32 O4, overall=82.36, db=82.36, CAS ID=71652-82-9, METLIN ID=43389 ]","CAS Number":"71652-82-9","ChEBI ID":"","Compound Name":"5(S),12(R)-DiHETE","Ionization mode":"-","Mass":"336.2302","Retention Time":"1.1165","Score":"82.36","KEGG ID":"","MS1 Composite Spectrum":"(335.2229, 3134.8)(336.2268, 777.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone","Annotations":"5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone [ C17 H12 O7, overall=77.71, db=77.71, Lipid ID=LMPK12050368, METLIN ID=47872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone","Ionization mode":"-","Mass":"328.0589","Retention Time":"1.1018333","Score":"77.71","KEGG ID":"","MS1 Composite Spectrum":"(327.0516, 9599.77)(328.0564, 1387.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H12 O7","Frequency":"6","HMP ID":"","LMP ID":"LMPK12050368"},{"Metabolite":"530.2071@1.1135","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"530.2071@1.1135","Ionization mode":"-","Mass":"530.2071","Retention Time":"1.1135","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(529.1998, 2023.29)(530.2003, 1084.14)(531.193, 1582.08)(532.19, 272.38)(533.1836, 590.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"555.9643@1.4261667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"555.9643@1.4261667","Ionization mode":"-","Mass":"555.9643","Retention Time":"1.4261667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(554.957, 2869.37)(555.9529, 1443.14)(556.9508, 4284.26)(557.9524, 1718.64)(558.9478, 4004.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate -1.031","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=65.42, db=65.42, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -1.031","Ionization mode":"-","Mass":"416.1867","Retention Time":"1.031","Score":"65.42","KEGG ID":"","MS1 Composite Spectrum":"(415.179, 5860.47)(416.1834, 1763.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"6","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5-Oxoavermectin ''1b'' aglycone","Annotations":"5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=72.10, db=72.10, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Oxoavermectin ''1b'' aglycone","Ionization mode":"-","Mass":"614.3068","Retention Time":"5.9673333","Score":"72.1","KEGG ID":"C11962","MS1 Composite Spectrum":"(613.2996, 4103.86)(614.3053, 1369.88)(615.3152, 723.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"6-(2-Chloroallylthio)purine","Annotations":"6-(2-Chloroallylthio)purine [ C8 H7 Cl N4 S, overall=44.73, db=44.73, KEGG ID=C15397, METLIN ID=70866 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(2-Chloroallylthio)purine","Ionization mode":"-","Mass":"226.0019","Retention Time":"1.1983333","Score":"44.73","KEGG ID":"C15397","MS1 Composite Spectrum":"(224.9984, 9868.35)(225.9987, 2027.08)(226.9966, 1403.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 Cl N4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"6-(2-Chloroallylthio)purine -5.412","Annotations":"6-(2-Chloroallylthio)purine [ C8 H7 Cl N4 S, overall=56.83, db=56.83, KEGG ID=C15397, METLIN ID=70866 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(2-Chloroallylthio)purine -5.412","Ionization mode":"-","Mass":"272.0114","Retention Time":"5.412","Score":"56.83","KEGG ID":"C15397","MS1 Composite Spectrum":"(543.0133, 969.74)(271.0042, 31099.18)(272.0065, 2180.32)(273.0014, 2914.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 Cl N4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate","Annotations":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=71.33, db=71.33, KEGG ID=C15256, METLIN ID=70733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate","Ionization mode":"-","Mass":"468.2174","Retention Time":"1.0688332","Score":"71.33","KEGG ID":"C15256","MS1 Composite Spectrum":"(467.2101, 4444.52)(468.2128, 1426.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 F O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thiouric acid","Annotations":"6-Thiouric acid [ C5 H4 N4 O2 S, overall=71.60, db=71.60, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ]","CAS Number":"2002-60-0","ChEBI ID":"","Compound Name":"6-Thiouric acid","Ionization mode":"-","Mass":"244.0254","Retention Time":"1.2576666","Score":"71.6","KEGG ID":"C16613","MS1 Composite Spectrum":"(243.018, 30583.86)(244.0262, 5801.41)(245.0189, 2317.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"7-Dehydrologanin tetraacetate","Annotations":"7-Dehydrologanin tetraacetate [ C25 H32 O14, overall=65.39, db=65.39, KEGG ID=C11668, METLIN ID=41178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Dehydrologanin tetraacetate","Ionization mode":"-","Mass":"556.179","Retention Time":"0.9208333","Score":"65.39","KEGG ID":"C11668","MS1 Composite Spectrum":"(555.1723, 6030.79)(556.1781, 2673.61)(557.173, 1474.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 O14","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"8-Demethyllatifolin -2.4451668","Annotations":"8-Demethyllatifolin [ C18 H16 O6, overall=66.86, db=66.86, Lipid ID=LMPK12112685, METLIN ID=51099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Demethyllatifolin -2.4451668","Ionization mode":"-","Mass":"328.0942","Retention Time":"2.4451668","Score":"66.86","KEGG ID":"","MS1 Composite Spectrum":"(327.0871, 5069.88)(328.0919, 1717.0)(329.0889, 803.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O6","Frequency":"6","HMP ID":"","LMP ID":"LMPK12112685"},{"Metabolite":"902.8544@5.701","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"902.8544@5.701","Ionization mode":"-","Mass":"902.8544","Retention Time":"5.701","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(901.8471, 3026.43)(902.83, 2287.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"92.9749@2.1833332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"92.9749@2.1833332","Ionization mode":"-","Mass":"92.9749","Retention Time":"2.1833332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(244.9616, 1177.64)(127.9435, 1896.84)(230.9461, 870.16)(91.9678, 1460.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"958.9765@2.1738331","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"958.9765@2.1738331","Ionization mode":"-","Mass":"958.9765","Retention Time":"2.1738331","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(957.9692, 5939.21)(958.972, 734.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"97.9311@2.4058332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"97.9311@2.4058332","Ionization mode":"-","Mass":"97.9311","Retention Time":"2.4058332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(132.9007, 5381.57)(133.9058, 766.13)(96.9223, 1650.63)(142.926, 3074.38)(143.9314, 1049.58)(144.9245, 2417.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"970.8443@5.67","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"970.8443@5.67","Ionization mode":"-","Mass":"970.8443","Retention Time":"5.67","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(969.8346, 3272.12)(970.8282, 731.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Acamprosate","Annotations":"Acamprosate [ C5 H11 N O4 S, overall=84.57, db=84.57, CAS ID=77337-76-9, METLIN ID=753 ]","CAS Number":"77337-76-9","ChEBI ID":"","Compound Name":"Acamprosate","Ionization mode":"-","Mass":"181.0407","Retention Time":"2.6606667","Score":"84.57","KEGG ID":"","MS1 Composite Spectrum":"(180.0334, 12450.92)(181.0342, 1330.79)(182.0265, 293.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylenedicarboxylate -5.7765","Annotations":"Acetylenedicarboxylate [ C4 H2 O4, overall=53.94, db=53.94, CAS ID=142-45-0, KEGG ID=C03248, METLIN ID=63238 ]","CAS Number":"142-45-0","ChEBI ID":"","Compound Name":"Acetylenedicarboxylate -5.7765","Ionization mode":"-","Mass":"113.993","Retention Time":"5.7765","Score":"53.94","KEGG ID":"C03248","MS1 Composite Spectrum":"(112.9855, 12760.79)(113.9901, 997.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"AK-toxin I","Annotations":"AK-toxin I [ C23 H27 N O6, overall=75.26, db=75.26, CAS ID=85146-09-4, KEGG ID=C16787, METLIN ID=71341 ]","CAS Number":"85146-09-4","ChEBI ID":"","Compound Name":"AK-toxin I","Ionization mode":"-","Mass":"413.1873","Retention Time":"1.499","Score":"75.26","KEGG ID":"C16787","MS1 Composite Spectrum":"(412.1793, 9751.36)(413.1829, 2325.47)(414.1832, 946.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Angolensic Acid, Methyl Ester -1.4619999","Annotations":"Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=76.71, db=76.71, CAS ID=2629-14-3, METLIN ID=43664 ]","CAS Number":"2629-14-3","ChEBI ID":"","Compound Name":"Angolensic Acid, Methyl Ester -1.4619999","Ionization mode":"-","Mass":"516.2354","Retention Time":"1.4619999","Score":"76.71","KEGG ID":"","MS1 Composite Spectrum":"(515.2279, 4309.97)(516.2316, 1359.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=86.10, db=86.10, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl","Ionization mode":"-","Mass":"226.1201","Retention Time":"1.3928334","Score":"86.1","KEGG ID":"C19142","MS1 Composite Spectrum":"(225.113, 7148.85)(226.1169, 1021.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 O4 -2.3086667","Annotations":"[ C10 H4 O4, overall=40.63, db=0.00, mfg=81.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 O4 -2.3086667","Ionization mode":"-","Mass":"188.0112","Retention Time":"2.3086667","Score":"40.63","KEGG ID":"","MS1 Composite Spectrum":"(375.0178, 644.6)(222.9791, 965.76)(187.0039, 2036.75)(247.0279, 871.3)(233.0093, 9771.35)(234.0107, 1286.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H20 O8","Annotations":"[ C11 H20 O8, overall=44.68, db=0.00, mfg=89.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H20 O8","Ionization mode":"-","Mass":"280.1158","Retention Time":"5.685667","Score":"44.68","KEGG ID":"","MS1 Composite Spectrum":"(279.1086, 9558.64)(280.1123, 1844.47)(325.1135, 11899.12)(326.1174, 1745.96)(327.1254, 754.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H Cl2 N O4","Annotations":"[ C13 H Cl2 N O4, overall=42.26, db=0.00, mfg=84.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H Cl2 N O4","Ionization mode":"-","Mass":"304.9283","Retention Time":"2.7691667","Score":"42.26","KEGG ID":"","MS1 Composite Spectrum":"(339.8981, 3357.1)(340.9037, 960.27)(303.921, 6172.32)(304.9253, 863.87)(305.9185, 3399.04)(306.9246, 571.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H Cl2 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H N S3","Annotations":"[ C13 H N S3, overall=41.68, db=0.00, mfg=83.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H N S3","Ionization mode":"-","Mass":"266.9264","Retention Time":"2.0073333","Score":"41.68","KEGG ID":"","MS1 Composite Spectrum":"(265.9191, 14815.45)(266.9202, 2356.57)(267.9194, 1449.46)(325.9445, 622.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H N S3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 N4 O5","Annotations":"[ C13 H14 N4 O5, overall=43.30, db=0.00, mfg=86.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 N4 O5","Ionization mode":"-","Mass":"306.095","Retention Time":"2.0941665","Score":"43.3","KEGG ID":"","MS1 Composite Spectrum":"(341.0645, 13106.21)(342.069, 2482.2)(343.0664, 5037.0)(344.0712, 972.19)(345.08, 551.9)(305.0877, 3746.27)(306.088, 812.0)(307.0735, 796.22)(351.0899, 860.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N4 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H35 N14 O3","Annotations":"[ C13 H35 N14 O3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H35 N14 O3","Ionization mode":"-","Mass":"435.3023","Retention Time":"1.34","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(470.2711, 1574.53)(434.2948, 2618.05)(494.3161, 1611.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H35 N14 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H20 N2","Annotations":"[ C14 H20 N2, overall=38.32, db=0.00, mfg=76.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H20 N2","Ionization mode":"-","Mass":"216.1656","Retention Time":"1.1921667","Score":"38.32","KEGG ID":"","MS1 Composite Spectrum":"(215.1567, 9888.45)(216.1608, 1462.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H N O5 -2.8666668","Annotations":"[ C15 H N O5, overall=39.14, db=0.00, mfg=78.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H N O5 -2.8666668","Ionization mode":"-","Mass":"274.9862","Retention Time":"2.8666668","Score":"39.14","KEGG ID":"","MS1 Composite Spectrum":"(309.9544, 533.69)(273.9783, 3197.79)(274.9798, 802.5)(333.9998, 2589.08)(335.0026, 625.3)(319.9848, 9456.8)(320.9987, 2420.71)(321.9892, 942.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H N O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H N O7 S","Annotations":"[ C15 H N O7 S, overall=46.67, db=0.00, mfg=93.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H N O7 S","Ionization mode":"-","Mass":"338.9478","Retention Time":"1.3953334","Score":"46.67","KEGG ID":"","MS1 Composite Spectrum":"(337.9408, 4201.13)(338.9445, 1290.49)(339.9446, 932.8)(397.9622, 1459.55)(383.9459, 9121.86)(384.9483, 1987.16)(385.9467, 1126.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H N O7 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H4 N2 S3","Annotations":"[ C15 H4 N2 S3, overall=44.91, db=0.00, mfg=89.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H4 N2 S3","Ionization mode":"-","Mass":"307.9531","Retention Time":"3.2085","Score":"44.91","KEGG ID":"","MS1 Composite Spectrum":"(306.9459, 4521.91)(307.9474, 751.66)(308.9462, 578.42)(366.9666, 1530.36)(352.9515, 3571.43)(353.9519, 951.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H4 N2 S3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H N O8 S -1.2164999","Annotations":"[ C16 H N O8 S, overall=35.06, db=0.00, mfg=70.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H N O8 S -1.2164999","Ionization mode":"-","Mass":"366.9425","Retention Time":"1.2164999","Score":"35.06","KEGG ID":"","MS1 Composite Spectrum":"(365.9348, 7921.19)(366.9391, 2767.64)(367.9383, 1110.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H N O8 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H5 N S2","Annotations":"[ C16 H5 N S2, overall=42.42, db=0.00, mfg=84.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H5 N S2","Ionization mode":"-","Mass":"274.9866","Retention Time":"2.918","Score":"42.42","KEGG ID":"","MS1 Composite Spectrum":"(309.9553, 1704.92)(273.9792, 2646.13)(274.9813, 1083.86)(334.0001, 4371.13)(335.0048, 1161.65)(336.0011, 688.0)(319.9845, 13957.96)(320.9991, 4417.06)(321.9914, 1782.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H5 N S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H13 N8 O4","Annotations":"[ C17 H13 N8 O4, overall=35.28, db=0.00, mfg=70.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H13 N8 O4","Ionization mode":"-","Mass":"393.1061","Retention Time":"1.487","Score":"35.28","KEGG ID":"","MS1 Composite Spectrum":"(392.0983, 5510.43)(393.1039, 1549.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H13 N8 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H4 N O20 S2","Annotations":"[ C17 H4 N O20 S2, overall=42.15, db=0.00, mfg=84.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H4 N O20 S2","Ionization mode":"-","Mass":"605.8788","Retention Time":"5.7374997","Score":"42.15","KEGG ID":"","MS1 Composite Spectrum":"(1256.7448, 962.67)(604.871, 6934.99)(605.8765, 1091.52)(606.8718, 880.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H4 N O20 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H5 Cl O3 S","Annotations":"[ C17 H5 Cl O3 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H5 Cl O3 S","Ionization mode":"-","Mass":"323.9677","Retention Time":"1.5723333","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(322.9609, 3149.1)(323.9556, 2052.2)(368.963, 1694.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H5 Cl O3 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H28 Cl2 N2 O9 S3","Annotations":"[ C19 H28 Cl2 N2 O9 S3, overall=38.87, db=0.00, mfg=77.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H28 Cl2 N2 O9 S3","Ionization mode":"-","Mass":"594.0319","Retention Time":"1.4200001","Score":"38.87","KEGG ID":"","MS1 Composite Spectrum":"(593.0241, 4592.45)(594.0368, 1095.3)(595.0244, 3623.24)(596.0311, 849.57)(597.0216, 1545.37)(639.0336, 802.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 Cl2 N2 O9 S3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H2 Cl N2 O2 S","Annotations":"[ C20 H2 Cl N2 O2 S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H2 Cl N2 O2 S","Ionization mode":"-","Mass":"368.9583","Retention Time":"1.6576668","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(403.922, 3252.74)(367.939, 1562.88)(368.939, 844.23)(369.924, 781.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H2 Cl N2 O2 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H29 Cl3 N6 O19 S","Annotations":"[ C20 H29 Cl3 N6 O19 S, overall=42.51, db=0.00, mfg=85.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H29 Cl3 N6 O19 S","Ionization mode":"-","Mass":"794.0272","Retention Time":"1.4281667","Score":"42.51","KEGG ID":"","MS1 Composite Spectrum":"(793.019, 5795.82)(794.0216, 1525.01)(795.0166, 4567.09)(796.018, 1677.09)(797.0154, 2625.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 Cl3 N6 O19 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H7 N O4","Annotations":"[ C20 H7 N O4, overall=36.37, db=0.00, mfg=72.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H7 N O4","Ionization mode":"-","Mass":"325.0379","Retention Time":"1.5251665","Score":"36.37","KEGG ID":"","MS1 Composite Spectrum":"(360.0073, 2263.16)(361.0088, 863.32)(362.0045, 1188.39)(324.0308, 2062.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H7 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H3 N2 O5 S","Annotations":"[ C21 H3 N2 O5 S, overall=46.66, db=0.00, mfg=93.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H3 N2 O5 S","Ionization mode":"-","Mass":"394.9765","Retention Time":"1.3363333","Score":"46.66","KEGG ID":"","MS1 Composite Spectrum":"(393.9692, 8852.47)(394.9737, 2230.41)(395.9708, 1020.39)(439.9751, 815.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H3 N2 O5 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H33 N O6 S","Annotations":"[ C21 H33 N O6 S, overall=48.42, db=0.00, mfg=96.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H33 N O6 S","Ionization mode":"-","Mass":"427.2022","Retention Time":"1.4981666","Score":"48.42","KEGG ID":"","MS1 Composite Spectrum":"(426.195, 24799.17)(427.1997, 6091.3)(428.1961, 1958.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H33 N O6 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H11 N6 S3","Annotations":"[ C22 H11 N6 S3, overall=46.00, db=0.00, mfg=92.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H11 N6 S3","Ionization mode":"-","Mass":"455.0209","Retention Time":"6.2400002","Score":"46","KEGG ID":"","MS1 Composite Spectrum":"(454.0137, 4932.12)(455.016, 1235.15)(456.0142, 882.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H11 N6 S3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H15 Cl2 N O4","Annotations":"[ C22 H15 Cl2 N O4, overall=37.77, db=0.00, mfg=75.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H15 Cl2 N O4","Ionization mode":"-","Mass":"427.0389","Retention Time":"2.6686666","Score":"37.77","KEGG ID":"","MS1 Composite Spectrum":"(462.0102, 1991.15)(463.0169, 939.67)(464.009, 1748.03)(426.0296, 3780.56)(427.0347, 1011.93)(428.0284, 2667.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H15 Cl2 N O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H3 N O4 S3","Annotations":"[ C22 H3 N O4 S3, overall=44.30, db=0.00, mfg=88.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H3 N O4 S3","Ionization mode":"-","Mass":"440.9214","Retention Time":"1.2146667","Score":"44.3","KEGG ID":"","MS1 Composite Spectrum":"(439.9144, 13084.87)(440.9154, 3720.25)(441.9116, 2207.44)(499.9313, 943.89)(485.9191, 3247.12)(486.9204, 1014.6)(487.9313, 1082.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H3 N O4 S3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H6 Cl3 N8 O4","Annotations":"[ C22 H6 Cl3 N8 O4, overall=46.85, db=0.00, mfg=93.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H6 Cl3 N8 O4","Ionization mode":"-","Mass":"550.9578","Retention Time":"1.4269999","Score":"46.85","KEGG ID":"","MS1 Composite Spectrum":"(549.9505, 13736.1)(550.9527, 4167.03)(551.9479, 13890.84)(552.9512, 4147.99)(553.947, 5451.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H6 Cl3 N8 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H9 N8","Annotations":"[ C23 H9 N8, overall=38.39, db=0.00, mfg=76.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H9 N8","Ionization mode":"-","Mass":"397.0952","Retention Time":"2.6711667","Score":"38.39","KEGG ID":"","MS1 Composite Spectrum":"(396.0881, 4675.84)(397.0902, 1600.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H9 N8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H35 N4 O6 S","Annotations":"[ C25 H35 N4 O6 S, overall=45.14, db=0.00, mfg=90.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H35 N4 O6 S","Ionization mode":"-","Mass":"519.2285","Retention Time":"1.6023334","Score":"45.14","KEGG ID":"","MS1 Composite Spectrum":"(518.2205, 4436.49)(519.224, 1404.9)(520.2239, 719.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N4 O6 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H25 N7 O13 S5","Annotations":"[ C29 H25 N7 O13 S5, overall=32.29, db=0.00, mfg=64.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H25 N7 O13 S5","Ionization mode":"-","Mass":"839.0134","Retention Time":"2.3418334","Score":"32.29","KEGG ID":"","MS1 Composite Spectrum":"(838.0051, 1798.73)(839.0025, 1090.31)(840.001, 980.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H25 N7 O13 S5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H4 N6 O2","Annotations":"[ C29 H4 N6 O2, overall=36.23, db=0.00, mfg=72.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H4 N6 O2","Ionization mode":"-","Mass":"468.0382","Retention Time":"2.914667","Score":"36.23","KEGG ID":"","MS1 Composite Spectrum":"(467.0309, 2926.91)(468.0378, 949.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H4 N6 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H40 Cl2 N9","Annotations":"[ C29 H40 Cl2 N9, overall=35.26, db=0.00, mfg=70.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H40 Cl2 N9","Ionization mode":"-","Mass":"584.2761","Retention Time":"1.6966667","Score":"35.26","KEGG ID":"","MS1 Composite Spectrum":"(583.2682, 3692.53)(584.2713, 1857.92)(585.2714, 3523.32)(586.2732, 893.29)(643.2969, 862.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 Cl2 N9","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C29 N O6 S","Annotations":"[ C29 N O6 S, overall=34.28, db=0.00, mfg=68.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 N O6 S","Ionization mode":"-","Mass":"489.9476","Retention Time":"1.4275001","Score":"34.28","KEGG ID":"","MS1 Composite Spectrum":"(524.9164, 3680.37)(525.9109, 1587.54)(526.914, 1579.59)(488.9413, 1553.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 N O6 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 Cl O -2.3296669","Annotations":"[ C3 H2 Cl O, overall=23.02, db=0.00, mfg=46.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 Cl O -2.3296669","Ionization mode":"-","Mass":"88.9799","Retention Time":"2.3296669","Score":"23.02","KEGG ID":"","MS1 Composite Spectrum":"(176.9522, 1421.41)(123.9494, 5279.15)(87.9726, 10675.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 Cl O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H8 O4 S","Annotations":"[ C3 H8 O4 S, overall=46.47, db=0.00, mfg=92.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H8 O4 S","Ionization mode":"-","Mass":"140.0149","Retention Time":"1.495","Score":"46.47","KEGG ID":"","MS1 Composite Spectrum":"(279.0225, 808.69)(139.0072, 34384.84)(140.0102, 1954.84)(141.0105, 1218.45)(185.0122, 2017.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H29 Cl2 N O3","Annotations":"[ C31 H29 Cl2 N O3, overall=41.28, db=0.00, mfg=82.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H29 Cl2 N O3","Ionization mode":"-","Mass":"533.1518","Retention Time":"1.6793333","Score":"41.28","KEGG ID":"","MS1 Composite Spectrum":"(568.1211, 3552.81)(569.1282, 1119.24)(570.1196, 3207.95)(571.126, 1358.62)(572.1171, 1202.94)(532.1456, 2462.49)(533.1504, 1328.17)(534.1456, 1604.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H29 Cl2 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H4 N3 S2","Annotations":"[ C31 H4 N3 S2, overall=47.04, db=0.00, mfg=94.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H4 N3 S2","Ionization mode":"-","Mass":"481.9839","Retention Time":"1.3365","Score":"47.04","KEGG ID":"","MS1 Composite Spectrum":"(480.9766, 8973.07)(481.9803, 2803.81)(482.9771, 1327.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H4 N3 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H21 Cl2 N4 O4","Annotations":"[ C32 H21 Cl2 N4 O4, overall=30.61, db=0.00, mfg=61.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H21 Cl2 N4 O4","Ionization mode":"-","Mass":"595.0988","Retention Time":"1.1256666","Score":"30.61","KEGG ID":"","MS1 Composite Spectrum":"(594.0915, 1399.96)(595.0846, 776.65)(596.0839, 1306.98)(597.0839, 644.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H21 Cl2 N4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H24 Cl N3 O2","Annotations":"[ C32 H24 Cl N3 O2, overall=42.04, db=0.00, mfg=84.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H24 Cl N3 O2","Ionization mode":"-","Mass":"517.1526","Retention Time":"1.2659999","Score":"42.04","KEGG ID":"","MS1 Composite Spectrum":"(552.1229, 3686.0)(553.1261, 1489.49)(554.1239, 2899.34)(555.1297, 931.59)(556.1223, 1155.16)(516.1494, 1231.27)(517.1579, 717.47)(518.1465, 1052.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H24 Cl N3 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H69 Cl N O3","Annotations":"[ C33 H69 Cl N O3, overall=36.84, db=0.00, mfg=73.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H69 Cl N O3","Ionization mode":"-","Mass":"562.4938","Retention Time":"1.0818334","Score":"36.84","KEGG ID":"","MS1 Composite Spectrum":"(561.4865, 6578.21)(562.4901, 2099.57)(563.5021, 2115.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H69 Cl N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H67 N O6 S","Annotations":"[ C34 H67 N O6 S, overall=48.15, db=0.00, mfg=96.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H67 N O6 S","Ionization mode":"-","Mass":"617.4685","Retention Time":"1.0271667","Score":"48.15","KEGG ID":"","MS1 Composite Spectrum":"(616.4615, 6129.16)(617.4653, 2129.13)(618.4633, 814.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H67 N O6 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H70 O20","Annotations":"[ C34 H70 O20, overall=48.62, db=0.00, mfg=97.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H70 O20","Ionization mode":"-","Mass":"798.4453","Retention Time":"5.7886662","Score":"48.62","KEGG ID":"","MS1 Composite Spectrum":"(797.4381, 11779.17)(798.4419, 4180.21)(799.446, 1248.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H70 O20","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H35 N O S2 -1.8386668","Annotations":"[ C35 H35 N O S2, overall=44.83, db=0.00, mfg=89.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H35 N O S2 -1.8386668","Ionization mode":"-","Mass":"549.216","Retention Time":"1.8386668","Score":"44.83","KEGG ID":"","MS1 Composite Spectrum":"(548.2087, 8858.35)(549.2116, 3750.87)(550.214, 1501.33)(594.2148, 1021.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H35 N O S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H39 O S5","Annotations":"[ C35 H39 O S5, overall=40.45, db=0.00, mfg=80.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H39 O S5","Ionization mode":"-","Mass":"635.157","Retention Time":"1.1356667","Score":"40.45","KEGG ID":"","MS1 Composite Spectrum":"(634.1516, 2607.04)(635.1552, 1163.26)(636.1537, 919.98)(680.1555, 1242.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H39 O S5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H55 Cl3 N7 O3 S2","Annotations":"[ C36 H55 Cl3 N7 O3 S2, overall=46.67, db=0.00, mfg=93.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H55 Cl3 N7 O3 S2","Ionization mode":"-","Mass":"802.286","Retention Time":"1.4316667","Score":"46.67","KEGG ID":"","MS1 Composite Spectrum":"(801.2789, 3236.43)(802.2806, 1678.53)(803.2773, 3308.46)(804.281, 1397.7)(805.2765, 1768.84)(806.2811, 516.64)(807.2798, 216.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H55 Cl3 N7 O3 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H3 Cl2 N2 O S","Annotations":"[ C38 H3 Cl2 N2 O S, overall=29.22, db=0.00, mfg=58.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H3 Cl2 N2 O S","Ionization mode":"-","Mass":"604.9326","Retention Time":"1.4271666","Score":"29.22","KEGG ID":"","MS1 Composite Spectrum":"(603.9254, 1287.38)(604.943, 747.37)(605.922, 1260.26)(606.939, 263.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H3 Cl2 N2 O S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H6 N3 O S4","Annotations":"[ C4 H6 N3 O S4, overall=41.57, db=0.00, mfg=83.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H6 N3 O S4","Ionization mode":"-","Mass":"239.9391","Retention Time":"3.0893333","Score":"41.57","KEGG ID":"","MS1 Composite Spectrum":"(238.9318, 7306.99)(239.932, 1093.7)(240.9313, 1303.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N3 O S4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H27 N2 S2","Annotations":"[ C40 H27 N2 S2, overall=37.96, db=0.00, mfg=75.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H27 N2 S2","Ionization mode":"-","Mass":"599.1614","Retention Time":"1.1094999","Score":"37.96","KEGG ID":"","MS1 Composite Spectrum":"(598.1545, 2278.02)(599.1606, 1193.09)(600.1582, 685.99)(658.1745, 3145.95)(659.1819, 1637.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H27 N2 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H25 Cl N2 O3","Annotations":"[ C41 H25 Cl N2 O3, overall=27.66, db=0.00, mfg=55.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H25 Cl N2 O3","Ionization mode":"-","Mass":"628.1581","Retention Time":"1.1131666","Score":"27.66","KEGG ID":"","MS1 Composite Spectrum":"(627.1508, 1791.53)(628.1612, 1105.12)(629.1341, 1013.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H25 Cl N2 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H29 N2 S2","Annotations":"[ C41 H29 N2 S2, overall=48.05, db=0.00, mfg=96.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H29 N2 S2","Ionization mode":"-","Mass":"613.1765","Retention Time":"1.077","Score":"48.05","KEGG ID":"","MS1 Composite Spectrum":"(612.1698, 18138.46)(613.172, 7423.27)(614.173, 3306.55)(615.1741, 934.92)(658.1732, 991.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H29 N2 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H22 Cl N7 S","Annotations":"[ C47 H22 Cl N7 S, overall=33.35, db=0.00, mfg=66.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H22 Cl N7 S","Ionization mode":"-","Mass":"751.1357","Retention Time":"1.0538334","Score":"33.35","KEGG ID":"","MS1 Composite Spectrum":"(750.1284, 1549.23)(751.1291, 1135.48)(752.1237, 955.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H22 Cl N7 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H5 O6 S5","Annotations":"[ C5 H5 O6 S5, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H5 O6 S5","Ionization mode":"-","Mass":"320.8626","Retention Time":"1.2138333","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(355.8383, 1539.69)(319.8556, 2508.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 O6 S5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H7 Cl2 N O3 -2.2418334","Annotations":"[ C5 H7 Cl2 N O3, overall=23.69, db=0.00, mfg=47.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H7 Cl2 N O3 -2.2418334","Ionization mode":"-","Mass":"198.9802","Retention Time":"2.2418334","Score":"23.69","KEGG ID":"","MS1 Composite Spectrum":"(396.954, 1283.53)(197.9728, 4740.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 Cl2 N O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C54 H70 N4 S2","Annotations":"[ C54 H70 N4 S2, overall=40.37, db=0.00, mfg=80.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C54 H70 N4 S2","Ionization mode":"-","Mass":"838.5051","Retention Time":"1.3385","Score":"40.37","KEGG ID":"","MS1 Composite Spectrum":"(873.4739, 2436.35)(874.475, 1281.56)(875.4731, 1273.6)(837.4987, 2782.68)(838.5012, 1621.11)(839.4908, 834.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H70 N4 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C58 H8 Cl N9 O3 S","Annotations":"[ C58 H8 Cl N9 O3 S, overall=34.03, db=0.00, mfg=68.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C58 H8 Cl N9 O3 S","Ionization mode":"-","Mass":"945.0207","Retention Time":"2.3633335","Score":"34.03","KEGG ID":"","MS1 Composite Spectrum":"(944.0123, 1362.08)(945.0105, 1130.75)(946.0071, 1302.82)(947.0083, 474.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H8 Cl N9 O3 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 Cl O2 S5","Annotations":"[ C6 H2 Cl O2 S5, overall=32.31, db=0.00, mfg=64.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 Cl O2 S5","Ionization mode":"-","Mass":"300.8376","Retention Time":"2.1044998","Score":"32.31","KEGG ID":"","MS1 Composite Spectrum":"(299.8297, 3211.07)(300.8311, 694.54)(301.8272, 2137.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 Cl O2 S5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H4 Cl O S3 -1.1091667","Annotations":"[ C6 H4 Cl O S3, overall=34.54, db=0.00, mfg=69.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H4 Cl O S3 -1.1091667","Ionization mode":"-","Mass":"222.9103","Retention Time":"1.1091667","Score":"34.54","KEGG ID":"","MS1 Composite Spectrum":"(221.903, 5173.42)(222.9039, 1291.72)(223.8998, 2600.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl O S3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H5 Cl2 O10","Annotations":"[ C6 H5 Cl2 O10, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H5 Cl2 O10","Ionization mode":"-","Mass":"306.9256","Retention Time":"2.878","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(341.8954, 4067.75)(342.9047, 961.57)(305.9187, 4980.13)(365.9349, 3297.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 Cl2 O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H9 Cl2 N S","Annotations":"[ C6 H9 Cl2 N S, overall=40.34, db=0.00, mfg=80.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H9 Cl2 N S","Ionization mode":"-","Mass":"196.9839","Retention Time":"2.2815","Score":"40.34","KEGG ID":"","MS1 Composite Spectrum":"(195.9763, 8700.56)(196.9751, 712.27)(197.9729, 4768.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 Cl2 N S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H3 N O6 S","Annotations":"[ C7 H3 N O6 S, overall=27.08, db=0.00, mfg=54.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H3 N O6 S","Ionization mode":"-","Mass":"228.9677","Retention Time":"6.067333","Score":"27.08","KEGG ID":"","MS1 Composite Spectrum":"(227.9609, 3677.82)(287.9817, 9871.97)(288.9819, 2316.45)(273.9666, 777.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H3 N O6 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H20 N6 O","Annotations":"[ C8 H20 N6 O, overall=29.89, db=0.00, mfg=59.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H20 N6 O","Ionization mode":"-","Mass":"216.168","Retention Time":"1.1923333","Score":"29.89","KEGG ID":"","MS1 Composite Spectrum":"(215.1607, 8931.13)(216.1641, 1720.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H20 N6 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H3 Cl N2 O2","Annotations":"[ C8 H3 Cl N2 O2, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H3 Cl N2 O2","Ionization mode":"-","Mass":"193.9871","Retention Time":"2.3133333","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(192.9798, 1969.02)(238.9866, 1154.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H3 Cl N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 Cl2 N2 O S2","Annotations":"[ C8 H5 Cl2 N2 O S2, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 Cl2 N2 O S2","Ionization mode":"-","Mass":"278.9237","Retention Time":"1.2088333","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(313.8915, 1870.73)(277.9196, 2494.29)(278.924, 779.03)(337.9371, 3064.18)(338.9367, 915.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl2 N2 O S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H6 N2 O S2","Annotations":"[ C8 H6 N2 O S2, overall=41.37, db=0.00, mfg=82.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H6 N2 O S2","Ionization mode":"-","Mass":"209.9922","Retention Time":"5.4133334","Score":"41.37","KEGG ID":"","MS1 Composite Spectrum":"(208.985, 28555.74)(209.9885, 1056.94)(210.9839, 1485.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 N2 O S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Capsianoside I","Annotations":"Capsianoside I [ C32 H52 O14, overall=31.41, db=31.41, CAS ID=121924-04-7, METLIN ID=58117, HMP ID=HMDB02318 ]","CAS Number":"121924-04-7","ChEBI ID":"","Compound Name":"Capsianoside I","Ionization mode":"-","Mass":"660.3405","Retention Time":"1.6911665","Score":"31.41","KEGG ID":"","MS1 Composite Spectrum":"(695.305, 1458.01)(659.3351, 5578.74)(660.3402, 2166.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H52 O14","Frequency":"6","HMP ID":"HMDB02318","LMP ID":""},{"Metabolite":"Carboxytolbutamide","Annotations":"Carboxytolbutamide [ C12 H16 N2 O5 S, overall=50.47, db=50.47, CAS ID=2224-10-4, METLIN ID=2870 ]","CAS Number":"10/4/2224","ChEBI ID":"","Compound Name":"Carboxytolbutamide","Ionization mode":"-","Mass":"300.0783","Retention Time":"2.3978333","Score":"50.47","KEGG ID":"","MS1 Composite Spectrum":"(299.0712, 4282.0)(300.0844, 959.38)(301.0698, 2133.04)(302.0781, 207.04)(345.0796, 876.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O5 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Carumonam","Annotations":"Carumonam [ C12 H14 N6 O10 S2, overall=67.82, db=67.82, CAS ID=86832-68-0, KEGG ID=C13016, METLIN ID=69523 ]","CAS Number":"86832-68-0","ChEBI ID":"","Compound Name":"Carumonam","Ionization mode":"-","Mass":"466.0221","Retention Time":"1.4278332","Score":"67.82","KEGG ID":"C13016","MS1 Composite Spectrum":"(465.0148, 2699.13)(466.015, 1348.68)(467.0134, 2790.44)(468.0129, 1028.74)(469.0079, 1771.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N6 O10 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorquinaldol","Annotations":"Chlorquinaldol [ C10 H7 Cl2 N O, overall=47.14, db=47.14, CAS ID=72-80-0, METLIN ID=43894 ]","CAS Number":"72-80-0","ChEBI ID":"","Compound Name":"Chlorquinaldol","Ionization mode":"-","Mass":"287.0098","Retention Time":"1.1193334","Score":"47.14","KEGG ID":"","MS1 Composite Spectrum":"(286.0025, 14709.68)(287.0065, 2184.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 Cl2 N O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldescarbamoylnovobiocin","Annotations":"Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=75.61, db=75.61, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyldescarbamoylnovobiocin","Ionization mode":"-","Mass":"555.2109","Retention Time":"1.0083333","Score":"75.61","KEGG ID":"C12475","MS1 Composite Spectrum":"(554.2037, 7978.24)(555.2055, 2467.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H33 N O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"dicloxacillin","Annotations":"dicloxacillin [ C19 H17 Cl2 N3 O5 S, overall=40.75, db=40.75, CAS ID=3116-76-5, KEGG ID=C06950, METLIN ID=3981 ]","CAS Number":"3116-76-5","ChEBI ID":"","Compound Name":"dicloxacillin","Ionization mode":"-","Mass":"469.0225","Retention Time":"1.73","Score":"40.75","KEGG ID":"C06950","MS1 Composite Spectrum":"(468.0153, 5459.51)(469.0172, 2253.42)(470.0194, 891.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H17 Cl2 N3 O5 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrocelastryl Diacetate","Annotations":"Dihydrocelastryl Diacetate [ C33 H44 O6, overall=77.93, db=77.93, CAS ID=, METLIN ID=44211 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrocelastryl Diacetate","Ionization mode":"-","Mass":"536.3167","Retention Time":"0.86583346","Score":"77.93","KEGG ID":"","MS1 Composite Spectrum":"(535.3094, 26887.87)(536.3129, 8734.6)(537.3118, 3126.64)(538.3186, 437.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydromacarpine","Annotations":"Dihydromacarpine [ C22 H19 N O6, overall=78.38, db=78.38, CAS ID=77785-12-7, KEGG ID=C05316, METLIN ID=64389 ]","CAS Number":"77785-12-7","ChEBI ID":"","Compound Name":"Dihydromacarpine","Ionization mode":"-","Mass":"453.1427","Retention Time":"0.8985","Score":"78.38","KEGG ID":"C05316","MS1 Composite Spectrum":"(452.1357, 7258.34)(453.1375, 1682.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H19 N O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Equilin sulfate","Annotations":"Equilin sulfate [ C18 H20 O5 S, overall=87.47, db=87.47, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ]","CAS Number":"16680-47-0","ChEBI ID":"","Compound Name":"Equilin sulfate","Ionization mode":"-","Mass":"348.1029","Retention Time":"5.688667","Score":"87.47","KEGG ID":"C13416","MS1 Composite Spectrum":"(347.0957, 12820.66)(348.0994, 2072.89)(349.1044, 768.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O5 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Erosone","Annotations":"Erosone [ C20 H16 O6, overall=54.57, db=54.57, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone","Ionization mode":"-","Mass":"352.0926","Retention Time":"1.466","Score":"54.57","KEGG ID":"","MS1 Composite Spectrum":"(387.0643, 1422.1)(351.0854, 5586.72)(352.0904, 967.91)(353.0883, 1031.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"6","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Flurogestone acetate","Annotations":"Flurogestone acetate [ C23 H31 F O5, overall=62.78, db=62.78, CAS ID=2529-45-5, KEGG ID=C15432, METLIN ID=70901 ]","CAS Number":"2529-45-5","ChEBI ID":"","Compound Name":"Flurogestone acetate","Ionization mode":"-","Mass":"452.2229","Retention Time":"0.91","Score":"62.78","KEGG ID":"C15432","MS1 Composite Spectrum":"(451.2151, 3142.23)(452.2182, 1225.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 F O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gemfibrozil, metabolite II","Annotations":"Gemfibrozil, metabolite II [ C15 H22 O3, overall=54.63, db=54.63, CAS ID=, METLIN ID=3025 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gemfibrozil, metabolite II","Ionization mode":"-","Mass":"250.1567","Retention Time":"1.0911667","Score":"54.63","KEGG ID":"","MS1 Composite Spectrum":"(285.1253, 1523.64)(249.1494, 10117.0)(250.15, 3117.21)(309.1706, 1637.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Glu Ile","Annotations":"Gln Glu Ile [ C16 H28 N4 O7, overall=51.39, db=51.39, METLIN ID=17986 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Glu Ile","Ionization mode":"-","Mass":"448.2139","Retention Time":"1.2344999","Score":"51.39","KEGG ID":"","MS1 Composite Spectrum":"(447.2118, 2624.27)(448.2112, 1831.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Phe Leu","Annotations":"Gln Phe Leu [ C20 H30 N4 O5, overall=55.46, db=55.46, METLIN ID=21065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Phe Leu","Ionization mode":"-","Mass":"466.2457","Retention Time":"1.7915001","Score":"55.46","KEGG ID":"","MS1 Composite Spectrum":"(465.2384, 8711.37)(466.2427, 3017.38)(467.2372, 3468.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Phe Leu -1.6831665","Annotations":"Gln Phe Leu [ C20 H30 N4 O5, overall=58.94, db=58.94, METLIN ID=21065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Phe Leu -1.6831665","Ionization mode":"-","Mass":"466.2457","Retention Time":"1.6831665","Score":"58.94","KEGG ID":"","MS1 Composite Spectrum":"(465.2385, 18534.68)(466.2422, 5578.23)(467.2369, 7006.71)(468.24, 1855.82)(469.2424, 242.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O5","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Harderoporphyrinogen","Annotations":"Harderoporphyrinogen [ C35 H42 N4 O6, overall=72.00, db=72.00, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ]","CAS Number":"42607-18-1","ChEBI ID":"","Compound Name":"Harderoporphyrinogen","Ionization mode":"-","Mass":"614.3072","Retention Time":"1.4175","Score":"72","KEGG ID":"","MS1 Composite Spectrum":"(649.2739, 1263.39)(613.2998, 5113.22)(614.3033, 1981.37)(615.3054, 918.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 N4 O6","Frequency":"6","HMP ID":"HMDB02160","LMP ID":""},{"Metabolite":"Harderoporphyrinogen -1.4571667","Annotations":"Harderoporphyrinogen [ C35 H42 N4 O6, overall=83.39, db=83.39, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ]","CAS Number":"42607-18-1","ChEBI ID":"","Compound Name":"Harderoporphyrinogen -1.4571667","Ionization mode":"-","Mass":"614.3076","Retention Time":"1.4571667","Score":"83.39","KEGG ID":"","MS1 Composite Spectrum":"(649.274, 1675.04)(613.3, 9743.18)(614.3036, 3719.11)(615.3083, 1211.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 N4 O6","Frequency":"6","HMP ID":"HMDB02160","LMP ID":""},{"Metabolite":"His Cys Gln","Annotations":"His Cys Gln [ C14 H22 N6 O5 S, overall=79.70, db=79.70, METLIN ID=21652 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Cys Gln","Ionization mode":"-","Mass":"386.1395","Retention Time":"0.8076667","Score":"79.7","KEGG ID":"","MS1 Composite Spectrum":"(385.1322, 26114.75)(386.1357, 5115.78)(387.135, 1913.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N6 O5 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-)","Annotations":"Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) [ C19 H30 O9 S, overall=90.70, db=90.70, CAS ID=741632-17-7, METLIN ID=767 ]","CAS Number":"741632-17-7","ChEBI ID":"","Compound Name":"Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-)","Ionization mode":"-","Mass":"434.1609","Retention Time":"1.4141668","Score":"90.7","KEGG ID":"","MS1 Composite Spectrum":"(433.1541, 6662.16)(434.1557, 1846.35)(435.1546, 783.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O9 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (QS-10)","Annotations":"Idebenone Metabolite (QS-10) [ C19 H28 O6, overall=80.10, db=80.10, CAS ID=58185-99-2, METLIN ID=758 ]","CAS Number":"58185-99-2","ChEBI ID":"","Compound Name":"Idebenone Metabolite (QS-10)","Ionization mode":"-","Mass":"352.1884","Retention Time":"1.7088332","Score":"80.1","KEGG ID":"","MS1 Composite Spectrum":"(351.1811, 5714.0)(352.1843, 1440.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Kni 102","Annotations":"Kni 102 [ C31 H41 N5 O7, overall=87.13, db=87.13, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ]","CAS Number":"139694-65-8","ChEBI ID":"","Compound Name":"Kni 102","Ionization mode":"-","Mass":"655.3207","Retention Time":"1.4143332","Score":"87.13","KEGG ID":"C15654","MS1 Composite Spectrum":"(654.3135, 6042.03)(655.3158, 2596.14)(656.3147, 771.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H41 N5 O7","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"LDS-751","Annotations":"LDS-751 [ C21 H23 N2 S, overall=50.27, db=50.27, CAS ID=76433-29-9, KEGG ID=C11601, METLIN ID=69122 ]","CAS Number":"76433-29-9","ChEBI ID":"","Compound Name":"LDS-751","Ionization mode":"-","Mass":"336.1674","Retention Time":"2.1375","Score":"50.27","KEGG ID":"C11601","MS1 Composite Spectrum":"(371.1336, 1554.57)(335.1609, 5491.12)(336.1641, 1415.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 N2 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Loroxanthin ester/ Loroxanthin dodecenoate","Annotations":"Loroxanthin ester/ Loroxanthin dodecenoate [ C52 H76 O4, overall=87.33, db=87.33, Lipid ID=LMPR01070157, METLIN ID=41412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Loroxanthin ester/ Loroxanthin dodecenoate","Ionization mode":"-","Mass":"810.5815","Retention Time":"1.3386666","Score":"87.33","KEGG ID":"","MS1 Composite Spectrum":"(809.575, 7540.92)(810.5789, 3883.99)(811.5793, 1484.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H76 O4","Frequency":"6","HMP ID":"","LMP ID":"LMPR01070157"},{"Metabolite":"Mecarbinzid -1.2121668","Annotations":"Mecarbinzid [ C13 H16 N4 O3 S, overall=83.25, db=83.25, CAS ID=27386-64-7, KEGG ID=C18942, METLIN ID=72702 ]","CAS Number":"27386-64-7","ChEBI ID":"","Compound Name":"Mecarbinzid -1.2121668","Ionization mode":"-","Mass":"308.0924","Retention Time":"1.2121668","Score":"83.25","KEGG ID":"C18942","MS1 Composite Spectrum":"(675.1901, 565.14)(307.0858, 8538.68)(308.087, 1173.87)(309.083, 838.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N4 O3 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Mequitazine -3.7196665","Annotations":"Mequitazine [ C20 H22 N2 S, overall=64.35, db=64.35, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ]","CAS Number":"29216-28-2","ChEBI ID":"","Compound Name":"Mequitazine -3.7196665","Ionization mode":"-","Mass":"322.1528","Retention Time":"3.7196665","Score":"64.35","KEGG ID":"C12755","MS1 Composite Spectrum":"(643.2939, 705.73)(357.1214, 2531.88)(321.1452, 7541.4)(322.1474, 1672.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Merphalan","Annotations":"Merphalan [ C13 H18 Cl2 N2 O2, overall=64.77, db=64.77, CAS ID=531-76-0, KEGG ID=C19256, METLIN ID=72976 ]","CAS Number":"531-76-0","ChEBI ID":"","Compound Name":"Merphalan","Ionization mode":"-","Mass":"350.078","Retention Time":"3.7935002","Score":"64.77","KEGG ID":"C19256","MS1 Composite Spectrum":"(349.0714, 6517.43)(350.0739, 940.95)(351.069, 820.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 Cl2 N2 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Mesoporphyrin IX","Annotations":"Mesoporphyrin IX [ C34 H38 N4 O4, overall=68.58, db=68.58, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ]","CAS Number":"493-90-3","ChEBI ID":"","Compound Name":"Mesoporphyrin IX","Ionization mode":"-","Mass":"612.2914","Retention Time":"5.9943333","Score":"68.58","KEGG ID":"","MS1 Composite Spectrum":"(1223.5773, 606.15)(611.2846, 4127.46)(612.289, 1649.87)(613.2968, 893.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O4","Frequency":"6","HMP ID":"HMDB02379","LMP ID":""},{"Metabolite":"Methyl acetate","Annotations":"Methyl acetate [ C3 H6 O2, overall=72.67, db=72.67, CAS ID=79-20-9, KEGG ID=C17530, METLIN ID=71762 ]","CAS Number":"79-20-9","ChEBI ID":"","Compound Name":"Methyl acetate","Ionization mode":"-","Mass":"74.0371","Retention Time":"1.8395001","Score":"72.67","KEGG ID":"C17530","MS1 Composite Spectrum":"(73.031, 347641.53)(74.0343, 14010.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Myristic Acid ethyl ester","Annotations":"Myristic Acid ethyl ester [ C16 H32 O2, overall=80.57, db=80.57, CAS ID=124-06-1, METLIN ID=45004 ]","CAS Number":"124-06-1","ChEBI ID":"","Compound Name":"Myristic Acid ethyl ester","Ionization mode":"-","Mass":"256.2401","Retention Time":"1.0945","Score":"80.57","KEGG ID":"","MS1 Composite Spectrum":"(255.2332, 4477.88)(256.2363, 1018.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Nafenopin glucuronide","Annotations":"Nafenopin glucuronide [ C26 H30 O9, overall=69.98, db=69.98, KEGG ID=C11608, METLIN ID=69129 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nafenopin glucuronide","Ionization mode":"-","Mass":"486.1919","Retention Time":"0.9004999","Score":"69.98","KEGG ID":"C11608","MS1 Composite Spectrum":"(485.1846, 7068.45)(486.1886, 2160.27)(487.189, 1081.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H30 O9","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine -2.4475","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=93.35, db=93.35, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine -2.4475","Ionization mode":"-","Mass":"252.0847","Retention Time":"2.4475","Score":"93.35","KEGG ID":"C15586","MS1 Composite Spectrum":"(287.0538, 13762.12)(288.057, 1735.8)(289.0519, 4907.94)(290.0566, 637.56)(251.078, 5435.17)(252.0816, 1486.81)(253.0821, 444.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine -2.9313333","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=86.95, db=86.95, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine -2.9313333","Ionization mode":"-","Mass":"252.0854","Retention Time":"2.9313333","Score":"86.95","KEGG ID":"C15586","MS1 Composite Spectrum":"(287.0541, 9441.29)(288.0573, 1645.05)(289.0543, 3211.21)(251.0782, 2841.99)(252.0801, 528.65)(253.0824, 369.74)(297.083, 2272.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylanthranilic Acid","Annotations":"N-Methylanthranilic Acid [ C8 H9 N O2, overall=47.25, db=47.25, 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":"151.063","Retention Time":"1.1851667","Score":"47.25","KEGG ID":"C03005","MS1 Composite Spectrum":"(150.0558, 65364.14)(210.0773, 1500.16)(196.0605, 1080.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine -3.5884998","Annotations":"Olanzapine [ C17 H20 N4 S, overall=71.19, db=71.19, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine -3.5884998","Ionization mode":"-","Mass":"312.1416","Retention Time":"3.5884998","Score":"71.19","KEGG ID":"C07322","MS1 Composite Spectrum":"(347.1112, 4456.37)(348.1152, 753.33)(349.1079, 1794.17)(311.1348, 4461.12)(312.1376, 970.76)(357.1384, 4771.95)(358.1399, 1012.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"6","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"omega-Carboxy-N-acetyl-LTE4 -1.1268333","Annotations":"omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=82.03, db=82.03, KEGG ID=C11629, METLIN ID=69140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"omega-Carboxy-N-acetyl-LTE4 -1.1268333","Ionization mode":"-","Mass":"557.2266","Retention Time":"1.1268333","Score":"82.03","KEGG ID":"C11629","MS1 Composite Spectrum":"(556.219, 9620.89)(557.2223, 2956.29)(558.2212, 1021.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O8 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PGD2-dihydroxypropanylamine -1.836","Annotations":"PGD2-dihydroxypropanylamine [ C23 H39 N O6, overall=96.53, db=96.53, Lipid ID=LMFA03010191, METLIN ID=74969 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGD2-dihydroxypropanylamine -1.836","Ionization mode":"-","Mass":"471.2835","Retention Time":"1.836","Score":"96.53","KEGG ID":"","MS1 Composite Spectrum":"(470.2762, 11096.82)(471.2796, 3440.89)(472.2816, 834.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H39 N O6","Frequency":"6","HMP ID":"","LMP ID":"LMFA03010191"},{"Metabolite":"Phenyl acetate -1.2441666","Annotations":"Phenyl acetate [ C8 H8 O2, overall=47.44, db=47.44, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate -1.2441666","Ionization mode":"-","Mass":"136.0522","Retention Time":"1.2441666","Score":"47.44","KEGG ID":"C00548","MS1 Composite Spectrum":"(271.0967, 1060.37)(331.1184, 3644.13)(135.0451, 3285.34)(136.0446, 1202.57)(195.0662, 1488.06)(181.0508, 5908.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Phorate -2.203","Annotations":"Phorate [ C7 H17 O2 P S3, overall=58.57, db=58.57, CAS ID=298-02-2, KEGG ID=C18690, METLIN ID=44563 ]","CAS Number":"298-02-2","ChEBI ID":"","Compound Name":"Phorate -2.203","Ionization mode":"-","Mass":"130.0079","Retention Time":"2.203","Score":"58.57","KEGG ID":"C18690","MS1 Composite Spectrum":"(259.0112, 3292.85)(305.0115, 3298.36)(306.0133, 825.02)(129.001, 1139.74)(189.0174, 749.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 O2 P S3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"PI(13:0/21:0) -1.8355001","Annotations":"PI(13:0/21:0) [ C43 H83 O13 P, overall=92.60, db=92.60, Lipid ID=LMGP06010904, METLIN ID=80926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(13:0/21:0) -1.8355001","Ionization mode":"-","Mass":"838.557","Retention Time":"1.8355001","Score":"92.6","KEGG ID":"","MS1 Composite Spectrum":"(837.5497, 17734.76)(838.5528, 9775.37)(839.5562, 2474.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"6","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"Pindone","Annotations":"Pindone [ C14 H14 O3, overall=69.50, db=69.50, CAS ID=83-26-1, KEGG ID=C19141, METLIN ID=72882 ]","CAS Number":"83-26-1","ChEBI ID":"","Compound Name":"Pindone","Ionization mode":"-","Mass":"230.0941","Retention Time":"1.1220001","Score":"69.5","KEGG ID":"C19141","MS1 Composite Spectrum":"(519.1998, 569.04)(505.1905, 768.39)(229.0871, 2831.22)(230.0883, 647.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O3","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Trp Met","Annotations":"Pro Trp Met [ C21 H28 N4 O4 S, overall=74.05, db=74.05, METLIN ID=23628 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Trp Met","Ionization mode":"-","Mass":"432.1815","Retention Time":"1.2898334","Score":"74.05","KEGG ID":"","MS1 Composite Spectrum":"(431.1743, 4589.16)(432.1759, 990.49)(433.1855, 726.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N4 O4 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrazosulfuron","Annotations":"Pyrazosulfuron [ C12 H14 N6 O7 S, overall=82.38, db=82.38, CAS ID=98389-04-9, KEGG ID=C18889, METLIN ID=72650 ]","CAS Number":"98389-04-9","ChEBI ID":"","Compound Name":"Pyrazosulfuron","Ionization mode":"-","Mass":"386.0668","Retention Time":"0.81049997","Score":"82.38","KEGG ID":"C18889","MS1 Composite Spectrum":"(385.0592, 19918.97)(386.063, 3849.52)(387.0591, 1222.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N6 O7 S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Rescinnamine -2.9115","Annotations":"Rescinnamine [ C35 H42 N2 O9, overall=49.45, db=49.45, CAS ID=24815-24-5, KEGG ID=C06540, METLIN ID=3683 ]","CAS Number":"24815-24-5","ChEBI ID":"","Compound Name":"Rescinnamine -2.9115","Ionization mode":"-","Mass":"680.2906","Retention Time":"2.9115","Score":"49.45","KEGG ID":"C06540","MS1 Composite Spectrum":"(679.2823, 2808.39)(680.2859, 841.13)(681.2874, 596.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 N2 O9","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Se-Adenosylselenohomocysteine","Annotations":"Se-Adenosylselenohomocysteine [ C14 H20 N6 O5 Se, overall=61.29, db=61.29, KEGG ID=C05692, METLIN ID=61983, HMP ID=HMDB11117 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Se-Adenosylselenohomocysteine","Ionization mode":"-","Mass":"426.0694","Retention Time":"2.9160001","Score":"61.29","KEGG ID":"C05692","MS1 Composite Spectrum":"(425.0618, 2973.37)(426.0636, 1134.55)(427.0693, 1666.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N6 O5 Se","Frequency":"6","HMP ID":"HMDB11117","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol -1.5055002","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=60.38, db=60.38, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol -1.5055002","Ionization mode":"-","Mass":"498.175","Retention Time":"1.5055002","Score":"60.38","KEGG ID":"C17484","MS1 Composite Spectrum":"(497.166, 2018.75)(498.169, 704.73)(499.1668, 700.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH -2.6598332","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=62.45, db=62.45, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -2.6598332","Ionization mode":"-","Mass":"360.0822","Retention Time":"2.6598332","Score":"62.45","KEGG ID":"","MS1 Composite Spectrum":"(359.0749, 65107.0)(360.078, 8847.76)(361.0727, 21468.83)(362.076, 2457.47)(363.077, 580.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"S-Methyl-5-thio-D-ribose 1-phosphate","Annotations":"S-Methyl-5-thio-D-ribose 1-phosphate [ C6 H13 O7 P S, overall=30.51, db=30.51, CAS ID=, KEGG ID=C04188, METLIN ID=63428 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-Methyl-5-thio-D-ribose 1-phosphate","Ionization mode":"-","Mass":"306.0191","Retention Time":"2.25","Score":"30.51","KEGG ID":"C04188","MS1 Composite Spectrum":"(305.011, 2264.07)(306.0066, 675.67)(306.9982, 683.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 O7 P S","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Tolylfluanid","Annotations":"Tolylfluanid [ C10 H13 Cl2 F N2 O2 S2, overall=41.53, db=41.53, CAS ID=731-27-1, KEGG ID=C18899, METLIN ID=72660 ]","CAS Number":"731-27-1","ChEBI ID":"","Compound Name":"Tolylfluanid","Ionization mode":"-","Mass":"406.0016","Retention Time":"1.104","Score":"41.53","KEGG ID":"C18899","MS1 Composite Spectrum":"(404.9943, 10702.15)(405.9982, 2395.24)(406.996, 1373.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 Cl2 F N2 O2 S2","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole","Annotations":"trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole [ C11 H11 N5 O4, overall=60.02, db=60.02, CAS ID=25962-77-0, KEGG ID=C19232, METLIN ID=72955 ]","CAS Number":"25962-77-0","ChEBI ID":"","Compound Name":"trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole","Ionization mode":"-","Mass":"323.0847","Retention Time":"2.4961667","Score":"60.02","KEGG ID":"C19232","MS1 Composite Spectrum":"(322.0772, 4203.72)(323.0866, 1105.25)(324.0843, 774.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O4","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Trp -1.8371667","Annotations":"Tyr Tyr Trp [ C29 H30 N4 O6, overall=81.08, db=81.08, METLIN ID=18778 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Trp -1.8371667","Ionization mode":"-","Mass":"590.2396","Retention Time":"1.8371667","Score":"81.08","KEGG ID":"","MS1 Composite Spectrum":"(589.2324, 15933.73)(590.2343, 6289.58)(591.2343, 2615.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O6","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Verrucarin A","Annotations":"Verrucarin A [ C27 H34 O9, overall=92.23, db=92.23, CAS ID=3148-09-2, KEGG ID=C09746, METLIN ID=67920 ]","CAS Number":"9/2/3148","ChEBI ID":"","Compound Name":"Verrucarin A","Ionization mode":"-","Mass":"502.2196","Retention Time":"1.1741667","Score":"92.23","KEGG ID":"C09746","MS1 Composite Spectrum":"(501.2123, 17099.44)(502.2146, 5685.93)(503.2155, 1397.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 O9","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"Zolazepam","Annotations":"Zolazepam [ C15 H15 F N4 O, overall=79.59, db=79.59, CAS ID=, METLIN ID=43373 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Zolazepam","Ionization mode":"-","Mass":"332.1261","Retention Time":"1.1993333","Score":"79.59","KEGG ID":"","MS1 Composite Spectrum":"(367.0953, 1061.11)(331.1222, 43398.74)(332.1263, 7896.04)(377.1248, 1707.0)(378.1263, 817.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 F N4 O","Frequency":"6","HMP ID":"","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III acid diol -1.3820001","Annotations":"(10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=44.52, db=44.52, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III acid diol -1.3820001","Ionization mode":"-","Mass":"158.0939","Retention Time":"1.3820001","Score":"44.52","KEGG ID":"C16506","MS1 Composite Spectrum":"(315.1804, 2059.27)(157.0869, 1473.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -2.0126","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=70.35, db=70.35, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -2.0126","Ionization mode":"-","Mass":"408.2869","Retention Time":"2.0126","Score":"70.35","KEGG ID":"","MS1 Composite Spectrum":"(443.2575, 1790.63)(407.2796, 4854.65)(408.2822, 1680.53)(467.2998, 1053.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate -2.2194","Annotations":"(R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=95.89, db=95.89, KEGG ID=C19675, METLIN ID=73285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-2,3-Dihydroxypropane-1-sulfonate -2.2194","Ionization mode":"-","Mass":"156.0095","Retention Time":"2.2194","Score":"95.89","KEGG ID":"C19675","MS1 Composite Spectrum":"(155.0022, 40489.56)(156.0059, 1953.56)(157.0027, 2192.4)(215.0207, 883.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-Lactate -2.9004","Annotations":"(R)-Lactate [ C3 H6 O3, overall=47.56, db=47.56, CAS ID=10326-41-7, KEGG ID=C00256, METLIN ID=63226 ]","CAS Number":"10326-41-7","ChEBI ID":"","Compound Name":"(R)-Lactate -2.9004","Ionization mode":"-","Mass":"90.0318","Retention Time":"2.9004","Score":"47.56","KEGG ID":"C00256","MS1 Composite Spectrum":"(179.0562, 3992.69)(225.0616, 3082.43)(89.0244, 3865.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"?-Glu-Cys","Annotations":"?-Glu-Cys [ C8 H14 N2 O5 S, overall=98.34, db=98.34, CAS ID=636-58-8, KEGG ID=C00669, METLIN ID=3379 ]","CAS Number":"636-58-8","ChEBI ID":"","Compound Name":"?-Glu-Cys","Ionization mode":"-","Mass":"296.0678","Retention Time":"6.0564","Score":"98.34","KEGG ID":"C00669","MS1 Composite Spectrum":"(295.0606, 39453.25)(296.0638, 4665.59)(297.0606, 2978.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dihexanoyl-sn-glycerol","Annotations":"1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=99.90, db=99.90, CAS ID=30403-47-5, METLIN ID=45140 ]","CAS Number":"30403-47-5","ChEBI ID":"","Compound Name":"1,2-Dihexanoyl-sn-glycerol","Ionization mode":"-","Mass":"288.1938","Retention Time":"1.6004","Score":"99.9","KEGG ID":"","MS1 Composite Spectrum":"(323.1632, 5464.75)(324.1674, 1055.75)(287.1865, 79976.68)(288.19, 13527.59)(289.1924, 1915.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1011.844@5.7032","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1011.844@5.7032","Ionization mode":"-","Mass":"1011.844","Retention Time":"5.7032","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1046.8176, 1554.43)(1010.836, 1622.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1066.3179@5.705","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1066.3179@5.705","Ionization mode":"-","Mass":"1066.3179","Retention Time":"5.705","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1065.3107, 2958.43)(1066.3076, 610.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1090.2483@1.0064","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1090.2483@1.0064","Ionization mode":"-","Mass":"1090.2483","Retention Time":"1.0064","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1089.2411, 2211.64)(1090.2432, 2334.96)(1091.2411, 3122.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane","Annotations":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=84.66, db=84.66, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ]","CAS Number":"60410-89-1","ChEBI ID":"","Compound Name":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane","Ionization mode":"-","Mass":"320.1986","Retention Time":"1.11","Score":"84.66","KEGG ID":"C09685","MS1 Composite Spectrum":"(319.1915, 15119.1)(320.1953, 3310.14)(379.2156, 1201.92)(365.1974, 1164.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"115.996@7.2314005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"115.996@7.2314005","Ionization mode":"-","Mass":"115.996","Retention Time":"7.2314005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(114.9891, 4694.85)(115.9905, 741.66)(116.9843, 2074.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1233.8005@5.6981993","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1233.8005@5.6981993","Ionization mode":"-","Mass":"1233.8005","Retention Time":"5.6981993","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1268.7717, 5879.51)(1269.773, 1616.17)(1270.7762, 595.8)(1232.7896, 973.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"126.9538@2.2904","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"126.9538@2.2904","Ionization mode":"-","Mass":"126.9538","Retention Time":"2.2904","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(125.9465, 4902.74)(126.9524, 866.71)(127.9441, 1811.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1274.4486@5.6968","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1274.4486@5.6968","Ionization mode":"-","Mass":"1274.4486","Retention Time":"5.6968","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1273.4438, 2220.48)(1274.4489, 899.0)(1319.442, 879.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1283.7968@5.6914","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1283.7968@5.6914","Ionization mode":"-","Mass":"1283.7968","Retention Time":"5.6914","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1318.7687, 1951.7)(1319.7667, 818.52)(1282.7837, 1572.53)","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=79.49, db=79.49, METLIN ID=45147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13,14-dihydro-15-keto Prostaglandin J2","Ionization mode":"-","Mass":"334.2139","Retention Time":"1.212","Score":"79.49","KEGG ID":"","MS1 Composite Spectrum":"(333.2067, 6877.06)(334.2105, 1838.22)(393.2275, 853.44)(379.2167, 665.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1302.1223@5.6942","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1302.1223@5.6942","Ionization mode":"-","Mass":"1302.1223","Retention Time":"5.6942","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1337.091, 2141.05)(1301.1119, 833.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1344.7728@5.6978","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1344.7728@5.6978","Ionization mode":"-","Mass":"1344.7728","Retention Time":"5.6978","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1343.7655, 1531.82)(1344.758, 1057.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1345.5323@2.2272","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1345.5323@2.2272","Ionization mode":"-","Mass":"1345.5323","Retention Time":"2.2272","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1344.5297, 1124.82)(1345.5319, 1248.47)(1346.5259, 1076.12)(1404.5446, 965.16)(1405.5369, 317.47)(1406.5448, 470.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1347.5338@2.3352","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1347.5338@2.3352","Ionization mode":"-","Mass":"1347.5338","Retention Time":"2.3352","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1346.5278, 956.21)(1347.5298, 1410.09)(1348.5238, 647.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1360.7631@5.6885996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1360.7631@5.6885996","Ionization mode":"-","Mass":"1360.7631","Retention Time":"5.6885996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1359.7559, 2004.62)(1360.7427, 745.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1374.5385@2.317","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1374.5385@2.317","Ionization mode":"-","Mass":"1374.5385","Retention Time":"2.317","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1373.5308, 1268.82)(1374.5334, 1069.99)(1375.5332, 919.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"13Z-octadecenoic acid","Annotations":"13Z-octadecenoic acid [ C18 H34 O2, overall=85.63, db=85.63, Lipid ID=LMFA01030290, METLIN ID=34954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13Z-octadecenoic acid","Ionization mode":"-","Mass":"282.2556","Retention Time":"1.076","Score":"85.63","KEGG ID":"","MS1 Composite Spectrum":"(563.5027, 1274.29)(281.2484, 8181.42)(282.2513, 1557.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O2","Frequency":"5","HMP ID":"","LMP ID":"LMFA01030290"},{"Metabolite":"1400.5417@2.3206","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1400.5417@2.3206","Ionization mode":"-","Mass":"1400.5417","Retention Time":"2.3206","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1399.5312, 1312.29)(1400.5294, 960.11)(1401.529, 1132.03)(1402.5271, 652.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1401.5435@2.2759998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1401.5435@2.2759998","Ionization mode":"-","Mass":"1401.5435","Retention Time":"2.2759998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1400.5363, 1379.45)(1401.533, 1240.8)(1402.5262, 1077.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1412.757@5.7002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1412.757@5.7002","Ionization mode":"-","Mass":"1412.757","Retention Time":"5.7002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1411.7538, 1824.27)(1412.7473, 1492.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1417.0372@2.2724","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1417.0372@2.2724","Ionization mode":"-","Mass":"1417.0372","Retention Time":"2.2724","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1416.03, 1703.51)(1417.0363, 755.7)(1418.0316, 731.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1423.0468@2.1992002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1423.0468@2.1992002","Ionization mode":"-","Mass":"1423.0468","Retention Time":"2.1992002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1422.0396, 1275.84)(1423.0352, 1144.0)(1424.038, 1584.02)(1425.0386, 0.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1474.0726@5.6902","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1474.0726@5.6902","Ionization mode":"-","Mass":"1474.0726","Retention Time":"5.6902","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1473.0682, 2064.55)(1474.053, 1398.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1483.4237@5.692","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1483.4237@5.692","Ionization mode":"-","Mass":"1483.4237","Retention Time":"5.692","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1518.3936, 1853.37)(1482.4089, 961.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1596.3997@5.6902003","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1596.3997@5.6902003","Ionization mode":"-","Mass":"1596.3997","Retention Time":"5.6902003","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1631.3732, 1471.07)(1632.3707, 996.03)(1595.3864, 1108.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1655.039@5.6951995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1655.039@5.6951995","Ionization mode":"-","Mass":"1655.039","Retention Time":"5.6951995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1654.0317, 1893.49)(1655.0361, 1013.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -1.1104","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=64.66, db=64.66, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -1.1104","Ionization mode":"-","Mass":"340.2071","Retention Time":"1.1104","Score":"64.66","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1998, 30075.04)(340.2032, 6470.37)(341.2022, 2665.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"198.8155@2.1","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"198.8155@2.1","Ionization mode":"-","Mass":"198.8155","Retention Time":"2.1","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(197.8082, 30240.87)(198.8084, 1156.7)(199.8052, 11681.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methylguanine","Annotations":"1-Methylguanine [ C6 H7 N5 O, overall=75.07, db=75.07, CAS ID=938-85-2, KEGG ID=C04152, METLIN ID=3778, HMP ID=HMDB03282 ]","CAS Number":"938-85-2","ChEBI ID":"","Compound Name":"1-Methylguanine","Ionization mode":"-","Mass":"165.0648","Retention Time":"3.875","Score":"75.07","KEGG ID":"C04152","MS1 Composite Spectrum":"(164.0575, 6603.78)(165.0615, 878.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N5 O","Frequency":"5","HMP ID":"HMDB03282","LMP ID":""},{"Metabolite":"2,4-Dichloro-3-oxoadipate -7.2812004","Annotations":"2,4-Dichloro-3-oxoadipate [ C6 H6 Cl2 O5, overall=60.16, db=60.16, KEGG ID=C18244, METLIN ID=72090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Dichloro-3-oxoadipate -7.2812004","Ionization mode":"-","Mass":"273.9661","Retention Time":"7.2812004","Score":"60.16","KEGG ID":"C18244","MS1 Composite Spectrum":"(272.9587, 6190.92)(273.9605, 2196.01)(274.9575, 2144.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 Cl2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2',5'-Dichloro-2-biphenylol -0.9906","Annotations":"2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=50.72, db=50.72, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ]","CAS Number":"53905-30-9","ChEBI ID":"","Compound Name":"2',5'-Dichloro-2-biphenylol -0.9906","Ionization mode":"-","Mass":"237.9938","Retention Time":"0.9906","Score":"50.72","KEGG ID":"C14736","MS1 Composite Spectrum":"(236.9865, 6805.96)(237.9896, 1542.81)(282.9945, 1512.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 Cl2 O","Frequency":"5","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=74.23, db=74.23, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid","Ionization mode":"-","Mass":"404.2548","Retention Time":"1.2552","Score":"74.23","KEGG ID":"","MS1 Composite Spectrum":"(439.2251, 1586.24)(403.2483, 8456.6)(404.2513, 2757.09)(449.252, 4011.16)(450.2557, 1033.08)(451.2641, 616.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol -1.2726","Annotations":"22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol [ C27 H44 O4, overall=55.49, db=55.49, Lipid ID=LMST03020297, METLIN ID=42232 ]","CAS Number":"","ChEBI ID":"","Compound Name":"22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol -1.2726","Ionization mode":"-","Mass":"478.3261","Retention Time":"1.2726","Score":"55.49","KEGG ID":"","MS1 Composite Spectrum":"(477.3187, 1631.62)(478.3215, 502.15)(479.3294, 965.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O4","Frequency":"5","HMP ID":"","LMP ID":"LMST03020297"},{"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=36.86, db=36.86, 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":"452.3129","Retention Time":"1.3418001","Score":"36.86","KEGG ID":"","MS1 Composite Spectrum":"(451.3041, 2276.49)(452.3085, 870.21)(511.3269, 5367.29)(512.3297, 2141.5)(513.3419, 1518.89)(497.3074, 692.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 F2 O3","Frequency":"5","HMP ID":"","LMP ID":"LMST03020145"},{"Metabolite":"295.8381@7.6472","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"295.8381@7.6472","Ionization mode":"-","Mass":"295.8381","Retention Time":"7.6472","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(294.8312, 4278.01)(295.8314, 1122.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-2-deoxyisochorismate -5.6849995","Annotations":"2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=44.00, db=44.00, KEGG ID=C18054, METLIN ID=72009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-2-deoxyisochorismate -5.6849995","Ionization mode":"-","Mass":"225.062","Retention Time":"5.6849995","Score":"44","KEGG ID":"C18054","MS1 Composite Spectrum":"(224.0545, 3398.55)(225.057, 397.9)(226.0509, 408.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3?,5?-Tetrahydronorethindrone glucuronide","Annotations":"3?,5?-Tetrahydronorethindrone glucuronide [ C26 H38 O8, overall=92.53, db=92.53, CAS ID=, METLIN ID=1058 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,5?-Tetrahydronorethindrone glucuronide","Ionization mode":"-","Mass":"478.256","Retention Time":"2.2183998","Score":"92.53","KEGG ID":"","MS1 Composite Spectrum":"(513.226, 15875.22)(514.2295, 4944.05)(515.2252, 5982.46)(516.2286, 1622.6)(477.249, 15879.53)(478.2523, 5409.16)(479.2591, 589.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O8","Frequency":"5","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=95.96, db=95.96, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid","Ionization mode":"-","Mass":"406.2713","Retention Time":"1.3524001","Score":"95.96","KEGG ID":"","MS1 Composite Spectrum":"(441.2399, 4528.37)(442.2435, 1444.31)(405.2642, 24208.25)(406.2677, 6992.15)(407.276, 1140.98)(465.2849, 1434.33)(451.27, 3057.26)(452.2716, 1417.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"314.9509@1.5118","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"314.9509@1.5118","Ionization mode":"-","Mass":"314.9509","Retention Time":"1.5118","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(313.9437, 7278.07)(314.9448, 2509.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"356.1657@1.077","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"356.1657@1.077","Ionization mode":"-","Mass":"356.1657","Retention Time":"1.077","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(355.1585, 2786.63)(356.1643, 1410.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"3a,7b,12a-Trihydroxyoxocholanyl-Glycine","Annotations":"3a,7b,12a-Trihydroxyoxocholanyl-Glycine [ C26 H43 N O6, overall=56.54, db=56.54, CAS ID=68753-51-5, METLIN ID=58003, HMP ID=HMDB00331 ]","CAS Number":"68753-51-5","ChEBI ID":"","Compound Name":"3a,7b,12a-Trihydroxyoxocholanyl-Glycine","Ionization mode":"-","Mass":"465.3096","Retention Time":"1.1098","Score":"56.54","KEGG ID":"","MS1 Composite Spectrum":"(464.3023, 1852.14)(465.3063, 1373.78)(466.2978, 895.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O6","Frequency":"5","HMP ID":"HMDB00331","LMP ID":""},{"Metabolite":"3-hydroxy-suberic acid","Annotations":"3-hydroxy-suberic acid [ C8 H14 O5, overall=74.95, db=74.95, Lipid ID=LMFA01170093, METLIN ID=74936, HMP ID=HMDB00325 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-suberic acid","Ionization mode":"-","Mass":"190.0843","Retention Time":"2.1338","Score":"74.95","KEGG ID":"","MS1 Composite Spectrum":"(189.0772, 5406.62)(190.0817, 796.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5","Frequency":"5","HMP ID":"HMDB00325","LMP ID":"LMFA01170093"},{"Metabolite":"3-oxo-nonanoic acid","Annotations":"3-oxo-nonanoic acid [ C9 H16 O3, overall=21.18, db=21.18, METLIN ID=35844 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-oxo-nonanoic acid","Ionization mode":"-","Mass":"172.1074","Retention Time":"1.1728","Score":"21.18","KEGG ID":"","MS1 Composite Spectrum":"(343.2086, 884.02)(171.1, 3062.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"436.2896@1.2592","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"436.2896@1.2592","Ionization mode":"-","Mass":"436.2896","Retention Time":"1.2592","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(435.2823, 6576.87)(436.284, 1943.0)(437.2905, 11637.46)(438.2932, 3201.33)(439.2966, 956.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -2.4002001","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=83.92, db=83.92, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -2.4002001","Ionization mode":"-","Mass":"161.0479","Retention Time":"2.4002001","Score":"83.92","KEGG ID":"C16716","MS1 Composite Spectrum":"(367.0903, 631.48)(160.0406, 13646.03)(161.0442, 1816.89)(357.0656, 1209.32)(206.0474, 895.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyfurano[2'',3'':6,7]aurone -2.9708","Annotations":"4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=65.52, db=65.52, Lipid ID=LMPK12130024, METLIN ID=52439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxyfurano[2'',3'':6,7]aurone -2.9708","Ionization mode":"-","Mass":"278.0576","Retention Time":"2.9708","Score":"65.52","KEGG ID":"","MS1 Composite Spectrum":"(277.0503, 10891.98)(278.0535, 1030.9)(279.0499, 1043.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 O4","Frequency":"5","HMP ID":"","LMP ID":"LMPK12130024"},{"Metabolite":"4-Hydroxyfurano[2'',3'':6,7]aurone -3.3066","Annotations":"4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=72.65, db=72.65, Lipid ID=LMPK12130024, METLIN ID=52439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Hydroxyfurano[2'',3'':6,7]aurone -3.3066","Ionization mode":"-","Mass":"278.0576","Retention Time":"3.3066","Score":"72.65","KEGG ID":"","MS1 Composite Spectrum":"(277.0502, 9003.81)(278.0527, 1228.65)(279.051, 803.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 O4","Frequency":"5","HMP ID":"","LMP ID":"LMPK12130024"},{"Metabolite":"4-Hydroxyphenyllactic acid","Annotations":"4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=65.58, db=65.58, CAS ID=6482-98-0, METLIN ID=34515 ]","CAS Number":"6482-98-0","ChEBI ID":"","Compound Name":"4-Hydroxyphenyllactic acid","Ionization mode":"-","Mass":"182.0576","Retention Time":"1.2494","Score":"65.58","KEGG ID":"","MS1 Composite Spectrum":"(363.111, 1160.52)(181.0508, 5816.95)(182.0533, 1234.94)(241.0725, 624.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"5","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=62.08, db=62.08, Lipid ID=LMPK12140637, METLIN ID=53114 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone","Ionization mode":"-","Mass":"362.1032","Retention Time":"1.2418001","Score":"62.08","KEGG ID":"","MS1 Composite Spectrum":"(361.0959, 3978.74)(362.0987, 905.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O8","Frequency":"5","HMP ID":"","LMP ID":"LMPK12140637"},{"Metabolite":"5?-Cholestane-3?,6?,7?,25,26-pentol","Annotations":"5?-Cholestane-3?,6?,7?,25,26-pentol [ C27 H48 O5, overall=61.88, db=61.88, METLIN ID=43041 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cholestane-3?,6?,7?,25,26-pentol","Ionization mode":"-","Mass":"498.3539","Retention Time":"1.2906001","Score":"61.88","KEGG ID":"","MS1 Composite Spectrum":"(497.3463, 1555.72)(498.3509, 1201.94)(499.3593, 1297.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"522.0902@1.0776","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"522.0902@1.0776","Ionization mode":"-","Mass":"522.0902","Retention Time":"1.0776","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(521.086, 1298.92)(522.0843, 775.88)(523.0821, 792.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"619.7578@5.773","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"619.7578@5.773","Ionization mode":"-","Mass":"619.7578","Retention Time":"5.773","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1238.5082, 703.97)(1239.5105, 749.42)(618.7519, 1654.62)(619.7553, 782.74)(1274.4825, 665.56)(1275.4888, 764.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"656.1661@1.0322001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"656.1661@1.0322001","Ionization mode":"-","Mass":"656.1661","Retention Time":"1.0322001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(655.1588, 3878.74)(656.159, 4018.64)(657.1574, 2716.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"692.2482@1.4543998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"692.2482@1.4543998","Ionization mode":"-","Mass":"692.2482","Retention Time":"1.4543998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(691.2447, 1304.71)(692.2489, 920.68)(693.2565, 1048.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"6-Methylmercaptopurine -3.3528","Annotations":"6-Methylmercaptopurine [ C6 H6 N4 S, overall=72.77, db=72.77, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ]","CAS Number":"50-66-8","ChEBI ID":"","Compound Name":"6-Methylmercaptopurine -3.3528","Ionization mode":"-","Mass":"212.0358","Retention Time":"3.3528","Score":"72.77","KEGG ID":"C16614","MS1 Composite Spectrum":"(211.0285, 11983.64)(212.0314, 1313.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"6-Sialyl-N-acetyllactosamine","Annotations":"6-Sialyl-N-acetyllactosamine [ C25 H42 N2 O19, overall=62.41, db=62.41, 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":"720.2454","Retention Time":"1.0754","Score":"62.41","KEGG ID":"","MS1 Composite Spectrum":"(719.2385, 3629.89)(720.2425, 1253.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 N2 O19","Frequency":"5","HMP ID":"HMDB06584","LMP ID":""},{"Metabolite":"71.9534@2.2518","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"71.9534@2.2518","Ionization mode":"-","Mass":"71.9534","Retention Time":"2.2518","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(106.9226, 1467.08)(70.9461, 8918.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=91.93, db=91.93, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid","Ionization mode":"-","Mass":"144.0787","Retention Time":"1.4223999","Score":"91.93","KEGG ID":"C16590","MS1 Composite Spectrum":"(287.1495, 1687.41)(143.0714, 40704.49)(144.0745, 3398.79)(145.0811, 1735.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"80.9646@5.4126","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"80.9646@5.4126","Ionization mode":"-","Mass":"80.9646","Retention Time":"5.4126","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(79.9573, 42755.13)(80.963, 850.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"8-Hydroxyprochlorperazine glucuronide","Annotations":"8-Hydroxyprochlorperazine glucuronide [ C26 H32 Cl N3 O7 S, overall=39.11, db=39.11, CAS ID=, METLIN ID=2118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Hydroxyprochlorperazine glucuronide","Ionization mode":"-","Mass":"565.1618","Retention Time":"1.6295999","Score":"39.11","KEGG ID":"","MS1 Composite Spectrum":"(564.1535, 2809.91)(565.159, 1247.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 Cl N3 O7 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Acamprosate -5.9867997","Annotations":"Acamprosate [ C5 H11 N O4 S, overall=95.36, db=95.36, CAS ID=77337-76-9, METLIN ID=753 ]","CAS Number":"77337-76-9","ChEBI ID":"","Compound Name":"Acamprosate -5.9867997","Ionization mode":"-","Mass":"227.0461","Retention Time":"5.9867997","Score":"95.36","KEGG ID":"","MS1 Composite Spectrum":"(226.0395, 20457.53)(227.0415, 1956.66)(228.0401, 1083.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Acetic acid -2.8195999","Annotations":"Acetic acid [ C2 H4 O2, overall=59.78, db=59.78, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ]","CAS Number":"64-19-7","ChEBI ID":"","Compound Name":"Acetic acid -2.8195999","Ionization mode":"-","Mass":"60.0211","Retention Time":"2.8195999","Score":"59.78","KEGG ID":"C00033","MS1 Composite Spectrum":"(179.056, 4413.51)(180.0612, 837.49)(59.0138, 2979.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 O2","Frequency":"5","HMP ID":"HMDB00042","LMP ID":"LMFA01010002"},{"Metabolite":"Acetylcorynoline","Annotations":"Acetylcorynoline [ C23 H23 N O6, overall=75.77, db=75.77, CAS ID=18797-80-3, METLIN ID=73548 ]","CAS Number":"18797-80-3","ChEBI ID":"","Compound Name":"Acetylcorynoline","Ionization mode":"-","Mass":"455.1586","Retention Time":"0.919","Score":"75.77","KEGG ID":"","MS1 Composite Spectrum":"(454.1513, 6105.54)(455.1557, 1829.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H23 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Anibine","Annotations":"Anibine [ C11 H9 N O3, overall=37.35, db=37.35, CAS ID=643-91-4, KEGG ID=C10127, METLIN ID=68135 ]","CAS Number":"643-91-4","ChEBI ID":"","Compound Name":"Anibine","Ionization mode":"-","Mass":"203.0565","Retention Time":"6.0309997","Score":"37.35","KEGG ID":"C10127","MS1 Composite Spectrum":"(202.0489, 1830.72)(248.0549, 2598.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"APC","Annotations":"APC [ C33 H38 N4 O8, overall=59.95, db=59.95, KEGG ID=C16542, METLIN ID=71230 ]","CAS Number":"","ChEBI ID":"","Compound Name":"APC","Ionization mode":"-","Mass":"618.2659","Retention Time":"1.3873999","Score":"59.95","KEGG ID":"C16542","MS1 Composite Spectrum":"(617.2627, 1879.59)(618.2637, 1012.36)(619.2793, 477.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N4 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=85.68, db=85.68, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine","Ionization mode":"-","Mass":"262.1678","Retention Time":"2.1355999","Score":"85.68","KEGG ID":"C10754","MS1 Composite Spectrum":"(261.1606, 11070.74)(262.1634, 1690.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Cys","Annotations":"Asp Cys [ C7 H12 N2 O5 S, overall=89.43, db=89.43, METLIN ID=23954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Cys","Ionization mode":"-","Mass":"236.047","Retention Time":"5.7468004","Score":"89.43","KEGG ID":"","MS1 Composite Spectrum":"(235.0398, 16223.15)(236.0436, 2111.37)(237.037, 1638.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Astaxanthin glucoside","Annotations":"Astaxanthin glucoside [ C41 H54 O4, overall=53.81, db=53.81, Lipid ID=LMPR01070015, CAS ID=, METLIN ID=41285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Astaxanthin glucoside","Ionization mode":"-","Mass":"610.4004","Retention Time":"1.3782","Score":"53.81","KEGG ID":"","MS1 Composite Spectrum":"(609.3931, 2438.49)(610.3954, 650.02)(611.4075, 3541.17)(612.4098, 1907.02)(613.4078, 1692.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H54 O4","Frequency":"5","HMP ID":"","LMP ID":"LMPR01070015"},{"Metabolite":"Bryostatin 1","Annotations":"Bryostatin 1 [ C47 H68 O17, overall=45.42, db=45.42, CAS ID=83314-01-6, KEGG ID=C05149, METLIN ID=66296 ]","CAS Number":"83314-01-6","ChEBI ID":"","Compound Name":"Bryostatin 1","Ionization mode":"-","Mass":"964.4615","Retention Time":"1.0366","Score":"45.42","KEGG ID":"C05149","MS1 Composite Spectrum":"(963.4546, 6236.92)(964.4586, 3197.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H68 O17","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H12 O4 S3","Annotations":"[ C10 H12 O4 S3, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H12 O4 S3","Ionization mode":"-","Mass":"291.9867","Retention Time":"2.2164","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(290.9826, 1627.78)(336.9839, 1692.99)(337.9895, 769.41)(338.9879, 726.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O4 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H20 O S4 -2.7991998","Annotations":"[ C10 H20 O S4, overall=38.38, db=0.00, mfg=76.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H20 O S4 -2.7991998","Ionization mode":"-","Mass":"284.0375","Retention Time":"2.7991998","Score":"38.38","KEGG ID":"","MS1 Composite Spectrum":"(319.0067, 4881.1)(283.0303, 6042.54)(284.0342, 1305.5)(285.0366, 1396.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O S4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H9 Cl N2 O S","Annotations":"[ C10 H9 Cl N2 O S, overall=31.95, db=0.00, mfg=63.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H9 Cl N2 O S","Ionization mode":"-","Mass":"240.0103","Retention Time":"1.0764","Score":"31.95","KEGG ID":"","MS1 Composite Spectrum":"(239.0033, 3224.17)(240.0125, 792.45)(241.0032, 1031.83)(299.0273, 4927.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 Cl N2 O S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H Cl3 N4 O8 S4","Annotations":"[ C11 H Cl3 N4 O8 S4, overall=23.58, db=0.00, mfg=47.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H Cl3 N4 O8 S4","Ionization mode":"-","Mass":"549.7733","Retention Time":"5.7730002","Score":"23.58","KEGG ID":"","MS1 Composite Spectrum":"(1158.5568, 1034.7)(1144.552, 782.64)(548.7665, 2814.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H Cl3 N4 O8 S4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H Cl3 O7 S","Annotations":"[ C11 H Cl3 O7 S, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H Cl3 O7 S","Ionization mode":"-","Mass":"381.8504","Retention Time":"5.7698","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(822.7153, 1648.64)(380.8435, 1749.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H Cl3 O7 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H12 Cl N","Annotations":"[ C12 H12 Cl N, overall=23.66, db=0.00, mfg=47.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H12 Cl N","Ionization mode":"-","Mass":"205.0644","Retention Time":"2.8642","Score":"23.66","KEGG ID":"","MS1 Composite Spectrum":"(240.0337, 1929.01)(204.0588, 2535.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 Cl N","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H21 N5 O12 S","Annotations":"[ C13 H21 N5 O12 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H21 N5 O12 S","Ionization mode":"-","Mass":"471.0905","Retention Time":"2.8618","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(506.0598, 1437.83)(470.0835, 2953.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N5 O12 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H8 N7","Annotations":"[ C13 H8 N7, overall=38.10, db=0.00, mfg=76.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H8 N7","Ionization mode":"-","Mass":"262.0843","Retention Time":"1.1832001","Score":"38.1","KEGG ID":"","MS1 Composite Spectrum":"(297.0528, 1027.93)(261.0772, 3961.37)(262.0784, 920.97)(307.083, 834.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 N7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H2 N4 O3 S","Annotations":"[ C14 H2 N4 O3 S, overall=32.08, db=0.00, mfg=64.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H2 N4 O3 S","Ionization mode":"-","Mass":"305.9854","Retention Time":"2.7793999","Score":"32.08","KEGG ID":"","MS1 Composite Spectrum":"(304.9778, 4490.55)(305.979, 1206.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H2 N4 O3 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H28 N3 O13","Annotations":"[ C14 H28 N3 O13, overall=48.72, db=0.00, mfg=97.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H28 N3 O13","Ionization mode":"-","Mass":"446.163","Retention Time":"5.6718","Score":"48.72","KEGG ID":"","MS1 Composite Spectrum":"(445.1557, 36206.43)(446.1587, 5844.46)(447.1596, 2048.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H28 N3 O13","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H Cl N O9 S5","Annotations":"[ C15 H Cl N O9 S5, overall=19.11, db=0.00, mfg=38.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H Cl N O9 S5","Ionization mode":"-","Mass":"533.7991","Retention Time":"5.7725997","Score":"19.11","KEGG ID":"","MS1 Composite Spectrum":"(1066.5865, 515.0)(532.7918, 3760.39)(533.7965, 871.8)(534.7901, 1284.17)(1102.5668, 626.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H Cl N O9 S5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H N O5","Annotations":"[ C15 H N O5, overall=31.95, db=0.00, mfg=63.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H N O5","Ionization mode":"-","Mass":"274.9865","Retention Time":"2.7534","Score":"31.95","KEGG ID":"","MS1 Composite Spectrum":"(309.9558, 586.03)(273.9784, 3909.93)(274.9806, 1188.2)(334.0005, 2469.98)(335.0028, 1447.55)(319.985, 5953.42)(320.9975, 2111.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H22 N5 O4","Annotations":"[ C15 H22 N5 O4, overall=44.36, db=0.00, mfg=88.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H22 N5 O4","Ionization mode":"-","Mass":"336.1675","Retention Time":"2.4138","Score":"44.36","KEGG ID":"","MS1 Composite Spectrum":"(371.1364, 6806.69)(372.1383, 1572.07)(373.1348, 2461.21)(335.1611, 4123.13)(336.1655, 1015.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N5 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H4 N O2 S3","Annotations":"[ C15 H4 N O2 S3, overall=41.31, db=0.00, mfg=82.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H4 N O2 S3","Ionization mode":"-","Mass":"325.9401","Retention Time":"1.0738","Score":"41.31","KEGG ID":"","MS1 Composite Spectrum":"(324.9327, 3573.57)(325.9406, 677.06)(326.9293, 756.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H4 N O2 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H4 N4 O5 S2","Annotations":"[ C15 H4 N4 O5 S2, overall=45.08, db=0.00, mfg=90.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H4 N4 O5 S2","Ionization mode":"-","Mass":"383.9621","Retention Time":"2.7944","Score":"45.08","KEGG ID":"","MS1 Composite Spectrum":"(382.9548, 4814.3)(383.957, 1240.88)(384.9517, 533.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H4 N4 O5 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H N2 O4 S","Annotations":"[ C16 H N2 O4 S, overall=46.47, db=0.00, mfg=92.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H N2 O4 S","Ionization mode":"-","Mass":"316.9659","Retention Time":"1.5056001","Score":"46.47","KEGG ID":"","MS1 Composite Spectrum":"(315.9587, 19052.09)(316.9599, 4355.78)(317.9579, 1612.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H N2 O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H11 N11 O6","Annotations":"[ C16 H11 N11 O6, overall=39.49, db=0.00, mfg=78.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H11 N11 O6","Ionization mode":"-","Mass":"453.0887","Retention Time":"0.83480006","Score":"39.49","KEGG ID":"","MS1 Composite Spectrum":"(452.0815, 4223.12)(453.0827, 1058.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H11 N11 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 N O3 S3","Annotations":"[ C16 H3 N O3 S3, overall=44.18, db=0.00, mfg=88.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 N O3 S3","Ionization mode":"-","Mass":"352.9265","Retention Time":"1.1062","Score":"44.18","KEGG ID":"","MS1 Composite Spectrum":"(351.9192, 16063.78)(352.9217, 3249.58)(353.9192, 1800.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 N O3 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 N S2","Annotations":"[ C16 H3 N S2, overall=32.69, db=0.00, mfg=65.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 N S2","Ionization mode":"-","Mass":"272.9714","Retention Time":"1.8402001","Score":"32.69","KEGG ID":"","MS1 Composite Spectrum":"(271.964, 9085.06)(272.9657, 1655.21)(317.9701, 2411.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 N S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C16-OH Sulfatide","Annotations":"C16-OH Sulfatide [ C40 H77 N O12 S, overall=83.23, db=83.23, Lipid ID=LMSP06020003, METLIN ID=41624 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16-OH Sulfatide","Ionization mode":"-","Mass":"795.5158","Retention Time":"0.9912001","Score":"83.23","KEGG ID":"","MS1 Composite Spectrum":"(794.5083, 4264.12)(795.5122, 1938.48)(796.5187, 1039.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H77 N O12 S","Frequency":"5","HMP ID":"","LMP ID":"LMSP06020003"},{"Metabolite":"C17 H2 Cl S2","Annotations":"[ C17 H2 Cl S2, overall=33.58, db=0.00, mfg=67.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 Cl S2","Ionization mode":"-","Mass":"304.928","Retention Time":"2.8335998","Score":"33.58","KEGG ID":"","MS1 Composite Spectrum":"(339.8975, 5333.95)(340.905, 769.53)(341.8947, 3899.89)(342.9037, 253.15)(303.9205, 5734.86)(304.9236, 636.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 Cl S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H32 N5 S","Annotations":"[ C17 H32 N5 S, overall=37.60, db=0.00, mfg=75.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H32 N5 S","Ionization mode":"-","Mass":"338.2392","Retention Time":"1.183","Score":"37.6","KEGG ID":"","MS1 Composite Spectrum":"(337.2307, 5159.16)(338.2336, 1225.31)(397.2495, 518.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H32 N5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H35 N O15 S","Annotations":"[ C17 H35 N O15 S, overall=49.33, db=0.00, mfg=98.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H35 N O15 S","Ionization mode":"-","Mass":"525.1721","Retention Time":"5.4136","Score":"49.33","KEGG ID":"","MS1 Composite Spectrum":"(524.1651, 18578.06)(525.1685, 3981.07)(526.1662, 1793.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N O15 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H N2 O4","Annotations":"[ C19 H N2 O4, overall=34.71, db=0.00, mfg=69.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H N2 O4","Ionization mode":"-","Mass":"320.9923","Retention Time":"2.7828","Score":"34.71","KEGG ID":"","MS1 Composite Spectrum":"(319.985, 8206.54)(320.9999, 2491.54)(321.9904, 944.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H17 Cl3 N O8","Annotations":"[ C19 H17 Cl3 N O8, overall=45.79, db=0.00, mfg=91.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H17 Cl3 N O8","Ionization mode":"-","Mass":"492.0021","Retention Time":"1.4282","Score":"45.79","KEGG ID":"","MS1 Composite Spectrum":"(490.9948, 2306.06)(491.9994, 584.39)(492.9915, 2576.05)(493.9975, 638.04)(494.9871, 1031.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H17 Cl3 N O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H18 N O11","Annotations":"[ C19 H18 N O11, overall=49.35, db=0.00, mfg=98.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H18 N O11","Ionization mode":"-","Mass":"436.0879","Retention Time":"1.6011999","Score":"49.35","KEGG ID":"","MS1 Composite Spectrum":"(471.0571, 1000.78)(435.0806, 13373.78)(436.084, 3158.13)(437.0859, 754.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 N O11","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H5 N5 O2 S2","Annotations":"[ C19 H5 N5 O2 S2, overall=45.52, db=0.00, mfg=91.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H5 N5 O2 S2","Ionization mode":"-","Mass":"398.988","Retention Time":"1.3091999","Score":"45.52","KEGG ID":"","MS1 Composite Spectrum":"(397.9805, 7492.73)(398.9829, 1585.7)(399.9829, 686.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H5 N5 O2 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H4 N O22 S2","Annotations":"[ C20 H4 N O22 S2, overall=29.08, db=0.00, mfg=58.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H4 N O22 S2","Ionization mode":"-","Mass":"673.8677","Retention Time":"5.7332","Score":"29.08","KEGG ID":"","MS1 Composite Spectrum":"(1346.7415, 834.45)(1347.735, 785.46)(1392.7355, 978.6)(672.8577, 4323.43)(673.8606, 831.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H4 N O22 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H20 N4 O5 S2","Annotations":"[ C21 H20 N4 O5 S2, overall=45.50, db=0.00, mfg=91.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H20 N4 O5 S2","Ionization mode":"-","Mass":"472.0872","Retention Time":"2.769","Score":"45.5","KEGG ID":"","MS1 Composite Spectrum":"(507.0567, 2410.56)(508.0567, 1820.66)(509.053, 1263.85)(471.0805, 5816.7)(472.0823, 1531.76)(473.0838, 818.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 N4 O5 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H10 N O6","Annotations":"[ C22 H10 N O6, overall=40.59, db=0.00, mfg=81.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H10 N O6","Ionization mode":"-","Mass":"384.0508","Retention Time":"0.8146","Score":"40.59","KEGG ID":"","MS1 Composite Spectrum":"(383.0437, 21250.38)(384.0472, 4295.05)(443.0687, 971.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H10 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H19 Cl N2 O3","Annotations":"[ C22 H19 Cl N2 O3, overall=39.39, db=0.00, mfg=78.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H19 Cl N2 O3","Ionization mode":"-","Mass":"394.1097","Retention Time":"2.8792","Score":"39.39","KEGG ID":"","MS1 Composite Spectrum":"(429.0803, 1442.89)(393.1025, 2770.68)(394.106, 942.11)(395.0987, 1079.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H19 Cl N2 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H31 N8 O2 S","Annotations":"[ C23 H31 N8 O2 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H31 N8 O2 S","Ionization mode":"-","Mass":"483.232","Retention Time":"1.1092","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(518.2085, 624.36)(482.2254, 5374.64)(542.2429, 1049.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N8 O2 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H11 N2 S","Annotations":"[ C25 H11 N2 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H11 N2 S","Ionization mode":"-","Mass":"371.0634","Retention Time":"6.2397995","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(406.0337, 3040.63)(370.0528, 1434.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H11 N2 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H55 Cl N4 O4 S3","Annotations":"[ C25 H55 Cl N4 O4 S3, overall=26.39, db=0.00, mfg=52.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H55 Cl N4 O4 S3","Ionization mode":"-","Mass":"606.3044","Retention Time":"3.5104","Score":"26.39","KEGG ID":"","MS1 Composite Spectrum":"(641.274, 1155.18)(605.2971, 4272.92)(606.2999, 1891.35)(607.3128, 2724.77)(608.3157, 1208.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H55 Cl N4 O4 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H57 N8 O3 S5","Annotations":"[ C25 H57 N8 O3 S5, overall=24.96, db=0.00, mfg=49.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H57 N8 O3 S5","Ionization mode":"-","Mass":"677.3136","Retention Time":"1.4504","Score":"24.96","KEGG ID":"","MS1 Composite Spectrum":"(676.3063, 2396.39)(677.3216, 881.75)(678.3198, 840.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H57 N8 O3 S5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H4 N2 O5","Annotations":"[ C27 H4 N2 O5, overall=33.43, db=0.00, mfg=66.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H4 N2 O5","Ionization mode":"-","Mass":"436.0141","Retention Time":"1.109","Score":"33.43","KEGG ID":"","MS1 Composite Spectrum":"(435.0069, 2650.06)(436.0047, 906.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H4 N2 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H14 N2 O","Annotations":"[ C28 H14 N2 O, overall=40.11, db=0.00, mfg=80.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H14 N2 O","Ionization mode":"-","Mass":"394.1101","Retention Time":"2.7724","Score":"40.11","KEGG ID":"","MS1 Composite Spectrum":"(429.0795, 1159.25)(393.1028, 3621.24)(394.1066, 974.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H14 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H36 N3 S3","Annotations":"[ C28 H36 N3 S3, overall=32.75, db=0.00, mfg=65.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H36 N3 S3","Ionization mode":"-","Mass":"510.2049","Retention Time":"1.119","Score":"32.75","KEGG ID":"","MS1 Composite Spectrum":"(509.1976, 2785.76)(510.2054, 1143.52)(511.2046, 863.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 N3 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C3 Cl3 N S","Annotations":"[ C3 Cl3 N S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 Cl3 N S","Ionization mode":"-","Mass":"186.8808","Retention Time":"2.0982","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(221.8495, 4102.38)(222.8506, 997.98)(223.849, 2747.89)(185.8759, 1781.47)(231.8799, 1235.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 Cl3 N S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H4 Cl N3","Annotations":"[ C3 H4 Cl N3, overall=23.74, db=0.00, mfg=47.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H4 Cl N3","Ionization mode":"-","Mass":"117.0108","Retention Time":"2.1276","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(233.0113, 2824.48)(151.9807, 1139.1)(116.0041, 2971.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H4 Cl N3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H52 N3 O11 S2","Annotations":"[ C30 H52 N3 O11 S2, overall=45.87, db=0.00, mfg=91.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H52 N3 O11 S2","Ionization mode":"-","Mass":"694.3042","Retention Time":"2.9115999","Score":"45.87","KEGG ID":"","MS1 Composite Spectrum":"(693.2969, 3291.66)(694.2996, 1122.09)(695.3, 686.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 N3 O11 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H10 Cl2 N4 O3","Annotations":"[ C32 H10 Cl2 N4 O3, overall=38.31, db=0.00, mfg=76.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H10 Cl2 N4 O3","Ionization mode":"-","Mass":"568.0098","Retention Time":"1.4266","Score":"38.31","KEGG ID":"","MS1 Composite Spectrum":"(567.0036, 2181.3)(568.0072, 990.74)(569.0007, 2084.04)(570.0213, 604.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H10 Cl2 N4 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H46 N3 O9","Annotations":"[ C32 H46 N3 O9, overall=48.77, db=0.00, mfg=97.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H46 N3 O9","Ionization mode":"-","Mass":"616.3228","Retention Time":"1.478","Score":"48.77","KEGG ID":"","MS1 Composite Spectrum":"(651.29, 1690.66)(615.3157, 8299.44)(616.3188, 3011.96)(617.3218, 918.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H46 N3 O9","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H9 N O2 S","Annotations":"[ C32 H9 N O2 S, overall=44.62, db=0.00, mfg=89.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H9 N O2 S","Ionization mode":"-","Mass":"471.038","Retention Time":"1.478","Score":"44.62","KEGG ID":"","MS1 Composite Spectrum":"(470.0299, 6026.0)(471.0334, 2185.08)(472.0333, 791.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H9 N O2 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H72 N9 O3 S","Annotations":"[ C33 H72 N9 O3 S, overall=47.72, db=0.00, mfg=95.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H72 N9 O3 S","Ionization mode":"-","Mass":"674.5474","Retention Time":"1.1052","Score":"47.72","KEGG ID":"","MS1 Composite Spectrum":"(709.5167, 882.9)(673.5402, 5214.19)(674.5442, 2016.0)(675.5422, 820.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H72 N9 O3 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H48 N O11 S","Annotations":"[ C34 H48 N O11 S, overall=42.68, db=0.00, mfg=85.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H48 N O11 S","Ionization mode":"-","Mass":"678.2929","Retention Time":"6.0568","Score":"42.68","KEGG ID":"","MS1 Composite Spectrum":"(677.2865, 1452.61)(723.2915, 3739.69)(724.2975, 1491.8)(725.2981, 792.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H48 N O11 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H70 N9 O5 S2","Annotations":"[ C34 H70 N9 O5 S2, overall=45.08, db=0.00, mfg=90.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H70 N9 O5 S2","Ionization mode":"-","Mass":"748.4934","Retention Time":"1.6896","Score":"45.08","KEGG ID":"","MS1 Composite Spectrum":"(747.4862, 3748.92)(748.4886, 1380.46)(749.4893, 791.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H70 N9 O5 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H33 N O S2","Annotations":"[ C35 H33 N O S2, overall=39.73, db=0.00, mfg=79.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H33 N O S2","Ionization mode":"-","Mass":"547.1999","Retention Time":"1.4793999","Score":"39.73","KEGG ID":"","MS1 Composite Spectrum":"(546.1917, 5472.16)(547.1946, 2381.14)(548.2015, 1383.88)(606.2178, 843.46)(607.2152, 645.39)(592.1999, 1755.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H33 N O S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H N2 O27 S","Annotations":"[ C37 H N2 O27 S, overall=21.65, db=0.00, mfg=43.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H N2 O27 S","Ionization mode":"-","Mass":"936.8488","Retention Time":"5.6682","Score":"21.65","KEGG ID":"","MS1 Composite Spectrum":"(935.8415, 2990.8)(936.8322, 1116.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H N2 O27 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H80 Cl N4 O","Annotations":"[ C37 H80 Cl N4 O, overall=37.22, db=0.00, mfg=74.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H80 Cl N4 O","Ionization mode":"-","Mass":"631.6016","Retention Time":"3.6223998","Score":"37.22","KEGG ID":"","MS1 Composite Spectrum":"(630.5943, 1892.03)(631.599, 1063.37)(632.5932, 978.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H80 Cl N4 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H83 N O4","Annotations":"[ C40 H83 N O4, overall=31.09, db=0.00, mfg=62.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H83 N O4","Ionization mode":"-","Mass":"641.6314","Retention Time":"3.646","Score":"31.09","KEGG ID":"","MS1 Composite Spectrum":"(640.6242, 6740.11)(641.6284, 4026.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H83 N O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H63 N24 O6","Annotations":"[ C41 H63 N24 O6, overall=29.33, db=0.00, mfg=58.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H63 N24 O6","Ionization mode":"-","Mass":"987.5352","Retention Time":"1.0392001","Score":"29.33","KEGG ID":"","MS1 Composite Spectrum":"(986.5279, 7346.17)(987.5346, 4300.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H63 N24 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H21 N3 O","Annotations":"[ C42 H21 N3 O, overall=34.50, db=0.00, mfg=69.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H21 N3 O","Ionization mode":"-","Mass":"583.1671","Retention Time":"1.4768","Score":"34.5","KEGG ID":"","MS1 Composite Spectrum":"(582.1611, 2287.16)(583.1635, 1120.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H21 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H25 N24 O S2","Annotations":"[ C42 H25 N24 O S2, overall=31.98, db=0.00, mfg=63.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H25 N24 O S2","Ionization mode":"-","Mass":"945.2094","Retention Time":"1.0132","Score":"31.98","KEGG ID":"","MS1 Composite Spectrum":"(944.2021, 2896.81)(945.1995, 1858.13)(946.1941, 1115.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H25 N24 O S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H45 N4 S4","Annotations":"[ C42 H45 N4 S4, overall=42.12, db=0.00, mfg=84.25 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H45 N4 S4","Ionization mode":"-","Mass":"733.2541","Retention Time":"1.4504","Score":"42.12","KEGG ID":"","MS1 Composite Spectrum":"(732.2461, 2039.68)(733.2479, 1099.95)(734.2453, 656.45)(778.252, 1420.0)(779.255, 968.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H45 N4 S4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H14 N14 O5 S4","Annotations":"[ C44 H14 N14 O5 S4, overall=34.13, db=0.00, mfg=68.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H14 N14 O5 S4","Ionization mode":"-","Mass":"946.0167","Retention Time":"2.3446","Score":"34.13","KEGG ID":"","MS1 Composite Spectrum":"(945.0094, 1808.79)(946.0071, 1288.45)(947.0087, 1060.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H14 N14 O5 S4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H64 N4 O S3 -1.059","Annotations":"[ C46 H64 N4 O S3, overall=43.09, db=0.00, mfg=86.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H64 N4 O S3 -1.059","Ionization mode":"-","Mass":"784.4248","Retention Time":"1.059","Score":"43.09","KEGG ID":"","MS1 Composite Spectrum":"(783.4175, 3384.58)(784.4208, 1885.13)(785.4168, 1083.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H64 N4 O S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H85 N4 O13 S2","Annotations":"[ C48 H85 N4 O13 S2, overall=49.31, db=0.00, mfg=98.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H85 N4 O13 S2","Ionization mode":"-","Mass":"989.5561","Retention Time":"1.0839999","Score":"49.31","KEGG ID":"","MS1 Composite Spectrum":"(988.5488, 15255.49)(989.5516, 8259.2)(990.5519, 3980.38)(991.5533, 1289.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H85 N4 O13 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C56 H68 N7 O3 S3 -1.1094","Annotations":"[ C56 H68 N7 O3 S3, overall=41.32, db=0.00, mfg=82.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C56 H68 N7 O3 S3 -1.1094","Ionization mode":"-","Mass":"982.4542","Retention Time":"1.1094","Score":"41.32","KEGG ID":"","MS1 Composite Spectrum":"(981.4469, 3150.96)(982.4513, 2084.87)(983.4489, 1226.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C56 H68 N7 O3 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 O S","Annotations":"[ C6 H2 O S, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 O S","Ionization mode":"-","Mass":"121.9853","Retention Time":"2.313","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(242.9579, 920.39)(120.9773, 2281.82)(121.9826, 620.25)(166.9853, 887.16)(278.9408, 1032.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 O S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H5 N3 S3","Annotations":"[ C6 H5 N3 S3, overall=34.41, db=0.00, mfg=68.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H5 N3 S3","Ionization mode":"-","Mass":"214.9641","Retention Time":"1.6586001","Score":"34.41","KEGG ID":"","MS1 Composite Spectrum":"(249.9338, 4116.26)(250.9338, 1037.3)(251.9329, 1707.38)(213.9571, 2112.74)(214.9588, 784.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N3 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H9 N4 O4","Annotations":"[ C6 H9 N4 O4, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H9 N4 O4","Ionization mode":"-","Mass":"201.0641","Retention Time":"6.088","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(200.0577, 1611.29)(260.0779, 4819.65)(246.0605, 1189.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N4 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H16 O2 S3","Annotations":"[ C7 H16 O2 S3, overall=44.87, db=0.00, mfg=89.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H16 O2 S3","Ionization mode":"-","Mass":"228.0307","Retention Time":"2.1762002","Score":"44.87","KEGG ID":"","MS1 Composite Spectrum":"(263.0032, 6937.67)(264.0066, 683.62)(227.0235, 8995.28)(228.0263, 651.36)(229.0241, 1230.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 O2 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H22 Cl2 N8 O2","Annotations":"[ C8 H22 Cl2 N8 O2, overall=41.21, db=0.00, mfg=82.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H22 Cl2 N8 O2","Ionization mode":"-","Mass":"332.1239","Retention Time":"2.2708","Score":"41.21","KEGG ID":"","MS1 Composite Spectrum":"(331.1163, 7461.61)(332.1193, 1100.12)(333.1124, 4034.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H22 Cl2 N8 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H3 Cl N O2","Annotations":"[ C8 H3 Cl N O2, overall=46.22, db=0.00, mfg=92.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H3 Cl N O2","Ionization mode":"-","Mass":"179.9852","Retention Time":"13.392","Score":"46.22","KEGG ID":"","MS1 Composite Spectrum":"(178.9778, 10103.08)(179.9811, 899.97)(180.9733, 2882.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H3 Cl N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H12 N3 O2 S2","Annotations":"[ C9 H12 N3 O2 S2, overall=41.56, db=0.00, mfg=83.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H12 N3 O2 S2","Ionization mode":"-","Mass":"258.0356","Retention Time":"1.8357999","Score":"41.56","KEGG ID":"","MS1 Composite Spectrum":"(257.0294, 20521.73)(258.0327, 2505.81)(259.0167, 1345.64)(317.0547, 1493.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N3 O2 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 O2 S2","Annotations":"[ C9 H2 O2 S2, overall=30.43, db=0.00, mfg=60.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 O2 S2","Ionization mode":"-","Mass":"205.9502","Retention Time":"2.4294","Score":"30.43","KEGG ID":"","MS1 Composite Spectrum":"(204.943, 5238.53)(205.9434, 495.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 O2 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Camoensine","Annotations":"Camoensine [ C14 H18 N2 O, overall=82.59, db=82.59, CAS ID=58845-83-3, KEGG ID=C10758, METLIN ID=68555 ]","CAS Number":"58845-83-3","ChEBI ID":"","Compound Name":"Camoensine","Ionization mode":"-","Mass":"230.142","Retention Time":"1.1858","Score":"82.59","KEGG ID":"C10758","MS1 Composite Spectrum":"(229.1347, 28481.35)(230.1376, 3331.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10408","Annotations":"CAY10408 [ C23 H36 O5, overall=68.80, db=68.80, CAS ID=212310-16-2, METLIN ID=45593 ]","CAS Number":"212310-16-2","ChEBI ID":"","Compound Name":"CAY10408","Ionization mode":"-","Mass":"392.2558","Retention Time":"1.5094","Score":"68.8","KEGG ID":"","MS1 Composite Spectrum":"(427.2305, 727.48)(391.2488, 2116.28)(392.2488, 875.11)(451.2695, 4424.74)(452.2731, 1354.11)(453.2825, 876.63)(437.2543, 1451.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10625","Annotations":"CAY10625 [ C25 H26 N4 O4, overall=64.25, db=64.25, CAS ID=137346-42-0, METLIN ID=45600 ]","CAS Number":"137346-42-0","ChEBI ID":"","Compound Name":"CAY10625","Ionization mode":"-","Mass":"446.1977","Retention Time":"1.3370001","Score":"64.25","KEGG ID":"","MS1 Composite Spectrum":"(445.1901, 4196.44)(446.1932, 1556.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H26 N4 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"celecoxib carboxylic","Annotations":"celecoxib carboxylic [ C17 H12 F3 N3 O4 S, overall=34.46, db=34.46, METLIN ID=85021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"celecoxib carboxylic","Ionization mode":"-","Mass":"457.0594","Retention Time":"1.3185999","Score":"34.46","KEGG ID":"","MS1 Composite Spectrum":"(456.0521, 3413.81)(457.0547, 1595.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H12 F3 N3 O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cinnamodial","Annotations":"Cinnamodial [ C17 H24 O5, overall=69.21, db=69.21, CAS ID=23599-45-3, KEGG ID=C09638, METLIN ID=67857 ]","CAS Number":"23599-45-3","ChEBI ID":"","Compound Name":"Cinnamodial","Ionization mode":"-","Mass":"308.1655","Retention Time":"1.0680001","Score":"69.21","KEGG ID":"C09638","MS1 Composite Spectrum":"(307.1583, 23588.79)(308.1618, 3453.76)(309.1615, 1105.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene","Annotations":"cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene [ C11 H12 O2, overall=84.10, db=84.10, CAS ID=127926-10-7, KEGG ID=C14102, METLIN ID=69797 ]","CAS Number":"127926-10-7","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene","Ionization mode":"-","Mass":"176.084","Retention Time":"0.91400003","Score":"84.1","KEGG ID":"C14102","MS1 Composite Spectrum":"(411.1835, 2743.49)(397.1682, 2985.39)(175.0767, 9855.45)(176.0807, 1449.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Clonidine Metabolite VI","Annotations":"Clonidine Metabolite VI [ C7 H7 Cl2 N3 O, overall=38.05, db=38.05, CAS ID=, METLIN ID=1892 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Clonidine Metabolite VI","Ionization mode":"-","Mass":"279.0199","Retention Time":"0.97459996","Score":"38.05","KEGG ID":"","MS1 Composite Spectrum":"(278.0129, 13565.54)(279.016, 2661.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Cl2 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Clozapine","Annotations":"Clozapine [ C18 H19 Cl N4, overall=69.28, db=69.28, CAS ID=5786-21-0, KEGG ID=C06924, METLIN ID=1901 ]","CAS Number":"5786-21-0","ChEBI ID":"","Compound Name":"Clozapine","Ionization mode":"-","Mass":"386.1509","Retention Time":"1.9492","Score":"69.28","KEGG ID":"C06924","MS1 Composite Spectrum":"(385.1431, 3170.74)(386.1453, 817.89)(387.1524, 833.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 Cl N4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclopentanone","Annotations":"Cyclopentanone [ C5 H8 O, overall=47.47, db=47.47, CAS ID=120-92-3, KEGG ID=C00557, METLIN ID=65520 ]","CAS Number":"120-92-3","ChEBI ID":"","Compound Name":"Cyclopentanone","Ionization mode":"-","Mass":"84.0573","Retention Time":"1.483","Score":"47.47","KEGG ID":"C00557","MS1 Composite Spectrum":"(227.1288, 3783.6)(83.0501, 6151.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"deslanoside","Annotations":"deslanoside [ C47 H74 O19, overall=60.29, db=60.29, CAS ID=17598-65-1, METLIN ID=3974 ]","CAS Number":"17598-65-1","ChEBI ID":"","Compound Name":"deslanoside","Ionization mode":"-","Mass":"942.4816","Retention Time":"1.056","Score":"60.29","KEGG ID":"","MS1 Composite Spectrum":"(941.4743, 23978.19)(942.4765, 12989.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H74 O19","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyl fluvoxamine","Annotations":"Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=61.12, db=61.12, CAS ID=192876-02-1, METLIN ID=85030 ]","CAS Number":"192876-02-1","ChEBI ID":"","Compound Name":"Desmethyl fluvoxamine","Ionization mode":"-","Mass":"304.1421","Retention Time":"1.5","Score":"61.12","KEGG ID":"","MS1 Composite Spectrum":"(339.1111, 987.63)(653.2874, 962.97)(303.1347, 3671.84)(304.1378, 896.03)(643.2549, 1046.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 F3 N2 O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dextrorphan sulfate -0.91760004","Annotations":"Dextrorphan sulfate [ C17 H23 N O4 S, overall=56.85, db=56.85, CAS ID=19368-71-9, METLIN ID=1977 ]","CAS Number":"19368-71-9","ChEBI ID":"","Compound Name":"Dextrorphan sulfate -0.91760004","Ionization mode":"-","Mass":"397.1528","Retention Time":"0.91760004","Score":"56.85","KEGG ID":"","MS1 Composite Spectrum":"(396.1455, 3801.39)(397.1602, 1125.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N O4 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Diallyl Trisulfide -1.4774001","Annotations":"Diallyl Trisulfide [ C6 H10 S3, overall=45.20, db=45.20, CAS ID=2050-87-5, METLIN ID=64723 ]","CAS Number":"2050-87-5","ChEBI ID":"","Compound Name":"Diallyl Trisulfide -1.4774001","Ionization mode":"-","Mass":"238.0172","Retention Time":"1.4774001","Score":"45.2","KEGG ID":"","MS1 Composite Spectrum":"(237.01, 6725.77)(238.0164, 1377.36)(239.0092, 796.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 S3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrocelastrol","Annotations":"Dihydrocelastrol [ C29 H40 O4, overall=73.18, db=73.18, CAS ID=, METLIN ID=44189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrocelastrol","Ionization mode":"-","Mass":"452.2943","Retention Time":"1.676","Score":"73.18","KEGG ID":"","MS1 Composite Spectrum":"(487.2617, 2452.63)(488.2615, 1133.01)(489.269, 862.63)(451.2869, 3734.07)(452.2912, 1147.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=70.43, db=70.43, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","Compound Name":"Dihydrojasmonic Acid, Methyl Ester","Ionization mode":"-","Mass":"226.1565","Retention Time":"1.3524001","Score":"70.43","KEGG ID":"","MS1 Composite Spectrum":"(451.3047, 1855.23)(452.3098, 833.64)(453.3176, 863.25)(511.3271, 5071.65)(512.33, 2447.21)(513.3406, 810.97)(497.3097, 905.72)(225.1491, 1296.96)(285.1703, 1504.0)(271.1546, 1225.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethoxane -1.382","Annotations":"Dimethoxane [ C8 H14 O4, overall=57.67, db=57.67, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ]","CAS Number":"828-00-2","ChEBI ID":"","Compound Name":"Dimethoxane -1.382","Ionization mode":"-","Mass":"174.0889","Retention Time":"1.382","Score":"57.67","KEGG ID":"C19402","MS1 Composite Spectrum":"(173.0815, 4220.47)(174.0848, 726.2)(175.0795, 614.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin -2.4478002","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=86.70, db=86.70, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin -2.4478002","Ionization mode":"-","Mass":"588.2941","Retention Time":"2.4478002","Score":"86.7","KEGG ID":"C19704","MS1 Composite Spectrum":"(623.2683, 1337.22)(624.2716, 1036.6)(587.287, 13245.85)(588.2906, 4966.19)(589.2995, 1796.83)(633.2916, 1067.8)(634.2954, 1040.34)(635.2776, 1365.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Diterpenoid EF-D","Annotations":"Diterpenoid EF-D [ C27 H38 O7, overall=67.69, db=67.69, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ]","CAS Number":"25090-73-7","ChEBI ID":"","Compound Name":"Diterpenoid EF-D","Ionization mode":"-","Mass":"474.2592","Retention Time":"1.4835999","Score":"67.69","KEGG ID":"C09086","MS1 Composite Spectrum":"(473.2519, 5354.82)(474.2556, 1408.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal -3.2610002","Annotations":"Endothal [ C8 H10 O5, overall=84.04, db=84.04, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -3.2610002","Ionization mode":"-","Mass":"186.0531","Retention Time":"3.2610002","Score":"84.04","KEGG ID":"C18724","MS1 Composite Spectrum":"(185.046, 8116.17)(186.0494, 928.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.8212","Annotations":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=55.44, db=55.44, Lipid ID=LMPK12020069, METLIN ID=47285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.8212","Ionization mode":"-","Mass":"278.0813","Retention Time":"2.8212","Score":"55.44","KEGG ID":"","MS1 Composite Spectrum":"(555.1546, 3697.93)(556.1586, 1112.25)(277.0748, 1891.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H28 O12","Frequency":"5","HMP ID":"","LMP ID":"LMPK12020069"},{"Metabolite":"Euxanthone","Annotations":"Euxanthone [ C13 H8 O4, overall=74.86, db=74.86, CAS ID=529-61-3, KEGG ID=C10061, METLIN ID=68103 ]","CAS Number":"529-61-3","ChEBI ID":"","Compound Name":"Euxanthone","Ionization mode":"-","Mass":"228.042","Retention Time":"1.122","Score":"74.86","KEGG ID":"C10061","MS1 Composite Spectrum":"(227.0347, 9929.01)(228.0401, 1446.72)(229.0426, 1047.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Fosinoprilat","Annotations":"Fosinoprilat [ C27 H42 N O6 P, overall=61.18, db=61.18, CAS ID=, METLIN ID=2979 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fosinoprilat","Ionization mode":"-","Mass":"553.2828","Retention Time":"1.0716001","Score":"61.18","KEGG ID":"","MS1 Composite Spectrum":"(552.2755, 3244.82)(553.2798, 1272.44)(554.2755, 1280.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 N O6 P","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gabaculine","Annotations":"Gabaculine [ C7 H9 N O2, overall=85.87, db=85.87, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ]","CAS Number":"87980-11-8","ChEBI ID":"","Compound Name":"Gabaculine","Ionization mode":"-","Mass":"139.063","Retention Time":"1.3046","Score":"85.87","KEGG ID":"C12110","MS1 Composite Spectrum":"(138.0557, 20322.34)(139.058, 1535.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gingerdione","Annotations":"Gingerdione [ C17 H24 O4, overall=74.95, db=74.95, CAS ID=61871-71-4, KEGG ID=C10459, METLIN ID=68340 ]","CAS Number":"61871-71-4","ChEBI ID":"","Compound Name":"Gingerdione","Ionization mode":"-","Mass":"292.1667","Retention Time":"1.1242001","Score":"74.95","KEGG ID":"C10459","MS1 Composite Spectrum":"(291.1596, 4551.18)(292.1631, 1181.27)(351.1792, 1447.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gliotoxin","Annotations":"Gliotoxin [ C13 H14 N2 O4 S2, overall=68.07, db=68.07, CAS ID=67-99-2, KEGG ID=C10595, METLIN ID=68415 ]","CAS Number":"67-99-2","ChEBI ID":"","Compound Name":"Gliotoxin","Ionization mode":"-","Mass":"326.0392","Retention Time":"3.0108","Score":"68.07","KEGG ID":"C10595","MS1 Composite Spectrum":"(325.0317, 2894.41)(326.0351, 419.81)(327.0336, 754.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O4 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Glu Ile -5.707","Annotations":"Gln Glu Ile [ C16 H28 N4 O7, overall=72.82, db=72.82, METLIN ID=17986 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Glu Ile -5.707","Ionization mode":"-","Mass":"388.1938","Retention Time":"5.707","Score":"72.82","KEGG ID":"","MS1 Composite Spectrum":"(387.1864, 3586.24)(388.1931, 975.8)(433.192, 8232.97)(434.1973, 1662.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Grayanotoxin I","Annotations":"Grayanotoxin I [ C22 H36 O7, overall=81.33, db=81.33, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ]","CAS Number":"9/6/4720","ChEBI ID":"","Compound Name":"Grayanotoxin I","Ionization mode":"-","Mass":"412.2461","Retention Time":"1.4304","Score":"81.33","KEGG ID":"C09103","MS1 Composite Spectrum":"(411.2388, 3342.8)(412.242, 880.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"G��83","Annotations":"G��83 [ C26 H26 N4 O3, overall=73.72, db=73.72, CAS ID=133053-19-7, METLIN ID=45529 ]","CAS Number":"133053-19-7","ChEBI ID":"","Compound Name":"G��83","Ionization mode":"-","Mass":"488.2076","Retention Time":"0.8868","Score":"73.72","KEGG ID":"","MS1 Composite Spectrum":"(487.2002, 5751.48)(488.204, 1730.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 N4 O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Heteroflavanone A","Annotations":"Heteroflavanone A [ C19 H20 O7, overall=67.32, db=67.32, Lipid ID=LMPK12140534, METLIN ID=53016 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Heteroflavanone A","Ionization mode":"-","Mass":"360.1205","Retention Time":"1.3958","Score":"67.32","KEGG ID":"","MS1 Composite Spectrum":"(359.1132, 7019.32)(360.1161, 1842.1)(361.124, 1397.01)(419.1332, 1520.81)(420.1371, 760.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O7","Frequency":"5","HMP ID":"","LMP ID":"LMPK12140534"},{"Metabolite":"His Glu Asp","Annotations":"His Glu Asp [ C15 H21 N5 O8, overall=68.08, db=68.08, METLIN ID=15989 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Glu Asp","Ionization mode":"-","Mass":"445.1432","Retention Time":"6.058","Score":"68.08","KEGG ID":"","MS1 Composite Spectrum":"(444.136, 3680.61)(445.1395, 2262.1)(446.143, 1057.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N5 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Homatropine","Annotations":"Homatropine [ C16 H21 N O3, overall=78.82, db=78.82, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ]","CAS Number":"87-00-3","ChEBI ID":"","Compound Name":"Homatropine","Ionization mode":"-","Mass":"275.1521","Retention Time":"1.2656","Score":"78.82","KEGG ID":"C07814","MS1 Composite Spectrum":"(310.1228, 1032.64)(274.1445, 9293.23)(275.1478, 2200.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O3","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Huperzine B","Annotations":"Huperzine B [ C16 H20 N2 O, overall=66.91, db=66.91, CAS ID=103548-82-9, KEGG ID=C09866, METLIN ID=67975 ]","CAS Number":"103548-82-9","ChEBI ID":"","Compound Name":"Huperzine B","Ionization mode":"-","Mass":"256.1578","Retention Time":"1.4932001","Score":"66.91","KEGG ID":"C09866","MS1 Composite Spectrum":"(255.1509, 7787.1)(256.1537, 2359.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Jamaicamide C","Annotations":"Jamaicamide C [ C27 H39 Cl N2 O4, overall=72.68, db=72.68, KEGG ID=C18214, METLIN ID=65415 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Jamaicamide C","Ionization mode":"-","Mass":"536.2657","Retention Time":"1.9736","Score":"72.68","KEGG ID":"C18214","MS1 Composite Spectrum":"(535.2584, 4162.41)(536.2618, 1541.25)(537.2581, 841.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 Cl N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Leupeptin -1.479","Annotations":"Leupeptin [ C20 H38 N6 O4, overall=53.18, db=53.18, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ]","CAS Number":"24365-47-7","ChEBI ID":"","Compound Name":"Leupeptin -1.479","Ionization mode":"-","Mass":"486.3174","Retention Time":"1.479","Score":"53.18","KEGG ID":"C01591","MS1 Composite Spectrum":"(485.3109, 2732.93)(486.3146, 1160.64)(487.321, 712.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H38 N6 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"lithocholic acid sulfate -1.3424","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=91.52, db=91.52, 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 -1.3424","Ionization mode":"-","Mass":"516.2763","Retention Time":"1.3424","Score":"91.52","KEGG ID":"","MS1 Composite Spectrum":"(515.268, 6251.03)(516.2716, 1858.86)(517.2732, 904.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"5","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"L-Mimosine","Annotations":"L-Mimosine [ C8 H10 N2 O4, overall=47.46, db=47.46, CAS ID=500-44-7, KEGG ID=C04771, METLIN ID=66254 ]","CAS Number":"500-44-7","ChEBI ID":"","Compound Name":"L-Mimosine","Ionization mode":"-","Mass":"198.0641","Retention Time":"0.71520007","Score":"47.46","KEGG ID":"C04771","MS1 Composite Spectrum":"(197.0566, 3732.88)(243.0632, 1579.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Maculosine","Annotations":"Maculosine [ C17 H17 N O6, overall=67.14, db=67.14, KEGG ID=C10718, METLIN ID=68524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Maculosine","Ionization mode":"-","Mass":"377.1106","Retention Time":"1.1184","Score":"67.14","KEGG ID":"C10718","MS1 Composite Spectrum":"(376.1034, 4812.53)(377.1072, 1538.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Met-Gly-OH","Annotations":"Met-Gly-OH [ C12 H14 N2 O6 S, overall=71.17, db=71.17, METLIN ID=65069 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met-Gly-OH","Ionization mode":"-","Mass":"314.0572","Retention Time":"1.6698","Score":"71.17","KEGG ID":"","MS1 Composite Spectrum":"(313.05, 5360.24)(314.0527, 1063.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O6 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Methenolone","Annotations":"Methenolone [ C20 H30 O2, overall=82.65, db=82.65, Lipid ID=LMST02020028, METLIN ID=41847 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methenolone","Ionization mode":"-","Mass":"302.2244","Retention Time":"1.0794001","Score":"82.65","KEGG ID":"","MS1 Composite Spectrum":"(301.2171, 5741.63)(302.2206, 1456.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O2","Frequency":"5","HMP ID":"","LMP ID":"LMST02020028"},{"Metabolite":"N,6-O-Disulfo-D-glucosamine","Annotations":"N,6-O-Disulfo-D-glucosamine [ C6 H13 N O11 S2, overall=55.24, db=55.24, KEGG ID=C03789, METLIN ID=66045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,6-O-Disulfo-D-glucosamine","Ionization mode":"-","Mass":"399.0125","Retention Time":"1.6944001","Score":"55.24","KEGG ID":"C03789","MS1 Composite Spectrum":"(398.0057, 4565.27)(399.0082, 1526.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O11 S2","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-L-glutamic acid","Annotations":"N-Acetyl-L-glutamic acid [ C7 H11 N O5, overall=68.48, db=68.48, 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":"189.0639","Retention Time":"6.0658","Score":"68.48","KEGG ID":"C00624","MS1 Composite Spectrum":"(188.0566, 29990.41)(189.0509, 3778.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O5","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Nalbuphine-6-glucuronide","Annotations":"Nalbuphine-6-glucuronide [ C27 H35 N O10, overall=98.05, db=98.05, CAS ID=, METLIN ID=1404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nalbuphine-6-glucuronide","Ionization mode":"-","Mass":"579.231","Retention Time":"1.4408001","Score":"98.05","KEGG ID":"","MS1 Composite Spectrum":"(578.2237, 22099.78)(579.2268, 7134.36)(580.2284, 1462.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H35 N O10","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine -2.6238","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=87.09, db=87.09, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine -2.6238","Ionization mode":"-","Mass":"252.0847","Retention Time":"2.6238","Score":"87.09","KEGG ID":"C15586","MS1 Composite Spectrum":"(287.0539, 7564.28)(288.058, 975.24)(289.0522, 2937.41)(251.0776, 9713.77)(252.082, 1217.88)(253.0828, 594.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"PE(16:0/0:0)","Annotations":"PE(16:0/0:0) [ C21 H44 N O7 P, overall=49.49, db=49.49, Lipid ID=LMGP02050002, METLIN ID=40776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(16:0/0:0)","Ionization mode":"-","Mass":"499.2933","Retention Time":"1.3396","Score":"49.49","KEGG ID":"","MS1 Composite Spectrum":"(498.2861, 2451.05)(499.289, 1449.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H44 N O7 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP02050002"},{"Metabolite":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))","Annotations":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) [ C47 H74 N O8 P, overall=65.21, db=65.21, Lipid ID=LMGP02010166, METLIN ID=40563 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))","Ionization mode":"-","Mass":"811.5132","Retention Time":"1.3354","Score":"65.21","KEGG ID":"","MS1 Composite Spectrum":"(810.5057, 2548.53)(811.5098, 1782.17)(812.52, 1240.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H74 N O8 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP02010166"},{"Metabolite":"Pelargonyl acetic acid","Annotations":"Pelargonyl acetic acid [ C11 H20 O3, overall=46.56, db=46.56, Lipid ID=LMFA01060034, METLIN ID=35728 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pelargonyl acetic acid","Ionization mode":"-","Mass":"200.1408","Retention Time":"1.098","Score":"46.56","KEGG ID":"","MS1 Composite Spectrum":"(199.1335, 3778.34)(245.1389, 1747.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O3","Frequency":"5","HMP ID":"","LMP ID":"LMFA01060034"},{"Metabolite":"PG(O-16:0/20:2(11Z,14Z))","Annotations":"PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=62.79, db=62.79, Lipid ID=LMGP04020013, METLIN ID=79824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/20:2(11Z,14Z))","Ionization mode":"-","Mass":"806.5665","Retention Time":"1.2622001","Score":"62.79","KEGG ID":"","MS1 Composite Spectrum":"(805.5597, 2840.87)(806.5622, 1549.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H81 O9 P","Frequency":"5","HMP ID":"","LMP ID":"LMGP04020013"},{"Metabolite":"Phosphoribosylamine -1.6001999","Annotations":"Phosphoribosylamine [ C5 H12 N O7 P, overall=47.61, db=47.61, CAS ID=14050-66-9, METLIN ID=361 ]","CAS Number":"14050-66-9","ChEBI ID":"","Compound Name":"Phosphoribosylamine -1.6001999","Ionization mode":"-","Mass":"229.0353","Retention Time":"1.6001999","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(457.0623, 1596.87)(264.0045, 2484.53)(228.0284, 2038.24)(274.0336, 1404.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O7 P","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Prasterone sulfate","Annotations":"Prasterone sulfate [ C19 H28 O5 S, overall=70.08, db=70.08, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ]","CAS Number":"78590-17-7","ChEBI ID":"","Compound Name":"Prasterone sulfate","Ionization mode":"-","Mass":"414.1708","Retention Time":"0.962","Score":"70.08","KEGG ID":"C04555","MS1 Composite Spectrum":"(413.1635, 4459.71)(414.1664, 1143.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"5","HMP ID":"HMDB01032","LMP ID":""},{"Metabolite":"Proscillaridin A","Annotations":"Proscillaridin A [ C30 H42 O8, overall=94.01, db=94.01, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A","Ionization mode":"-","Mass":"590.3088","Retention Time":"2.4094","Score":"94.01","KEGG ID":"C12816","MS1 Composite Spectrum":"(589.3016, 13348.25)(590.3051, 3838.91)(591.3088, 1068.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"5","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"Pyrazinamide","Annotations":"Pyrazinamide [ C5 H5 N3 O, overall=77.98, db=77.98, CAS ID=98-96-4, KEGG ID=C01956, METLIN ID=2196 ]","CAS Number":"98-96-4","ChEBI ID":"","Compound Name":"Pyrazinamide","Ionization mode":"-","Mass":"169.0487","Retention Time":"1.1156","Score":"77.98","KEGG ID":"C01956","MS1 Composite Spectrum":"(337.0933, 712.01)(168.0414, 11001.39)(169.0454, 1226.29)(170.0467, 1026.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N3 O","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Quetiapine -1.9518","Annotations":"Quetiapine [ C21 H25 N3 O2 S, overall=78.52, db=78.52, CAS ID=111974-69-7, KEGG ID=C07397, METLIN ID=58287, HMP ID=HMDB05021 ]","CAS Number":"111974-69-7","ChEBI ID":"","Compound Name":"Quetiapine -1.9518","Ionization mode":"-","Mass":"383.1689","Retention Time":"1.9518","Score":"78.52","KEGG ID":"C07397","MS1 Composite Spectrum":"(382.1616, 6367.65)(383.1575, 1921.19)(384.1603, 943.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N3 O2 S","Frequency":"5","HMP ID":"HMDB05021","LMP ID":""},{"Metabolite":"Red chlorophyll catabolite","Annotations":"Red chlorophyll catabolite [ C35 H38 N4 O7, overall=36.46, db=36.46, CAS ID=, KEGG ID=C18022, METLIN ID=63971 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Red chlorophyll catabolite","Ionization mode":"-","Mass":"672.2789","Retention Time":"2.4056","Score":"36.46","KEGG ID":"C18022","MS1 Composite Spectrum":"(671.269, 1793.06)(672.2759, 871.85)(673.268, 1090.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H38 N4 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Repin","Annotations":"Repin [ C19 H22 O7, overall=67.12, db=67.12, CAS ID=11024-67-2, METLIN ID=85000 ]","CAS Number":"11024-67-2","ChEBI ID":"","Compound Name":"Repin","Ionization mode":"-","Mass":"362.1363","Retention Time":"1.3664","Score":"67.12","KEGG ID":"","MS1 Composite Spectrum":"(397.1022, 972.62)(361.1289, 4299.5)(362.1377, 1134.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Rescinnamine","Annotations":"Rescinnamine [ C35 H42 N2 O9, overall=53.95, db=53.95, CAS ID=24815-24-5, KEGG ID=C06540, METLIN ID=3683 ]","CAS Number":"24815-24-5","ChEBI ID":"","Compound Name":"Rescinnamine","Ionization mode":"-","Mass":"680.2901","Retention Time":"2.7793999","Score":"53.95","KEGG ID":"C06540","MS1 Composite Spectrum":"(679.2845, 2943.32)(680.2879, 1524.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 N2 O9","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Rosavin","Annotations":"Rosavin [ C20 H28 O10, overall=70.85, db=70.85, CAS ID=84954-92-7, METLIN ID=85001 ]","CAS Number":"84954-92-7","ChEBI ID":"","Compound Name":"Rosavin","Ionization mode":"-","Mass":"474.1718","Retention Time":"3.0916","Score":"70.85","KEGG ID":"","MS1 Composite Spectrum":"(473.1646, 2691.4)(474.168, 705.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O10","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Sciadopitysin","Annotations":"Sciadopitysin [ C33 H24 O10, overall=53.37, db=53.37, Lipid ID=LMPK12040006, KEGG ID=C10182, METLIN ID=47518 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sciadopitysin","Ionization mode":"-","Mass":"640.1603","Retention Time":"1.0884001","Score":"53.37","KEGG ID":"C10182","MS1 Composite Spectrum":"(639.1535, 2541.65)(640.1494, 1347.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H24 O10","Frequency":"5","HMP ID":"","LMP ID":"LMPK12040006"},{"Metabolite":"Scutellarein 4'-methyl ether","Annotations":"Scutellarein 4'-methyl ether [ C16 H12 O6, overall=17.47, db=17.47, Lipid ID=LMPK12111162, METLIN ID=49587 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Scutellarein 4'-methyl ether","Ionization mode":"-","Mass":"300.0621","Retention Time":"2.1298","Score":"17.47","KEGG ID":"","MS1 Composite Spectrum":"(299.0544, 1651.23)(300.0639, 705.95)(359.0746, 2051.44)(360.0731, 680.61)(361.0737, 463.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 O6","Frequency":"5","HMP ID":"","LMP ID":"LMPK12111162"},{"Metabolite":"Ser-Ser-OH -2.9201999","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=63.41, db=63.41, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -2.9201999","Ionization mode":"-","Mass":"360.0822","Retention Time":"2.9201999","Score":"63.41","KEGG ID":"","MS1 Composite Spectrum":"(359.0748, 6261.36)(360.0781, 842.73)(361.0741, 2223.16)(362.0782, 419.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside","Annotations":"stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside [ C35 H60 O6, overall=95.65, db=95.65, Lipid ID=LMST01040197, METLIN ID=84133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside","Ionization mode":"-","Mass":"622.4436","Retention Time":"1.3782","Score":"95.65","KEGG ID":"","MS1 Composite Spectrum":"(621.4363, 10461.82)(622.4399, 4580.35)(623.4442, 1197.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H60 O6","Frequency":"5","HMP ID":"","LMP ID":"LMST01040197"},{"Metabolite":"Sulfacetamide -2.921","Annotations":"Sulfacetamide [ C8 H10 N2 O3 S, overall=64.57, db=64.57, CAS ID=144-80-9, KEGG ID=C08051, METLIN ID=2527 ]","CAS Number":"144-80-9","ChEBI ID":"","Compound Name":"Sulfacetamide -2.921","Ionization mode":"-","Mass":"260.0477","Retention Time":"2.921","Score":"64.57","KEGG ID":"C08051","MS1 Composite Spectrum":"(259.0404, 4676.2)(260.0411, 1481.59)(261.0388, 1929.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O3 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Taurodeoxycholic acid -3.3646","Annotations":"Taurodeoxycholic acid [ C26 H45 N O6 S, overall=91.03, db=91.03, Lipid ID=LMST05040013, METLIN ID=57998 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Taurodeoxycholic acid -3.3646","Ionization mode":"-","Mass":"499.2958","Retention Time":"3.3646","Score":"91.03","KEGG ID":"","MS1 Composite Spectrum":"(498.2886, 9827.7)(499.2921, 3550.19)(500.292, 1048.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"5","HMP ID":"","LMP ID":"LMST05040013"},{"Metabolite":"Thiodiacetic acid sulfoxide -1.7444","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=90.89, db=90.89, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -1.7444","Ionization mode":"-","Mass":"226.0148","Retention Time":"1.7444","Score":"90.89","KEGG ID":"C14873","MS1 Composite Spectrum":"(225.0075, 9267.86)(226.0116, 856.6)(227.0025, 814.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Tridesacetoxykhivorin","Annotations":"Tridesacetoxykhivorin [ C26 H36 O7, overall=90.83, db=90.83, CAS ID=, METLIN ID=43773 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tridesacetoxykhivorin","Ionization mode":"-","Mass":"460.2467","Retention Time":"1.3676001","Score":"90.83","KEGG ID":"","MS1 Composite Spectrum":"(495.2161, 1476.21)(459.2393, 9324.67)(460.2406, 2873.47)(461.2449, 986.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O7","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Tris(butoxyethyl)phosphate","Annotations":"Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=61.65, db=61.65, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ]","CAS Number":"78-51-3","ChEBI ID":"","Compound Name":"Tris(butoxyethyl)phosphate","Ionization mode":"-","Mass":"458.2634","Retention Time":"1.2304","Score":"61.65","KEGG ID":"C14446","MS1 Composite Spectrum":"(457.2562, 3280.52)(458.2586, 1141.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H39 O7 P","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"Val-Phe-OH","Annotations":"Val-Phe-OH [ C19 H20 N2 O6, overall=44.34, db=44.34, METLIN ID=65002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val-Phe-OH","Ionization mode":"-","Mass":"372.1316","Retention Time":"2.414","Score":"44.34","KEGG ID":"","MS1 Composite Spectrum":"(407.106, 658.16)(371.1249, 2452.76)(372.1252, 854.52)(373.12, 622.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O6","Frequency":"5","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Spongiane-15,16-diol","Annotations":"(-)-Spongiane-15,16-diol [ C20 H34 O3, overall=89.82, db=89.82, METLIN ID=53625 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Spongiane-15,16-diol","Ionization mode":"-","Mass":"322.2505","Retention Time":"1.10025","Score":"89.82","KEGG ID":"","MS1 Composite Spectrum":"(321.2431, 8189.8)(322.2461, 1874.31)(323.2528, 647.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Syringaresinol","Annotations":"(+)-Syringaresinol [ C22 H26 O8, overall=71.31, db=71.31, CAS ID=21453-69-0, KEGG ID=C10889, METLIN ID=68659 ]","CAS Number":"21453-69-0","ChEBI ID":"","Compound Name":"(+)-Syringaresinol","Ionization mode":"-","Mass":"418.1656","Retention Time":"0.89775","Score":"71.31","KEGG ID":"C10889","MS1 Composite Spectrum":"(417.1582, 6523.42)(418.1609, 1467.99)(419.1582, 704.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III acid diol -1.21525","Annotations":"(10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=70.68, db=70.68, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III acid diol -1.21525","Ionization mode":"-","Mass":"270.1825","Retention Time":"1.21525","Score":"70.68","KEGG ID":"C16506","MS1 Composite Spectrum":"(539.3574, 1423.36)(585.3636, 721.25)(269.1762, 4176.55)(270.1783, 1058.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene","Annotations":"(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene [ C15 H17 N O4 S, overall=72.06, db=72.06, KEGG ID=C14798, METLIN ID=70330 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene","Ionization mode":"-","Mass":"353.093","Retention Time":"0.75675","Score":"72.06","KEGG ID":"C14798","MS1 Composite Spectrum":"(352.086, 8609.98)(353.0891, 1923.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.45875","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=89.27, db=89.27, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.45875","Ionization mode":"-","Mass":"408.2856","Retention Time":"1.45875","Score":"89.27","KEGG ID":"","MS1 Composite Spectrum":"(407.2784, 24438.68)(408.2828, 5854.92)(409.284, 1473.07)(467.2997, 852.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid","Annotations":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid [ C30 H44 O5, overall=62.32, db=62.32, Lipid ID=LMST04030214, METLIN ID=84902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid","Ionization mode":"-","Mass":"544.339","Retention Time":"1.26975","Score":"62.32","KEGG ID":"","MS1 Composite Spectrum":"(543.3313, 2135.05)(544.333, 1280.78)(545.3431, 1013.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O5","Frequency":"4","HMP ID":"","LMP ID":"LMST04030214"},{"Metabolite":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine","Annotations":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine [ C16 H20 N2 O6 S, overall=42.07, db=42.07, KEGG ID=C01314, METLIN ID=65580 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine","Ionization mode":"-","Mass":"414.1059","Retention Time":"1.5987501","Score":"42.07","KEGG ID":"C01314","MS1 Composite Spectrum":"(413.0988, 7277.48)(414.1007, 1695.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O6 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"?methasone valerate","Annotations":"?methasone valerate [ C27 H37 F O6, overall=47.65, db=47.65, CAS ID=2152-44-5, METLIN ID=3937 ]","CAS Number":"2152-44-5","ChEBI ID":"","Compound Name":"?methasone valerate","Ionization mode":"-","Mass":"536.2803","Retention Time":"0.98825","Score":"47.65","KEGG ID":"","MS1 Composite Spectrum":"(535.273, 5258.65)(536.2757, 1852.42)(537.2891, 1331.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H37 F O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole","Annotations":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, overall=48.51, db=48.51, METLIN ID=693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole","Ionization mode":"-","Mass":"233.0664","Retention Time":"5.8397503","Score":"48.51","KEGG ID":"","MS1 Composite Spectrum":"(232.0592, 3154.49)(233.061, 1088.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N3 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1,2?-Epoxydeacetoxydihydrogedunin","Annotations":"1,2?-Epoxydeacetoxydihydrogedunin [ C26 H32 O7, overall=99.22, db=99.22, CAS ID=, METLIN ID=43690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2?-Epoxydeacetoxydihydrogedunin","Ionization mode":"-","Mass":"456.2143","Retention Time":"1.4635","Score":"99.22","KEGG ID":"","MS1 Composite Spectrum":"(455.2075, 2709.41)(456.2101, 1000.42)(515.2282, 59548.17)(516.2313, 18205.33)(517.2351, 3999.83)(518.2359, 606.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1021.5966@5.771","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1021.5966@5.771","Ionization mode":"-","Mass":"1021.5966","Retention Time":"5.771","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1020.5893, 1858.96)(1021.5874, 828.78)(1022.5872, 1450.53)(1023.6095, 157.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1039.0283@1.839","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1039.0283@1.839","Ionization mode":"-","Mass":"1039.0283","Retention Time":"1.839","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1038.021, 8745.17)(1039.0251, 2022.16)(1040.0247, 620.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1039.4222@1.1405","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1039.4222@1.1405","Ionization mode":"-","Mass":"1039.4222","Retention Time":"1.1405","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1038.4131, 1522.64)(1039.416, 1148.47)(1040.4147, 782.1)(1084.42, 2126.1)(1085.4196, 1371.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1106.8167@5.67","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1106.8167@5.67","Ionization mode":"-","Mass":"1106.8167","Retention Time":"5.67","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1105.8103, 2699.01)(1106.8135, 1095.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1115.8062@5.7095","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1115.8062@5.7095","Ionization mode":"-","Mass":"1115.8062","Retention Time":"5.7095","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1114.802, 2091.59)(1115.7986, 964.53)(1160.7943, 1373.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1133.8042@5.672","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1133.8042@5.672","Ionization mode":"-","Mass":"1133.8042","Retention Time":"5.672","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1132.7979, 8631.29)(1133.7957, 2041.48)(1134.7954, 742.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1189.5149@5.7732496","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1189.5149@5.7732496","Ionization mode":"-","Mass":"1189.5149","Retention Time":"5.7732496","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1188.5076, 1364.39)(1189.5231, 870.26)(1190.5118, 1484.7)(1191.5289, 420.19)(1192.5162, 596.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.","Annotations":"11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one. [ C29 H48 O5, overall=39.85, db=39.85, Lipid ID=LMST01010336, METLIN ID=83937 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.","Ionization mode":"-","Mass":"522.353","Retention Time":"1.3364999","Score":"39.85","KEGG ID":"","MS1 Composite Spectrum":"(521.3464, 2853.92)(522.3451, 1248.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H48 O5","Frequency":"4","HMP ID":"","LMP ID":"LMST01010336"},{"Metabolite":"1202.2915@5.69275","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1202.2915@5.69275","Ionization mode":"-","Mass":"1202.2915","Retention Time":"5.69275","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1201.287, 2295.25)(1202.2932, 650.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1211.1401@5.69425","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1211.1401@5.69425","Ionization mode":"-","Mass":"1211.1401","Retention Time":"5.69425","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1246.1101, 3053.72)(1247.1086, 542.11)(1210.1267, 1135.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1269.7775@5.67325","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1269.7775@5.67325","Ionization mode":"-","Mass":"1269.7775","Retention Time":"5.67325","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1268.7712, 7231.18)(1269.7742, 1957.19)(1314.7681, 1363.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1279.1249@5.6934996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1279.1249@5.6934996","Ionization mode":"-","Mass":"1279.1249","Retention Time":"5.6934996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1314.0951, 2299.09)(1315.0975, 834.0)(1278.1149, 1046.85)(1324.1034, 726.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1310.7805@5.7055","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1310.7805@5.7055","Ionization mode":"-","Mass":"1310.7805","Retention Time":"5.7055","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1309.7739, 867.5)(1310.7599, 1038.96)(1311.7434, 594.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1345.5367@2.316","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1345.5367@2.316","Ionization mode":"-","Mass":"1345.5367","Retention Time":"2.316","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1344.5295, 911.9)(1345.5356, 1121.96)(1346.5297, 1263.4)(1347.5287, 1020.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1346.0394@2.3595","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1346.0394@2.3595","Ionization mode":"-","Mass":"1346.0394","Retention Time":"2.3595","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1345.0321, 1094.35)(1346.0342, 1058.54)(1347.0323, 1098.07)(1348.0254, 597.71)(1391.0262, 436.07)(1392.032, 812.14)(1393.0352, 254.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1373.5392@2.34475","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1373.5392@2.34475","Ionization mode":"-","Mass":"1373.5392","Retention Time":"2.34475","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1372.53, 1500.78)(1373.5365, 1351.86)(1374.5295, 1445.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1375.039@2.3530002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1375.039@2.3530002","Ionization mode":"-","Mass":"1375.039","Retention Time":"2.3530002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1374.0316, 1275.02)(1375.0292, 1162.32)(1376.0266, 969.62)(1377.0262, 352.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1385.8018@2.27725","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1385.8018@2.27725","Ionization mode":"-","Mass":"1385.8018","Retention Time":"2.27725","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1384.7944, 807.06)(1385.7838, 1022.69)(1386.7827, 978.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1386.2872@2.26025","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1386.2872@2.26025","Ionization mode":"-","Mass":"1386.2872","Retention Time":"2.26025","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1421.2524, 693.78)(1385.2799, 1410.04)(1386.283, 1216.58)(1387.2745, 1134.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1392.4369@5.696","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1392.4369@5.696","Ionization mode":"-","Mass":"1392.4369","Retention Time":"5.696","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.411, 2120.31)(1428.4125, 1096.61)(1391.4299, 998.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1397.5455@2.25675","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1397.5455@2.25675","Ionization mode":"-","Mass":"1397.5455","Retention Time":"2.25675","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1396.539, 944.68)(1397.5392, 1120.32)(1398.5356, 1056.2)(1399.5302, 738.81)(1400.5354, 904.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1399.0442@2.20675","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1399.0442@2.20675","Ionization mode":"-","Mass":"1399.0442","Retention Time":"2.20675","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1398.0369, 932.38)(1399.0421, 1081.06)(1400.0349, 1144.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"13-Hydroxypergolide glucuronide","Annotations":"13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=59.19, db=59.19, CAS ID=, METLIN ID=1794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Hydroxypergolide glucuronide","Ionization mode":"-","Mass":"552.2121","Retention Time":"1.463","Score":"59.19","KEGG ID":"","MS1 Composite Spectrum":"(551.2049, 7258.62)(552.2088, 2374.99)(553.2043, 3350.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O7 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1400.0398@2.28725","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1400.0398@2.28725","Ionization mode":"-","Mass":"1400.0398","Retention Time":"2.28725","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1399.0364, 1723.57)(1400.0333, 1548.42)(1401.023, 1355.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1400.0403@2.1690001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1400.0403@2.1690001","Ionization mode":"-","Mass":"1400.0403","Retention Time":"2.1690001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1399.036, 1033.25)(1400.0293, 1015.08)(1401.0317, 949.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1415.7992@2.3552501","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1415.7992@2.3552501","Ionization mode":"-","Mass":"1415.7992","Retention Time":"2.3552501","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1414.7797, 1540.31)(1415.7965, 1083.5)(1416.8206, 1062.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1416.7465@1.1140001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1416.7465@1.1140001","Ionization mode":"-","Mass":"1416.7465","Retention Time":"1.1140001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1415.7393, 5022.5)(1416.743, 3827.13)(1417.7437, 2503.29)(1418.7449, 1234.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1426.2843@2.26475","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.2843@2.26475","Ionization mode":"-","Mass":"1426.2843","Retention Time":"2.26475","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.2677, 1190.28)(1426.2653, 1167.37)(1427.2689, 874.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1446.7518@5.68725","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1446.7518@5.68725","Ionization mode":"-","Mass":"1446.7518","Retention Time":"5.68725","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1445.7485, 1504.9)(1446.748, 931.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1461.8042@1.0695","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1461.8042@1.0695","Ionization mode":"-","Mass":"1461.8042","Retention Time":"1.0695","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1460.7969, 5720.09)(1461.8014, 4669.27)(1462.8016, 2791.92)(1463.8024, 1100.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1501.4117@5.6920004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1501.4117@5.6920004","Ionization mode":"-","Mass":"1501.4117","Retention Time":"5.6920004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1500.4004, 1963.92)(1501.4044, 882.62)(1546.3955, 995.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1551.4108@5.688","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1551.4108@5.688","Ionization mode":"-","Mass":"1551.4108","Retention Time":"5.688","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1586.3856, 1865.29)(1550.4003, 730.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1574.0706@5.68875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1574.0706@5.68875","Ionization mode":"-","Mass":"1574.0706","Retention Time":"5.68875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1609.0402, 1802.51)(1610.0315, 512.97)(1573.0563, 983.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1575.7211@5.6914997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1575.7211@5.6914997","Ionization mode":"-","Mass":"1575.7211","Retention Time":"5.6914997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1574.7137, 1484.93)(1575.712, 993.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"15-HETE-G","Annotations":"15-HETE-G [ C23 H38 O5, overall=68.24, db=68.24, Lipid ID=LMGL01010030, METLIN ID=75561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-HETE-G","Ionization mode":"-","Mass":"394.2705","Retention Time":"1.871","Score":"68.24","KEGG ID":"","MS1 Composite Spectrum":"(393.2642, 2427.8)(394.2674, 888.47)(453.2847, 1749.53)(454.2878, 827.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O5","Frequency":"4","HMP ID":"","LMP ID":"LMGL01010030"},{"Metabolite":"161.8496@2.222","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"161.8496@2.222","Ionization mode":"-","Mass":"161.8496","Retention Time":"2.222","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(160.8424, 4184.01)(161.8461, 776.05)(162.8393, 5676.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1681.6989@5.695","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1681.6989@5.695","Ionization mode":"-","Mass":"1681.6989","Retention Time":"5.695","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1680.6917, 1206.96)(1681.7007, 1348.51)(1682.6919, 1042.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","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=91.13, db=91.13, 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":"418.2168","Retention Time":"0.96375","Score":"91.13","KEGG ID":"C15180","MS1 Composite Spectrum":"(417.2099, 6657.54)(418.2125, 1597.66)(419.21, 844.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"17-phenoxy trinor PGF2? ethyl amide -1.3197501","Annotations":"17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=38.76, db=38.76, METLIN ID=64707 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-phenoxy trinor PGF2? ethyl amide -1.3197501","Ionization mode":"-","Mass":"431.2666","Retention Time":"1.3197501","Score":"38.76","KEGG ID":"","MS1 Composite Spectrum":"(430.2619, 2858.52)(476.2626, 2445.66)(477.2804, 1141.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"1-Methyluric acid","Annotations":"1-Methyluric acid [ C6 H6 N4 O3, overall=74.51, db=74.51, CAS ID=708-79-2, KEGG ID=C16359, METLIN ID=2821, HMP ID=HMDB03099 ]","CAS Number":"708-79-2","ChEBI ID":"","Compound Name":"1-Methyluric acid","Ionization mode":"-","Mass":"182.0441","Retention Time":"2.8457499","Score":"74.51","KEGG ID":"C16359","MS1 Composite Spectrum":"(181.0368, 8097.51)(182.0431, 324.36)(183.0377, 607.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O3","Frequency":"4","HMP ID":"HMDB03099","LMP ID":""},{"Metabolite":"2,3,6-Trichlorobiphenyl","Annotations":"2,3,6-Trichlorobiphenyl [ C12 H7 Cl3, overall=38.87, db=38.87, CAS ID=55702-45-9, KEGG ID=C14359, METLIN ID=69994 ]","CAS Number":"55702-45-9","ChEBI ID":"","Compound Name":"2,3,6-Trichlorobiphenyl","Ionization mode":"-","Mass":"255.9641","Retention Time":"13.3995","Score":"38.87","KEGG ID":"C14359","MS1 Composite Spectrum":"(254.9569, 3291.7)(255.9585, 1649.05)(300.9636, 1548.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H7 Cl3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 -1.235","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=98.08, db=98.08, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 -1.235","Ionization mode":"-","Mass":"344.2195","Retention Time":"1.235","Score":"98.08","KEGG ID":"","MS1 Composite Spectrum":"(343.2122, 17167.07)(344.2153, 3487.39)(345.2176, 853.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"205.9403@0.91674995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"205.9403@0.91674995","Ionization mode":"-","Mass":"205.9403","Retention Time":"0.91674995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(204.933, 5602.59)(205.9328, 1169.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol","Annotations":"24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol [ C23 H38 O2, overall=76.80, db=76.80, Lipid ID=LMST04060013, METLIN ID=84913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol","Ionization mode":"-","Mass":"346.2861","Retention Time":"1.3385","Score":"76.8","KEGG ID":"","MS1 Composite Spectrum":"(345.2795, 3754.41)(346.2829, 1187.57)(405.2975, 1532.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O2","Frequency":"4","HMP ID":"","LMP ID":"LMST04060013"},{"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=71.24, db=71.24, 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":"442.2924","Retention Time":"1.498","Score":"71.24","KEGG ID":"","MS1 Composite Spectrum":"(441.2847, 3695.77)(442.2883, 666.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O5","Frequency":"4","HMP ID":"","LMP ID":"LMST04060001"},{"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=73.85, db=73.85, 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":"574.3356","Retention Time":"1.69875","Score":"73.85","KEGG ID":"","MS1 Composite Spectrum":"(573.3283, 5993.58)(574.3328, 1469.59)(575.3232, 764.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O9","Frequency":"4","HMP ID":"","LMP ID":"LMST01031079"},{"Metabolite":"260.9703@1.406","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"260.9703@1.406","Ionization mode":"-","Mass":"260.9703","Retention Time":"1.406","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(259.9634, 5953.09)(260.9645, 1350.67)(261.9706, 11714.28)(262.9715, 2678.65)(263.9674, 3871.32)(264.9691, 949.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine","Annotations":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine [ C13 H12 N4, overall=80.04, db=80.04, CAS ID=105650-23-5, KEGG ID=C16038, METLIN ID=71126 ]","CAS Number":"105650-23-5","ChEBI ID":"","Compound Name":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine","Ionization mode":"-","Mass":"284.1262","Retention Time":"1.43225","Score":"80.04","KEGG ID":"C16038","MS1 Composite Spectrum":"(283.1193, 3062.77)(284.1225, 582.22)(285.1273, 321.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 N4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Dehydro-3-deoxy-L-rhamnonate","Annotations":"2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=45.27, db=45.27, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Dehydro-3-deoxy-L-rhamnonate","Ionization mode":"-","Mass":"162.0529","Retention Time":"6.0555","Score":"45.27","KEGG ID":"C03979","MS1 Composite Spectrum":"(323.0969, 1332.78)(161.0462, 2443.52)(221.0656, 1192.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O5","Frequency":"4","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=91.54, db=91.54, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone","Ionization mode":"-","Mass":"388.1157","Retention Time":"2.108","Score":"91.54","KEGG ID":"","MS1 Composite Spectrum":"(423.085, 7092.33)(424.0885, 1889.93)(425.0834, 2970.65)(426.0865, 713.62)(427.0904, 662.15)(387.1119, 3429.57)(388.1126, 1111.13)(389.108, 1302.3)(447.127, 598.04)(433.1139, 796.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"4","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate","Annotations":"2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate [ C6 H11 O6 P S, overall=45.45, db=45.45, CAS ID=, KEGG ID=C15651, METLIN ID=63427 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate","Ionization mode":"-","Mass":"288.0093","Retention Time":"0.8785","Score":"45.45","KEGG ID":"C15651","MS1 Composite Spectrum":"(287.002, 5531.31)(288.0054, 995.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 O6 P S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxymethylclavam","Annotations":"2-Hydroxymethylclavam [ C6 H9 N O3, overall=47.48, db=47.48, CAS ID=66036-39-3, KEGG ID=C17357, METLIN ID=71631 ]","CAS Number":"66036-39-3","ChEBI ID":"","Compound Name":"2-Hydroxymethylclavam","Ionization mode":"-","Mass":"143.0583","Retention Time":"6.0594997","Score":"47.48","KEGG ID":"C17357","MS1 Composite Spectrum":"(142.0508, 1445.46)(202.0721, 3101.94)(188.0566, 8109.64)(321.0832, 1638.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-undecanoic acid","Annotations":"2-methyl-undecanoic acid [ C12 H24 O2, overall=46.62, db=46.62, Lipid ID=LMFA01020053, CAS ID=24323-25-9, KEGG ID=, METLIN ID=4335 ]","CAS Number":"24323-25-9","ChEBI ID":"","Compound Name":"2-methyl-undecanoic acid","Ionization mode":"-","Mass":"200.177","Retention Time":"1.09875","Score":"46.62","KEGG ID":"","MS1 Composite Spectrum":"(459.3661, 851.57)(199.1699, 3465.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 O2","Frequency":"4","HMP ID":"","LMP ID":"LMFA01020053"},{"Metabolite":"2-Oxopropyl-CoM","Annotations":"2-Oxopropyl-CoM [ C5 H10 O4 S2, overall=43.14, db=43.14, KEGG ID=C11497, METLIN ID=69072 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxopropyl-CoM","Ionization mode":"-","Mass":"244.0047","Retention Time":"1.40625","Score":"43.14","KEGG ID":"C11497","MS1 Composite Spectrum":"(242.9974, 37704.8)(243.999, 7720.25)(244.9995, 2295.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O4 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3,3'-Dimethylbenzidine","Annotations":"3,3'-Dimethylbenzidine [ C14 H16 N2, overall=64.50, db=64.50, CAS ID=119-93-7, KEGG ID=C14443, METLIN ID=70065 ]","CAS Number":"119-93-7","ChEBI ID":"","Compound Name":"3,3'-Dimethylbenzidine","Ionization mode":"-","Mass":"258.1368","Retention Time":"2.213","Score":"64.5","KEGG ID":"C14443","MS1 Composite Spectrum":"(257.1296, 6765.87)(258.1321, 2123.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2","Frequency":"4","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=67.62, db=67.62, METLIN ID=42845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"422.2661","Retention Time":"1.6615","Score":"67.62","KEGG ID":"","MS1 Composite Spectrum":"(457.2345, 928.4)(421.2591, 2258.2)(422.2631, 858.9)(467.2631, 798.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3?-Acetoxydeoxodihydrogedunin","Annotations":"3?-Acetoxydeoxodihydrogedunin [ C30 H40 O8, overall=34.49, db=34.49, CAS ID=, METLIN ID=43759 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?-Acetoxydeoxodihydrogedunin","Ionization mode":"-","Mass":"528.2751","Retention Time":"1.1405","Score":"34.49","KEGG ID":"","MS1 Composite Spectrum":"(527.2678, 2465.84)(528.2719, 854.34)(529.2828, 835.2)(587.2896, 1617.35)(588.2904, 948.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"321.9799@2.2832499","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"321.9799@2.2832499","Ionization mode":"-","Mass":"321.9799","Retention Time":"2.2832499","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(320.9714, 2171.54)(321.9708, 1161.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"384.1502@2.45175","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"384.1502@2.45175","Ionization mode":"-","Mass":"384.1502","Retention Time":"2.45175","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(383.1427, 2672.3)(384.1467, 1524.58)(385.1405, 2152.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"3-hydroxy-tetradecanedioic acid","Annotations":"3-hydroxy-tetradecanedioic acid [ C14 H26 O5, overall=72.33, db=72.33, Lipid ID=LMFA01170094, METLIN ID=74937, HMP ID=HMDB00394 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-tetradecanedioic acid","Ionization mode":"-","Mass":"274.1779","Retention Time":"1.392","Score":"72.33","KEGG ID":"","MS1 Composite Spectrum":"(547.3545, 697.42)(273.1708, 3088.51)(274.1737, 750.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 O5","Frequency":"4","HMP ID":"HMDB00394","LMP ID":"LMFA01170094"},{"Metabolite":"3-methyl-adipic acid -1.3815","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=83.75, db=83.75, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -1.3815","Ionization mode":"-","Mass":"160.0736","Retention Time":"1.3815","Score":"83.75","KEGG ID":"","MS1 Composite Spectrum":"(365.1434, 586.02)(159.0663, 19481.24)(160.0696, 2180.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"4","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"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=87.22, db=87.22, 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":"140.0585","Retention Time":"6.26725","Score":"87.22","KEGG ID":"C13693","MS1 Composite Spectrum":"(139.0512, 29272.25)(140.0544, 2429.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"401.1021@4.06275","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"401.1021@4.06275","Ionization mode":"-","Mass":"401.1021","Retention Time":"4.06275","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(400.0948, 1831.43)(401.0893, 1144.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"430.0365@1.103","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"430.0365@1.103","Ionization mode":"-","Mass":"430.0365","Retention Time":"1.103","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(429.0292, 1117.06)(430.0331, 685.91)(431.0326, 3501.63)(432.0333, 1200.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one","Annotations":"4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one [ C20 H29 Cl O2, overall=59.74, db=59.74, KEGG ID=C15358, METLIN ID=70830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one","Ionization mode":"-","Mass":"336.1843","Retention Time":"1.18525","Score":"59.74","KEGG ID":"C15358","MS1 Composite Spectrum":"(335.177, 7301.32)(336.185, 1995.74)(337.1826, 1741.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 Cl O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone -2.4285","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=86.89, db=86.89, 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 -2.4285","Ionization mode":"-","Mass":"163.0632","Retention Time":"2.4285","Score":"86.89","KEGG ID":"C19567","MS1 Composite Spectrum":"(162.056, 16189.21)(163.0594, 1891.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"4-Phospho-N-pantothenoylcysteine","Annotations":"4-Phospho-N-pantothenoylcysteine [ C12 H23 N2 O9 P S, overall=44.52, db=44.52, METLIN ID=6014, HMP ID=HMDB01117 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Phospho-N-pantothenoylcysteine","Ionization mode":"-","Mass":"402.0848","Retention Time":"1.19725","Score":"44.52","KEGG ID":"","MS1 Composite Spectrum":"(401.0775, 6971.12)(402.0774, 2138.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N2 O9 P S","Frequency":"4","HMP ID":"HMDB01117","LMP ID":""},{"Metabolite":"5,7,2',5'-Tetramethoxyflavanone","Annotations":"5,7,2',5'-Tetramethoxyflavanone [ C19 H20 O6, overall=84.35, db=84.35, Lipid ID=LMPK12140131, METLIN ID=52621 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,2',5'-Tetramethoxyflavanone","Ionization mode":"-","Mass":"344.1259","Retention Time":"2.37375","Score":"84.35","KEGG ID":"","MS1 Composite Spectrum":"(343.1186, 7409.95)(344.122, 1584.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O6","Frequency":"4","HMP ID":"","LMP ID":"LMPK12140131"},{"Metabolite":"5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide","Annotations":"5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide [ C26 H45 N O6 S, overall=64.81, db=64.81, CAS ID=, METLIN ID=44688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide","Ionization mode":"-","Mass":"499.2965","Retention Time":"3.31","Score":"64.81","KEGG ID":"","MS1 Composite Spectrum":"(498.2892, 3858.29)(499.2935, 1418.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"5?-Cholestane-3?,7?,12?,24,26,27-hexol","Annotations":"5?-Cholestane-3?,7?,12?,24,26,27-hexol [ C27 H48 O6, overall=61.30, db=61.30, METLIN ID=43054 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5?-Cholestane-3?,7?,12?,24,26,27-hexol","Ionization mode":"-","Mass":"514.35","Retention Time":"1.38475","Score":"61.3","KEGG ID":"","MS1 Composite Spectrum":"(513.3427, 1503.92)(514.3447, 986.61)(515.3558, 726.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H48 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"531.2047@1.21425","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"531.2047@1.21425","Ionization mode":"-","Mass":"531.2047","Retention Time":"1.21425","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(530.1974, 3321.48)(531.1998, 1954.8)(532.201, 897.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"582.1791@1.11","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"582.1791@1.11","Ionization mode":"-","Mass":"582.1791","Retention Time":"1.11","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(581.1718, 1202.24)(582.171, 817.85)(583.1596, 2339.36)(584.1619, 1121.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"582.9484@1.4287499","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"582.9484@1.4287499","Ionization mode":"-","Mass":"582.9484","Retention Time":"1.4287499","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(581.9406, 2172.09)(582.9453, 1404.97)(583.9425, 1356.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate -0.98774993","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=71.55, db=71.55, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -0.98774993","Ionization mode":"-","Mass":"370.1808","Retention Time":"0.98774993","Score":"71.55","KEGG ID":"","MS1 Composite Spectrum":"(369.1735, 10658.92)(370.1762, 2463.82)(429.1944, 1635.3)(415.1803, 6046.99)(416.1829, 1497.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5b-Pregnanediol","Annotations":"5b-Pregnanediol [ C21 H36, overall=82.82, db=82.82, CAS ID=26856-62-2, KEGG ID=C01523, METLIN ID=58336, HMP ID=HMDB05943 ]","CAS Number":"26856-62-2","ChEBI ID":"","Compound Name":"5b-Pregnanediol","Ionization mode":"-","Mass":"348.3026","Retention Time":"1.34025","Score":"82.82","KEGG ID":"C01523","MS1 Composite Spectrum":"(347.2954, 5370.87)(348.2982, 1187.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H36","Frequency":"4","HMP ID":"HMDB05943","LMP ID":""},{"Metabolite":"5-Hydroxyindol-2-carboxylic acid","Annotations":"5-Hydroxyindol-2-carboxylic acid [ C9 H7 N O3, overall=79.30, db=79.30, 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":"177.0427","Retention Time":"2.20775","Score":"79.3","KEGG ID":"","MS1 Composite Spectrum":"(212.0142, 713.01)(176.0354, 9853.31)(177.0374, 1448.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"5-Trifluoromethyl-2,4-disulfamoylaniline","Annotations":"5-Trifluoromethyl-2,4-disulfamoylaniline [ C7 H8 F3 N3 O4 S2, overall=42.91, db=42.91, CAS ID=654-62-6, METLIN ID=3181 ]","CAS Number":"654-62-6","ChEBI ID":"","Compound Name":"5-Trifluoromethyl-2,4-disulfamoylaniline","Ionization mode":"-","Mass":"364.9993","Retention Time":"2.922","Score":"42.91","KEGG ID":"","MS1 Composite Spectrum":"(363.991, 2045.13)(364.9928, 636.57)(365.9942, 565.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 F3 N3 O4 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"614.2034@1.342","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"614.2034@1.342","Ionization mode":"-","Mass":"614.2034","Retention Time":"1.342","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(613.1961, 1699.17)(614.2077, 1196.43)(615.2055, 865.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"621.8531@5.75675","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"621.8531@5.75675","Ionization mode":"-","Mass":"621.8531","Retention Time":"5.75675","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(620.8453, 5174.03)(621.8457, 902.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"672.213@1.13775","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"672.213@1.13775","Ionization mode":"-","Mass":"672.213","Retention Time":"1.13775","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(671.2057, 2692.87)(672.1987, 2116.83)(673.2006, 1364.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"6-Methylmercaptopurine","Annotations":"6-Methylmercaptopurine [ C6 H6 N4 S, overall=69.55, db=69.55, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ]","CAS Number":"50-66-8","ChEBI ID":"","Compound Name":"6-Methylmercaptopurine","Ionization mode":"-","Mass":"212.0355","Retention Time":"2.1215","Score":"69.55","KEGG ID":"C16614","MS1 Composite Spectrum":"(211.0282, 19463.11)(212.0309, 2211.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thioguanosine monophosphate","Annotations":"6-Thioguanosine monophosphate [ C10 H14 N5 O7 P S, overall=49.44, db=49.44, CAS ID=15867-02-4, KEGG ID=C16619, METLIN ID=722 ]","CAS Number":"15867-02-4","ChEBI ID":"","Compound Name":"6-Thioguanosine monophosphate","Ionization mode":"-","Mass":"425.0385","Retention Time":"2.78275","Score":"49.44","KEGG ID":"C16619","MS1 Composite Spectrum":"(424.0319, 3351.56)(425.0325, 1010.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N5 O7 P S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thiouric acid -2.2332501","Annotations":"6-Thiouric acid [ C5 H4 N4 O2 S, overall=90.16, db=90.16, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ]","CAS Number":"2002-60-0","ChEBI ID":"","Compound Name":"6-Thiouric acid -2.2332501","Ionization mode":"-","Mass":"244.0256","Retention Time":"2.2332501","Score":"90.16","KEGG ID":"C16613","MS1 Composite Spectrum":"(243.0185, 9207.99)(244.0233, 791.36)(245.0181, 635.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"7-Chloroethyltheophylline -2.9164999","Annotations":"7-Chloroethyltheophylline [ C9 H11 Cl N4 O2, overall=82.91, db=82.91, CAS ID=5878-61-5, METLIN ID=44523 ]","CAS Number":"5878-61-5","ChEBI ID":"","Compound Name":"7-Chloroethyltheophylline -2.9164999","Ionization mode":"-","Mass":"288.0612","Retention Time":"2.9164999","Score":"82.91","KEGG ID":"","MS1 Composite Spectrum":"(287.054, 4678.15)(288.0577, 898.84)(289.052, 1846.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 Cl N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"868.863@5.7067504","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"868.863@5.7067504","Ionization mode":"-","Mass":"868.863","Retention Time":"5.7067504","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(867.8557, 2270.45)(868.8382, 2148.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"8Z-undecenoic acid","Annotations":"8Z-undecenoic acid [ C11 H20 O2, overall=46.56, db=46.56, METLIN ID=34886 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8Z-undecenoic acid","Ionization mode":"-","Mass":"184.1456","Retention Time":"1.2455001","Score":"46.56","KEGG ID":"","MS1 Composite Spectrum":"(427.3032, 1546.82)(183.1386, 2221.31)(243.1596, 924.42)(229.1425, 1311.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H20 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"9,10-Epoxy-18-hydroxystearate","Annotations":"9,10-Epoxy-18-hydroxystearate [ C18 H34 O4, overall=82.36, db=82.36, KEGG ID=C19620, METLIN ID=73267 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,10-Epoxy-18-hydroxystearate","Ionization mode":"-","Mass":"314.2447","Retention Time":"1.11625","Score":"82.36","KEGG ID":"C19620","MS1 Composite Spectrum":"(313.2374, 4535.81)(314.2414, 879.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"90.9769@2.36225","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"90.9769@2.36225","Ionization mode":"-","Mass":"90.9769","Retention Time":"2.36225","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(180.9455, 1414.56)(125.9463, 4365.09)(126.9486, 682.4)(127.9435, 2096.83)(89.9697, 6092.29)(90.9688, 647.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"912.1449@1.0207499","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"912.1449@1.0207499","Ionization mode":"-","Mass":"912.1449","Retention Time":"1.0207499","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(911.1376, 1884.19)(912.1347, 1697.9)(913.1331, 4203.78)(914.1339, 2636.37)(915.1271, 2599.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"914.1421@1.02125","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"914.1421@1.02125","Ionization mode":"-","Mass":"914.1421","Retention Time":"1.02125","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(913.1348, 2691.57)(914.134, 2318.4)(915.1313, 1953.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"953.6111@5.7737494","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"953.6111@5.7737494","Ionization mode":"-","Mass":"953.6111","Retention Time":"5.7737494","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(952.6039, 2208.9)(953.6009, 1023.59)(954.6044, 1958.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione","Annotations":"9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione [ C21 H29 F O6, overall=71.31, db=71.31, CAS ID=337-02-0, KEGG ID=C14638, METLIN ID=70225 ]","CAS Number":"337-02-0","ChEBI ID":"","Compound Name":"9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione","Ionization mode":"-","Mass":"396.1967","Retention Time":"0.87475","Score":"71.31","KEGG ID":"C14638","MS1 Composite Spectrum":"(395.1894, 7059.21)(396.192, 1963.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 F O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Aknadicine","Annotations":"Aknadicine [ C19 H23 N O5, overall=71.94, db=71.94, CAS ID=24148-89-8, KEGG ID=C09325, METLIN ID=67603 ]","CAS Number":"24148-89-8","ChEBI ID":"","Compound Name":"Aknadicine","Ionization mode":"-","Mass":"345.1574","Retention Time":"1.342","Score":"71.94","KEGG ID":"C09325","MS1 Composite Spectrum":"(344.1501, 4883.25)(345.1505, 1252.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Arabinosylhypoxanthine -1.1125001","Annotations":"Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=47.42, db=47.42, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ]","CAS Number":"7013-16-3","ChEBI ID":"","Compound Name":"Arabinosylhypoxanthine -1.1125001","Ionization mode":"-","Mass":"314.0859","Retention Time":"1.1125001","Score":"47.42","KEGG ID":"","MS1 Composite Spectrum":"(627.1592, 1384.88)(628.1634, 1018.43)(313.0792, 2611.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"4","HMP ID":"HMDB03040","LMP ID":""},{"Metabolite":"Arene oxide","Annotations":"Arene oxide [ C6 H6 O, overall=47.62, db=47.62, KEGG ID=C01782, METLIN ID=65651 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arene oxide","Ionization mode":"-","Mass":"94.0417","Retention Time":"1.18625","Score":"47.62","KEGG ID":"C01782","MS1 Composite Spectrum":"(93.0346, 3625.08)(153.0561, 2057.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Glu Gly","Annotations":"Arg Glu Gly [ C13 H24 N6 O6, overall=58.10, db=58.10, METLIN ID=20363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Glu Gly","Ionization mode":"-","Mass":"360.1778","Retention Time":"2.1635","Score":"58.1","KEGG ID":"","MS1 Composite Spectrum":"(359.169, 2978.06)(360.1735, 924.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 N6 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Met Lys","Annotations":"Arg Met Lys [ C17 H35 N7 O4 S, overall=63.15, db=63.15, METLIN ID=23185 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Met Lys","Ionization mode":"-","Mass":"493.2646","Retention Time":"1.8365","Score":"63.15","KEGG ID":"","MS1 Composite Spectrum":"(492.2594, 4713.01)(493.2633, 1419.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N7 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Thr Phe","Annotations":"Asp Thr Phe [ C17 H23 N3 O7, overall=79.77, db=79.77, METLIN ID=20177 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Thr Phe","Ionization mode":"-","Mass":"381.1531","Retention Time":"2.0005","Score":"79.77","KEGG ID":"","MS1 Composite Spectrum":"(380.1456, 10683.14)(381.1494, 2499.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H23 N3 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin B1b aglycone","Annotations":"Avermectin B1b aglycone [ C33 H46 O8, overall=91.41, db=91.41, CAS ID=, KEGG ID=C11963, METLIN ID=63686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin B1b aglycone","Ionization mode":"-","Mass":"616.323","Retention Time":"5.945","Score":"91.41","KEGG ID":"C11963","MS1 Composite Spectrum":"(615.3157, 5716.76)(616.3186, 2334.76)(617.3216, 604.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline -2.939","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=68.16, db=68.16, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline -2.939","Ionization mode":"-","Mass":"260.1521","Retention Time":"2.939","Score":"68.16","KEGG ID":"C10755","MS1 Composite Spectrum":"(259.1448, 5528.56)(260.1439, 1202.91)(305.1503, 1431.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"BAY-60-7550 -1.42225","Annotations":"BAY-60-7550 [ C27 H32 N4 O4, overall=68.36, db=68.36, CAS ID=439083-90-6, METLIN ID=45308 ]","CAS Number":"439083-90-6","ChEBI ID":"","Compound Name":"BAY-60-7550 -1.42225","Ionization mode":"-","Mass":"476.2406","Retention Time":"1.42225","Score":"68.36","KEGG ID":"","MS1 Composite Spectrum":"(511.21, 1163.04)(475.2341, 3821.78)(476.2392, 1507.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N4 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Benzylsuccinate","Annotations":"Benzylsuccinate [ C11 H12 O4, overall=82.43, db=82.43, KEGG ID=C09816, METLIN ID=67953 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Benzylsuccinate","Ionization mode":"-","Mass":"208.0731","Retention Time":"1.1899999","Score":"82.43","KEGG ID":"C09816","MS1 Composite Spectrum":"(207.0659, 9830.59)(208.0681, 1364.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin -2.7367501","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 -2.7367501","Ionization mode":"-","Mass":"308.1733","Retention Time":"2.7367501","Score":"67.65","KEGG ID":"C00732","MS1 Composite Spectrum":"(307.166, 4183.32)(308.1685, 992.72)(309.1678, 680.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"b-Glucose -2.9282498","Annotations":"b-Glucose [ C6 H12 O6, overall=82.92, db=82.92, 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 -2.9282498","Ionization mode":"-","Mass":"180.0635","Retention Time":"2.9282498","Score":"82.92","KEGG ID":"C00221","MS1 Composite Spectrum":"(359.1212, 1338.68)(215.0329, 9705.58)(216.0344, 1170.21)(217.0304, 4177.53)(179.0564, 2066.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O6","Frequency":"4","HMP ID":"HMDB00516","LMP ID":""},{"Metabolite":"bis(7)-Tacrine","Annotations":"bis(7)-Tacrine [ C33 H40 N4, overall=78.27, db=78.27, CAS ID=224445-12-9, METLIN ID=64641 ]","CAS Number":"224445-12-9","ChEBI ID":"","Compound Name":"bis(7)-Tacrine","Ionization mode":"-","Mass":"492.3256","Retention Time":"0.838","Score":"78.27","KEGG ID":"","MS1 Composite Spectrum":"(491.3183, 3468.11)(492.3217, 1231.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Bruceantin","Annotations":"Bruceantin [ C28 H36 O11, overall=58.82, db=58.82, CAS ID=41451-75-6, KEGG ID=C08749, METLIN ID=67168 ]","CAS Number":"41451-75-6","ChEBI ID":"","Compound Name":"Bruceantin","Ionization mode":"-","Mass":"594.2332","Retention Time":"1.07725","Score":"58.82","KEGG ID":"C08749","MS1 Composite Spectrum":"(593.2271, 3471.83)(594.2278, 1330.78)(595.2268, 1077.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O11","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H N3 S","Annotations":"[ C10 H N3 S, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H N3 S","Ionization mode":"-","Mass":"194.9863","Retention Time":"2.134","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(193.9795, 4352.57)(194.9777, 1276.05)(253.9982, 648.68)(424.9475, 1025.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H N3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H16 Cl3 N3","Annotations":"[ C10 H16 Cl3 N3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H16 Cl3 N3","Ionization mode":"-","Mass":"283.0401","Retention Time":"2.8504999","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(318.0089, 1768.48)(282.0342, 2074.53)(328.0392, 744.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 Cl3 N3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H3 N4 O6 S","Annotations":"[ C10 H3 N4 O6 S, overall=45.70, db=0.00, mfg=91.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H3 N4 O6 S","Ionization mode":"-","Mass":"306.977","Retention Time":"1.7032499","Score":"45.7","KEGG ID":"","MS1 Composite Spectrum":"(305.9684, 1280.52)(365.991, 4267.75)(366.9923, 1296.8)(351.9753, 12674.7)(352.9763, 2393.16)(353.9762, 943.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H3 N4 O6 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H13 Cl2 N5 O2 S4","Annotations":"[ C11 H13 Cl2 N5 O2 S4, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H13 Cl2 N5 O2 S4","Ionization mode":"-","Mass":"444.9323","Retention Time":"1.42775","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(443.9257, 956.93)(489.9308, 3623.08)(490.9385, 2111.29)(491.9277, 3191.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 Cl2 N5 O2 S4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H15 N5 O4 S","Annotations":"[ C11 H15 N5 O4 S, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H15 N5 O4 S","Ionization mode":"-","Mass":"313.0841","Retention Time":"2.103","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(312.0768, 3183.28)(313.073, 1364.09)(314.0721, 1457.39)(358.0828, 639.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N5 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H7 Cl N8 O7","Annotations":"[ C11 H7 Cl N8 O7, overall=45.40, db=0.00, mfg=90.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H7 Cl N8 O7","Ionization mode":"-","Mass":"398.0121","Retention Time":"1.428","Score":"45.4","KEGG ID":"","MS1 Composite Spectrum":"(432.9807, 8001.29)(397.0038, 3732.12)(398.0077, 768.16)(399.0017, 1004.49)(443.0102, 4191.97)(444.0124, 791.22)(445.0072, 1378.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H7 Cl N8 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 N O5 S","Annotations":"[ C12 H2 N O5 S, overall=32.69, db=0.00, mfg=65.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 N O5 S","Ionization mode":"-","Mass":"271.9653","Retention Time":"3.795","Score":"32.69","KEGG ID":"","MS1 Composite Spectrum":"(270.958, 6058.52)(271.957, 960.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 N O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H3 O12","Annotations":"[ C12 H3 O12, overall=33.85, db=0.00, mfg=67.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H3 O12","Ionization mode":"-","Mass":"338.9655","Retention Time":"1.40275","Score":"33.85","KEGG ID":"","MS1 Composite Spectrum":"(337.9562, 2929.58)(338.9531, 553.46)(397.9807, 1392.57)(383.9653, 4078.26)(384.9671, 1348.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H3 O12","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H4 N O2","Annotations":"[ C12 H4 N O2, overall=42.77, db=0.00, mfg=85.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H4 N O2","Ionization mode":"-","Mass":"194.0248","Retention Time":"1.5622499","Score":"42.77","KEGG ID":"","MS1 Composite Spectrum":"(193.0175, 6545.23)(194.0204, 800.73)(253.0387, 3606.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H4 N O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H O5 S2 -1.0582501","Annotations":"[ C13 H O5 S2, overall=32.37, db=0.00, mfg=64.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H O5 S2 -1.0582501","Ionization mode":"-","Mass":"300.9264","Retention Time":"1.0582501","Score":"32.37","KEGG ID":"","MS1 Composite Spectrum":"(299.9191, 5464.86)(300.9215, 1031.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H O5 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H20 N7 O","Annotations":"[ C13 H20 N7 O, overall=42.35, db=0.00, mfg=84.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H20 N7 O","Ionization mode":"-","Mass":"290.1731","Retention Time":"1.7197499","Score":"42.35","KEGG ID":"","MS1 Composite Spectrum":"(289.1656, 6904.31)(290.1688, 1328.81)(349.1877, 862.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N7 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H20 N7 O -2.1187499","Annotations":"[ C13 H20 N7 O, overall=31.87, db=0.00, mfg=63.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H20 N7 O -2.1187499","Ionization mode":"-","Mass":"290.1728","Retention Time":"2.1187499","Score":"31.87","KEGG ID":"","MS1 Composite Spectrum":"(289.1655, 2905.46)(290.1683, 938.22)(615.3072, 1887.02)(616.3115, 936.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N7 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H29 Cl N O3","Annotations":"[ C13 H29 Cl N O3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H29 Cl N O3","Ionization mode":"-","Mass":"282.1782","Retention Time":"1.2025","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(281.1753, 1978.1)(341.1975, 1272.21)(327.1764, 2736.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H29 Cl N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H N2 S2","Annotations":"[ C14 H N2 S2, overall=32.08, db=0.00, mfg=64.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H N2 S2","Ionization mode":"-","Mass":"260.9577","Retention Time":"1.19175","Score":"32.08","KEGG ID":"","MS1 Composite Spectrum":"(259.9498, 6372.92)(260.9531, 1105.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H N2 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H2 N O S3","Annotations":"[ C14 H2 N O S3, overall=42.59, db=0.00, mfg=85.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H2 N O S3","Ionization mode":"-","Mass":"295.9294","Retention Time":"0.98025","Score":"42.59","KEGG ID":"","MS1 Composite Spectrum":"(294.9221, 19813.42)(295.9236, 4095.22)(296.9211, 1962.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H2 N O S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H20 N2 O6","Annotations":"[ C14 H20 N2 O6, overall=42.04, db=0.00, mfg=84.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H20 N2 O6","Ionization mode":"-","Mass":"312.1325","Retention Time":"2.6365","Score":"42.04","KEGG ID":"","MS1 Composite Spectrum":"(347.1018, 2247.64)(311.1248, 7140.51)(312.1287, 1286.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N2 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H22 N7 O7","Annotations":"[ C14 H22 N7 O7, overall=47.23, db=0.00, mfg=94.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H22 N7 O7","Ionization mode":"-","Mass":"400.1575","Retention Time":"5.68425","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(399.1501, 4732.24)(400.1541, 1052.89)(445.1557, 30297.29)(446.159, 6791.77)(447.1612, 2198.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N7 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H31 Cl N3 O6 S2","Annotations":"[ C14 H31 Cl N3 O6 S2, overall=46.64, db=0.00, mfg=93.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H31 Cl N3 O6 S2","Ionization mode":"-","Mass":"436.1343","Retention Time":"5.41825","Score":"46.64","KEGG ID":"","MS1 Composite Spectrum":"(435.1267, 10228.75)(436.1305, 2311.95)(437.1245, 4650.47)(438.1307, 989.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H31 Cl N3 O6 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H7 Cl N8 S","Annotations":"[ C14 H7 Cl N8 S, overall=38.11, db=0.00, mfg=76.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H7 Cl N8 S","Ionization mode":"-","Mass":"354.0206","Retention Time":"1.14125","Score":"38.11","KEGG ID":"","MS1 Composite Spectrum":"(353.0134, 4032.23)(354.0147, 1341.37)(355.012, 1882.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H7 Cl N8 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H20 N2 O3","Annotations":"[ C15 H20 N2 O3, overall=42.33, db=0.00, mfg=84.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H20 N2 O3","Ionization mode":"-","Mass":"276.1476","Retention Time":"2.2455","Score":"42.33","KEGG ID":"","MS1 Composite Spectrum":"(311.1137, 1772.73)(275.1403, 4691.63)(276.1435, 926.18)(335.161, 2508.86)(321.1455, 2262.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H23 Cl3 N5 O3 S5","Annotations":"[ C15 H23 Cl3 N5 O3 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H23 Cl3 N5 O3 S5","Ionization mode":"-","Mass":"585.9514","Retention Time":"1.42575","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(584.9444, 1540.67)(585.9448, 975.24)(586.9437, 1252.44)(630.9452, 1121.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 Cl3 N5 O3 S5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H40 Cl2 N10 O S4","Annotations":"[ C15 H40 Cl2 N10 O S4, overall=21.38, db=0.00, mfg=42.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H40 Cl2 N10 O S4","Ionization mode":"-","Mass":"574.1682","Retention Time":"1.03475","Score":"21.38","KEGG ID":"","MS1 Composite Spectrum":"(573.1609, 3866.29)(574.1485, 1335.73)(575.1475, 3277.25)(576.1518, 913.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H40 Cl2 N10 O S4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H6 Cl2 N2 O4 S","Annotations":"[ C15 H6 Cl2 N2 O4 S, overall=36.90, db=0.00, mfg=73.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H6 Cl2 N2 O4 S","Ionization mode":"-","Mass":"379.9421","Retention Time":"1.1934999","Score":"36.9","KEGG ID":"","MS1 Composite Spectrum":"(378.9347, 4754.7)(379.9355, 1389.28)(380.9337, 3328.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H6 Cl2 N2 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H N O7 S","Annotations":"[ C16 H N O7 S, overall=41.36, db=0.00, mfg=82.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H N O7 S","Ionization mode":"-","Mass":"350.9473","Retention Time":"0.97874993","Score":"41.36","KEGG ID":"","MS1 Composite Spectrum":"(349.9405, 7443.78)(350.9415, 2056.58)(351.9402, 925.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H N O7 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H4 N O4 S","Annotations":"[ C16 H4 N O4 S, overall=33.08, db=0.00, mfg=66.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H4 N O4 S","Ionization mode":"-","Mass":"305.9858","Retention Time":"2.9185","Score":"33.08","KEGG ID":"","MS1 Composite Spectrum":"(304.9785, 3835.21)(305.9809, 1034.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H4 N O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H2 N2 O15 S2","Annotations":"[ C17 H2 N2 O15 S2, overall=31.01, db=0.00, mfg=62.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 N2 O15 S2","Ionization mode":"-","Mass":"537.8913","Retention Time":"5.767","Score":"31.01","KEGG ID":"","MS1 Composite Spectrum":"(536.8831, 5593.88)(537.8865, 1150.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 N2 O15 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O3","Annotations":"[ C17 H24 N2 O3, overall=42.60, db=0.00, mfg=85.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O3","Ionization mode":"-","Mass":"304.1784","Retention Time":"1.4405","Score":"42.6","KEGG ID":"","MS1 Composite Spectrum":"(339.1486, 2385.88)(303.1709, 9732.06)(304.174, 1877.32)(349.1771, 2172.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H5 N O3 S3 -2.82325","Annotations":"[ C17 H5 N O3 S3, overall=35.75, db=0.00, mfg=71.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H5 N O3 S3 -2.82325","Ionization mode":"-","Mass":"366.9419","Retention Time":"2.82325","Score":"35.75","KEGG ID":"","MS1 Composite Spectrum":"(365.9346, 2709.7)(366.9385, 979.6)(367.9365, 616.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H5 N O3 S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H7 Cl2 N5 O3 S5","Annotations":"[ C17 H7 Cl2 N5 O3 S5, overall=43.58, db=0.00, mfg=87.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H7 Cl2 N5 O3 S5","Ionization mode":"-","Mass":"558.853","Retention Time":"1.42825","Score":"43.58","KEGG ID":"","MS1 Composite Spectrum":"(557.8457, 6196.61)(558.8481, 1066.21)(559.8427, 4619.58)(560.8479, 907.64)(561.8409, 2211.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H7 Cl2 N5 O3 S5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H2 O13 S5","Annotations":"[ C18 H2 O13 S5, overall=35.16, db=0.00, mfg=70.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H2 O13 S5","Ionization mode":"-","Mass":"585.8128","Retention Time":"5.77225","Score":"35.16","KEGG ID":"","MS1 Composite Spectrum":"(584.8056, 4208.21)(585.8102, 955.44)(586.8059, 1065.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H2 O13 S5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H20 N7","Annotations":"[ C18 H20 N7, overall=37.98, db=0.00, mfg=75.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H20 N7","Ionization mode":"-","Mass":"334.178","Retention Time":"1.1815","Score":"37.98","KEGG ID":"","MS1 Composite Spectrum":"(333.1701, 4772.95)(334.174, 1374.64)(393.1892, 1002.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H24 N14 O4","Annotations":"[ C18 H24 N14 O4, overall=40.79, db=0.00, mfg=81.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H24 N14 O4","Ionization mode":"-","Mass":"500.2089","Retention Time":"6.0565004","Score":"40.79","KEGG ID":"","MS1 Composite Spectrum":"(499.2023, 7010.66)(500.2056, 1775.01)(559.2188, 2291.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N14 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H36 N13 S","Annotations":"[ C18 H36 N13 S, overall=48.31, db=0.00, mfg=96.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H36 N13 S","Ionization mode":"-","Mass":"466.2927","Retention Time":"1.49825","Score":"48.31","KEGG ID":"","MS1 Composite Spectrum":"(501.2619, 8471.52)(502.2644, 2286.47)(503.2602, 3527.73)(504.265, 841.88)(465.2853, 34387.05)(466.2886, 9682.39)(467.2956, 2503.58)(468.2973, 480.14)(525.3062, 800.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H36 N13 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H13 Cl3 N S","Annotations":"[ C19 H13 Cl3 N S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H13 Cl3 N S","Ionization mode":"-","Mass":"391.9849","Retention Time":"2.23475","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(426.9528, 732.8)(390.9765, 2897.0)(436.9769, 817.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H13 Cl3 N S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H15 Cl N5 O S2","Annotations":"[ C19 H15 Cl N5 O S2, overall=35.31, db=0.00, mfg=70.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H15 Cl N5 O S2","Ionization mode":"-","Mass":"428.0416","Retention Time":"1.10975","Score":"35.31","KEGG ID":"","MS1 Composite Spectrum":"(427.0344, 2199.28)(428.0338, 843.93)(429.0315, 1252.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H15 Cl N5 O S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H3 Cl N3 O","Annotations":"[ C19 H3 Cl N3 O, overall=32.80, db=0.00, mfg=65.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H3 Cl N3 O","Ionization mode":"-","Mass":"323.9961","Retention Time":"2.91375","Score":"32.8","KEGG ID":"","MS1 Composite Spectrum":"(322.9895, 2180.75)(323.9882, 835.33)(324.9884, 720.63)(368.9943, 1119.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H3 Cl N3 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H3 N5 O6","Annotations":"[ C19 H3 N5 O6, overall=36.68, db=0.00, mfg=73.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H3 N5 O6","Ionization mode":"-","Mass":"397.0084","Retention Time":"1.71175","Score":"36.68","KEGG ID":"","MS1 Composite Spectrum":"(396.0014, 5746.54)(397.0025, 1676.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H3 N5 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H12 N8 O6","Annotations":"[ C21 H12 N8 O6, overall=38.60, db=0.00, mfg=77.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H12 N8 O6","Ionization mode":"-","Mass":"472.0881","Retention Time":"2.8249998","Score":"38.6","KEGG ID":"","MS1 Composite Spectrum":"(507.0575, 1759.54)(471.081, 4554.65)(472.0812, 1257.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H12 N8 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H28 N4 O2 S","Annotations":"[ C21 H28 N4 O2 S, overall=48.63, db=0.00, mfg=97.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H28 N4 O2 S","Ionization mode":"-","Mass":"400.1934","Retention Time":"1.09975","Score":"48.63","KEGG ID":"","MS1 Composite Spectrum":"(399.1828, 4298.2)(400.1877, 1357.76)(459.2074, 7054.9)(460.2108, 1766.7)(461.2068, 665.09)(445.1904, 3661.97)(446.1926, 1504.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N4 O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H9 N3 O S2","Annotations":"[ C21 H9 N3 O S2, overall=44.71, db=0.00, mfg=89.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H9 N3 O S2","Ionization mode":"-","Mass":"383.0178","Retention Time":"1.5795001","Score":"44.71","KEGG ID":"","MS1 Composite Spectrum":"(382.0109, 6438.13)(383.0131, 1647.74)(384.0145, 941.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H9 N3 O S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H10","Annotations":"[ C22 H10, overall=38.06, db=0.00, mfg=76.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H10","Ionization mode":"-","Mass":"274.0802","Retention Time":"0.73625","Score":"38.06","KEGG ID":"","MS1 Composite Spectrum":"(593.1581, 675.61)(273.0728, 6209.17)(274.0653, 1438.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H6 N6","Annotations":"[ C22 H6 N6, overall=31.41, db=0.00, mfg=62.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H6 N6","Ionization mode":"-","Mass":"354.0643","Retention Time":"1.1065","Score":"31.41","KEGG ID":"","MS1 Composite Spectrum":"(767.1448, 2464.44)(768.1482, 1532.44)(353.0548, 2029.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H6 N6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H6 O27","Annotations":"[ C22 H6 O27, overall=24.09, db=0.00, mfg=48.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H6 O27","Ionization mode":"-","Mass":"701.9132","Retention Time":"1.14125","Score":"24.09","KEGG ID":"","MS1 Composite Spectrum":"(700.9059, 8186.9)(701.9087, 819.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H6 O27","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H14 N2 O8","Annotations":"[ C23 H14 N2 O8, overall=40.31, db=0.00, mfg=80.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H14 N2 O8","Ionization mode":"-","Mass":"446.0752","Retention Time":"0.686","Score":"40.31","KEGG ID":"","MS1 Composite Spectrum":"(445.0679, 3732.55)(446.0717, 852.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H14 N2 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H24 Cl3 N8 O8 S","Annotations":"[ C23 H24 Cl3 N8 O8 S, overall=45.70, db=0.00, mfg=91.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H24 Cl3 N8 O8 S","Ionization mode":"-","Mass":"677.0505","Retention Time":"1.4684999","Score":"45.7","KEGG ID":"","MS1 Composite Spectrum":"(676.0433, 4761.69)(677.0466, 1595.84)(678.04, 4720.74)(679.0434, 1610.34)(680.0384, 2124.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 Cl3 N8 O8 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H2 N3 O15 S","Annotations":"[ C24 H2 N3 O15 S, overall=33.33, db=0.00, mfg=66.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H2 N3 O15 S","Ionization mode":"-","Mass":"603.9207","Retention Time":"5.6605","Score":"33.33","KEGG ID":"","MS1 Composite Spectrum":"(602.9131, 3306.53)(603.9174, 750.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H2 N3 O15 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H34 N7 O2","Annotations":"[ C24 H34 N7 O2, overall=40.84, db=0.00, mfg=81.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H34 N7 O2","Ionization mode":"-","Mass":"452.2761","Retention Time":"1.4732499","Score":"40.84","KEGG ID":"","MS1 Composite Spectrum":"(487.2432, 1350.01)(451.2694, 6554.71)(452.273, 1846.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N7 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C24 O","Annotations":"[ C24 O, overall=39.78, db=0.00, mfg=79.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 O","Ionization mode":"-","Mass":"303.9945","Retention Time":"2.8345003","Score":"39.78","KEGG ID":"","MS1 Composite Spectrum":"(302.9874, 5775.36)(303.9874, 1491.81)(304.9815, 1269.4)(363.0069, 796.82)(348.9925, 3621.12)(349.9947, 906.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H16 Cl2 N2 O S","Annotations":"[ C26 H16 Cl2 N2 O S, overall=36.65, db=0.00, mfg=73.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H16 Cl2 N2 O S","Ionization mode":"-","Mass":"474.0314","Retention Time":"1.42625","Score":"36.65","KEGG ID":"","MS1 Composite Spectrum":"(509.0017, 5284.81)(510.0153, 1592.4)(511.0026, 5199.37)(512.0135, 2101.12)(513.0043, 2624.03)(473.02, 1374.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H16 Cl2 N2 O S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H40 O8","Annotations":"[ C26 H40 O8, overall=49.76, db=0.00, mfg=99.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H40 O8","Ionization mode":"-","Mass":"480.2719","Retention Time":"2.5367498","Score":"49.76","KEGG ID":"","MS1 Composite Spectrum":"(959.5368, 10774.01)(960.5398, 5770.82)(961.544, 1877.74)(515.2413, 34032.16)(516.2447, 9635.68)(517.2396, 12163.61)(518.2422, 2878.41)(519.2442, 598.83)(479.2647, 128237.04)(480.2681, 35459.11)(481.271, 6855.09)(482.2729, 955.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H40 O8 -3.259","Annotations":"[ C26 H40 O8, overall=49.89, db=0.00, mfg=99.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H40 O8 -3.259","Ionization mode":"-","Mass":"480.2725","Retention Time":"3.259","Score":"49.89","KEGG ID":"","MS1 Composite Spectrum":"(959.5372, 26792.31)(960.541, 15214.99)(961.5434, 5178.09)(962.546, 1247.97)(515.2413, 83632.7)(516.2446, 23395.82)(517.2397, 28283.47)(518.2423, 8368.33)(519.2436, 1039.51)(479.2654, 335792.22)(480.2683, 95702.64)(481.2708, 18914.06)(482.2736, 1630.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H19 N18 O2","Annotations":"[ C27 H19 N18 O2, overall=36.23, db=0.00, mfg=72.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H19 N18 O2","Ionization mode":"-","Mass":"627.1923","Retention Time":"1.07775","Score":"36.23","KEGG ID":"","MS1 Composite Spectrum":"(626.1855, 4972.31)(627.1891, 2042.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H19 N18 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H30 N2","Annotations":"[ C27 H30 N2, overall=39.66, db=0.00, mfg=79.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H30 N2","Ionization mode":"-","Mass":"382.2397","Retention Time":"0.84425","Score":"39.66","KEGG ID":"","MS1 Composite Spectrum":"(381.2325, 3268.28)(382.2356, 986.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 N2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H38 N4 O7","Annotations":"[ C27 H38 N4 O7, overall=43.82, db=0.00, mfg=87.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H38 N4 O7","Ionization mode":"-","Mass":"530.2735","Retention Time":"1.8065001","Score":"43.82","KEGG ID":"","MS1 Composite Spectrum":"(565.2394, 727.62)(529.2659, 4792.03)(530.2714, 1611.26)(531.273, 612.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 N4 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H26 N7 O2","Annotations":"[ C28 H26 N7 O2, overall=39.00, db=0.00, mfg=77.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H26 N7 O2","Ionization mode":"-","Mass":"492.2148","Retention Time":"1.0065","Score":"39","KEGG ID":"","MS1 Composite Spectrum":"(527.1837, 2293.46)(491.2075, 13566.33)(492.2105, 3646.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H26 N7 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H27 N8 O4","Annotations":"[ C28 H27 N8 O4, overall=38.30, db=0.00, mfg=76.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H27 N8 O4","Ionization mode":"-","Mass":"539.2167","Retention Time":"0.901","Score":"38.3","KEGG ID":"","MS1 Composite Spectrum":"(538.2081, 3411.93)(539.2118, 1238.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H27 N8 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H32 N21 O2","Annotations":"[ C28 H32 N21 O2, overall=37.08, db=0.00, mfg=74.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H32 N21 O2","Ionization mode":"-","Mass":"694.305","Retention Time":"2.7884998","Score":"37.08","KEGG ID":"","MS1 Composite Spectrum":"(693.2973, 3011.5)(694.3018, 1098.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H32 N21 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H44 N3 O","Annotations":"[ C28 H44 N3 O, overall=38.64, db=0.00, mfg=77.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H44 N3 O","Ionization mode":"-","Mass":"438.3487","Retention Time":"1.03525","Score":"38.64","KEGG ID":"","MS1 Composite Spectrum":"(437.3414, 4289.25)(438.3464, 1397.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N3 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H22 Cl N4 O29 S","Annotations":"[ C29 H22 Cl N4 O29 S, overall=41.51, db=0.00, mfg=83.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H22 Cl N4 O29 S","Ionization mode":"-","Mass":"956.9786","Retention Time":"2.28225","Score":"41.51","KEGG ID":"","MS1 Composite Spectrum":"(955.9714, 11006.2)(956.9749, 2577.03)(957.9699, 3280.59)(958.9717, 909.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H22 Cl N4 O29 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H14 N5 O3","Annotations":"[ C3 H14 N5 O3, overall=29.68, db=0.00, mfg=59.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H14 N5 O3","Ionization mode":"-","Mass":"168.1088","Retention Time":"1.20125","Score":"29.68","KEGG ID":"","MS1 Composite Spectrum":"(167.1011, 1525.33)(227.1225, 4339.72)(228.1274, 763.63)(213.1105, 866.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H14 N5 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H8 N O S2","Annotations":"[ C3 H8 N O S2, overall=22.11, db=0.00, mfg=44.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H8 N O S2","Ionization mode":"-","Mass":"138.0038","Retention Time":"1.00425","Score":"22.11","KEGG ID":"","MS1 Composite Spectrum":"(136.9967, 3337.15)(183.0012, 2321.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 N O S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H46 N21 O4","Annotations":"[ C30 H46 N21 O4, overall=32.86, db=0.00, mfg=65.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H46 N21 O4","Ionization mode":"-","Mass":"764.405","Retention Time":"5.71","Score":"32.86","KEGG ID":"","MS1 Composite Spectrum":"(763.3953, 2461.09)(764.4013, 1117.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H46 N21 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H61 Cl3 N16 O12","Annotations":"[ C30 H61 Cl3 N16 O12, overall=38.85, db=0.00, mfg=77.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H61 Cl3 N16 O12","Ionization mode":"-","Mass":"942.3715","Retention Time":"1.11475","Score":"38.85","KEGG ID":"","MS1 Composite Spectrum":"(941.3642, 2053.21)(942.3644, 1049.81)(943.3659, 2412.29)(944.3684, 699.52)(945.3605, 1247.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H61 Cl3 N16 O12","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H20 N2 O10 S","Annotations":"[ C31 H20 N2 O10 S, overall=47.32, db=0.00, mfg=94.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H20 N2 O10 S","Ionization mode":"-","Mass":"612.0845","Retention Time":"1.3355","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(611.0773, 9545.91)(612.0805, 2908.7)(613.0797, 1237.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H20 N2 O10 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H37 N2 S","Annotations":"[ C31 H37 N2 S, overall=18.82, db=0.00, mfg=37.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H37 N2 S","Ionization mode":"-","Mass":"469.2678","Retention Time":"1.481","Score":"18.82","KEGG ID":"","MS1 Composite Spectrum":"(468.2605, 3457.41)(469.2716, 1808.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H37 N2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H21 N14 O","Annotations":"[ C32 H21 N14 O, overall=35.24, db=0.00, mfg=70.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H21 N14 O","Ionization mode":"-","Mass":"617.2023","Retention Time":"1.6855","Score":"35.24","KEGG ID":"","MS1 Composite Spectrum":"(616.195, 3069.01)(617.1993, 1365.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H21 N14 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H21 N3 O3","Annotations":"[ C33 H21 N3 O3, overall=38.13, db=0.00, mfg=76.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H21 N3 O3","Ionization mode":"-","Mass":"507.1597","Retention Time":"1.49425","Score":"38.13","KEGG ID":"","MS1 Composite Spectrum":"(506.1518, 3232.71)(507.1542, 1076.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H21 N3 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H30 N17 O","Annotations":"[ C33 H30 N17 O, overall=31.37, db=0.00, mfg=62.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H30 N17 O","Ionization mode":"-","Mass":"680.2797","Retention Time":"5.9955","Score":"31.37","KEGG ID":"","MS1 Composite Spectrum":"(679.2727, 2757.92)(680.2791, 1364.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H30 N17 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H26 Cl N2","Annotations":"[ C35 H26 Cl N2, overall=33.37, db=0.00, mfg=66.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H26 Cl N2","Ionization mode":"-","Mass":"509.1766","Retention Time":"1.24275","Score":"33.37","KEGG ID":"","MS1 Composite Spectrum":"(508.1693, 3293.09)(509.1711, 1747.41)(510.1729, 1689.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H26 Cl N2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H35 N2 O4","Annotations":"[ C35 H35 N2 O4, overall=37.10, db=0.00, mfg=74.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H35 N2 O4","Ionization mode":"-","Mass":"547.2598","Retention Time":"1.5997499","Score":"37.1","KEGG ID":"","MS1 Composite Spectrum":"(546.2525, 3702.18)(547.2571, 1320.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H35 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H39 Cl2 N4 O S3","Annotations":"[ C36 H39 Cl2 N4 O S3, overall=38.93, db=0.00, mfg=77.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H39 Cl2 N4 O S3","Ionization mode":"-","Mass":"709.1634","Retention Time":"2.4242501","Score":"38.93","KEGG ID":"","MS1 Composite Spectrum":"(708.1577, 4349.16)(709.1606, 2073.08)(710.1614, 3860.78)(711.1661, 1856.83)(712.1658, 1394.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H39 Cl2 N4 O S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H27 N O10","Annotations":"[ C38 H27 N O10, overall=46.86, db=0.00, mfg=93.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H27 N O10","Ionization mode":"-","Mass":"657.1638","Retention Time":"1.462","Score":"46.86","KEGG ID":"","MS1 Composite Spectrum":"(656.1563, 7901.18)(657.1584, 3220.1)(658.1619, 1208.99)(716.1814, 1331.11)(717.1802, 905.84)(702.162, 2262.05)(703.165, 1260.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H27 N O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H43 N4 O S3","Annotations":"[ C38 H43 N4 O S3, overall=40.35, db=0.00, mfg=80.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H43 N4 O S3","Ionization mode":"-","Mass":"667.2604","Retention Time":"0.837","Score":"40.35","KEGG ID":"","MS1 Composite Spectrum":"(666.2524, 3841.65)(667.2547, 1935.15)(668.254, 1414.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H43 N4 O S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H66 O10","Annotations":"[ C39 H66 O10, overall=48.95, db=0.00, mfg=97.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H66 O10","Ionization mode":"-","Mass":"694.4649","Retention Time":"1.6752499","Score":"48.95","KEGG ID":"","MS1 Composite Spectrum":"(693.4577, 12512.96)(694.4612, 5220.59)(695.4639, 1568.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H66 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H4 N3 O S3","Annotations":"[ C4 H4 N3 O S3, overall=37.99, db=0.00, mfg=75.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H4 N3 O S3","Ionization mode":"-","Mass":"205.9501","Retention Time":"2.1045","Score":"37.99","KEGG ID":"","MS1 Composite Spectrum":"(204.9428, 5089.4)(205.9429, 701.81)(206.9453, 778.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 N3 O S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H7 Cl N2 O6 S2","Annotations":"[ C4 H7 Cl N2 O6 S2, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H7 Cl N2 O6 S2","Ionization mode":"-","Mass":"277.9436","Retention Time":"7.3445","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(276.9371, 2286.38)(336.9572, 1097.13)(322.9416, 1726.4)(323.9405, 749.29)(324.941, 507.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 Cl N2 O6 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H58 N O16 S","Annotations":"[ C40 H58 N O16 S, overall=46.75, db=0.00, mfg=93.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H58 N O16 S","Ionization mode":"-","Mass":"840.3469","Retention Time":"6.53725","Score":"46.75","KEGG ID":"","MS1 Composite Spectrum":"(839.3395, 4620.87)(840.3437, 1929.88)(841.345, 878.22)(885.3458, 1323.0)(886.346, 746.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H58 N O16 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H6 Cl2 N6 O13 S3","Annotations":"[ C40 H6 Cl2 N6 O13 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H6 Cl2 N6 O13 S3","Ionization mode":"-","Mass":"943.8588","Retention Time":"5.70075","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(978.8226, 1408.41)(942.8485, 1518.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H6 Cl2 N6 O13 S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H68 O8 S -1.8364999","Annotations":"[ C41 H68 O8 S, overall=48.07, db=0.00, mfg=96.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H68 O8 S -1.8364999","Ionization mode":"-","Mass":"720.4628","Retention Time":"1.8364999","Score":"48.07","KEGG ID":"","MS1 Composite Spectrum":"(719.4565, 3947.78)(720.4599, 1737.64)(721.4599, 696.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H68 O8 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H23 N6 O3","Annotations":"[ C42 H23 N6 O3, overall=31.05, db=0.00, mfg=62.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H23 N6 O3","Ionization mode":"-","Mass":"659.1805","Retention Time":"1.073","Score":"31.05","KEGG ID":"","MS1 Composite Spectrum":"(658.1755, 3457.28)(659.1827, 1616.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H23 N6 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H27 N4 O12 S2","Annotations":"[ C42 H27 N4 O12 S2, overall=49.06, db=0.00, mfg=98.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H27 N4 O12 S2","Ionization mode":"-","Mass":"843.1072","Retention Time":"1.4775","Score":"49.06","KEGG ID":"","MS1 Composite Spectrum":"(842.0999, 13024.96)(843.1026, 6085.78)(844.1018, 2935.49)(845.1018, 1222.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H27 N4 O12 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H40 N4 S2","Annotations":"[ C49 H40 N4 S2, overall=36.43, db=0.00, mfg=72.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H40 N4 S2","Ionization mode":"-","Mass":"748.267","Retention Time":"5.99575","Score":"36.43","KEGG ID":"","MS1 Composite Spectrum":"(747.261, 1904.93)(748.2654, 1117.91)(749.2672, 850.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H40 N4 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H98 Cl N4 O7","Annotations":"[ C49 H98 Cl N4 O7, overall=32.79, db=0.00, mfg=65.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H98 Cl N4 O7","Ionization mode":"-","Mass":"889.7099","Retention Time":"5.76625","Score":"32.79","KEGG ID":"","MS1 Composite Spectrum":"(888.7026, 2070.75)(889.7089, 955.39)(890.7084, 1297.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H98 Cl N4 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H3 N3 S3","Annotations":"[ C5 H3 N3 S3, overall=38.59, db=0.00, mfg=77.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H3 N3 S3","Ionization mode":"-","Mass":"200.9494","Retention Time":"1.84725","Score":"38.59","KEGG ID":"","MS1 Composite Spectrum":"(235.919, 14033.71)(236.92, 2794.99)(237.9163, 5692.32)(199.942, 11923.34)(200.9487, 3707.65)(259.9624, 4547.7)(260.9646, 774.32)(245.9477, 18207.08)(246.9491, 3607.68)(247.95, 1298.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H3 N3 S3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 Cl O4 -2.2680001","Annotations":"[ C5 H6 Cl O4, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 Cl O4 -2.2680001","Ionization mode":"-","Mass":"164.9972","Retention Time":"2.2680001","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(199.9682, 1863.22)(163.9881, 2988.34)(224.0084, 1525.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 Cl O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H8 N O5","Annotations":"[ C5 H8 N O5, overall=23.76, db=0.00, mfg=47.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H8 N O5","Ionization mode":"-","Mass":"162.0406","Retention Time":"6.269","Score":"23.76","KEGG ID":"","MS1 Composite Spectrum":"(197.0107, 1160.07)(161.0335, 2323.45)(207.0386, 3134.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H48 N2 O2","Annotations":"[ C50 H48 N2 O2, overall=28.23, db=0.00, mfg=56.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H48 N2 O2","Ionization mode":"-","Mass":"708.3734","Retention Time":"1.1265","Score":"28.23","KEGG ID":"","MS1 Composite Spectrum":"(1415.7389, 2807.8)(1416.7415, 2070.7)(1417.7448, 1431.64)(1418.7456, 275.29)(707.3655, 1744.86)(708.365, 1160.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H48 N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H54 Cl N4 O8","Annotations":"[ C50 H54 Cl N4 O8, overall=30.03, db=0.00, mfg=60.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H54 Cl N4 O8","Ionization mode":"-","Mass":"873.362","Retention Time":"1.47625","Score":"30.03","KEGG ID":"","MS1 Composite Spectrum":"(872.3547, 2105.72)(873.3579, 1171.17)(874.3669, 1444.72)(875.3726, 607.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H54 Cl N4 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C54 H55 N15 O S2","Annotations":"[ C54 H55 N15 O S2, overall=41.08, db=0.00, mfg=82.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C54 H55 N15 O S2","Ionization mode":"-","Mass":"993.4155","Retention Time":"1.0622501","Score":"41.08","KEGG ID":"","MS1 Composite Spectrum":"(992.4082, 3612.61)(993.4106, 2664.18)(994.4116, 1533.49)(1038.4141, 1708.83)(1039.418, 1062.85)(1040.4205, 828.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H55 N15 O S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C56 H54 N14 O2","Annotations":"[ C56 H54 N14 O2, overall=45.82, db=0.00, mfg=91.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C56 H54 N14 O2","Ionization mode":"-","Mass":"954.4553","Retention Time":"1.03925","Score":"45.82","KEGG ID":"","MS1 Composite Spectrum":"(953.448, 5502.39)(954.4498, 3776.52)(955.4531, 1596.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C56 H54 N14 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C57 H68 Cl N9 O2","Annotations":"[ C57 H68 Cl N9 O2, overall=30.37, db=0.00, mfg=60.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C57 H68 Cl N9 O2","Ionization mode":"-","Mass":"945.5201","Retention Time":"2.32125","Score":"30.37","KEGG ID":"","MS1 Composite Spectrum":"(944.5128, 1627.98)(945.5091, 1258.42)(946.5097, 1113.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C57 H68 Cl N9 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H O4 S -2.8622499","Annotations":"[ C6 H O4 S, overall=30.08, db=0.00, mfg=60.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H O4 S -2.8622499","Ionization mode":"-","Mass":"168.9596","Retention Time":"2.8622499","Score":"30.08","KEGG ID":"","MS1 Composite Spectrum":"(167.9523, 4480.97)(168.9543, 926.25)(213.9588, 880.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H10 Cl2 N4 O3 S","Annotations":"[ C6 H10 Cl2 N4 O3 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H10 Cl2 N4 O3 S","Ionization mode":"-","Mass":"287.9857","Retention Time":"5.40975","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(286.9778, 1268.01)(610.9414, 1644.66)(611.9413, 568.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 Cl2 N4 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H14 N3 O5 S2","Annotations":"[ C7 H14 N3 O5 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H14 N3 O5 S2","Ionization mode":"-","Mass":"284.0373","Retention Time":"2.75225","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(319.0066, 4851.62)(283.0302, 5454.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N3 O5 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 N3 O3 S","Annotations":"[ C7 H2 N3 O3 S, overall=32.57, db=0.00, mfg=65.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 N3 O3 S","Ionization mode":"-","Mass":"207.9802","Retention Time":"13.3755","Score":"32.57","KEGG ID":"","MS1 Composite Spectrum":"(206.973, 9747.87)(207.9763, 1350.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 N3 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H6 Cl2 N4 S2","Annotations":"[ C7 H6 Cl2 N4 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H6 Cl2 N4 S2","Ionization mode":"-","Mass":"279.9412","Retention Time":"7.29275","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(278.9353, 1323.42)(338.9547, 861.97)(324.9393, 2858.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2 N4 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H13 N7 S","Annotations":"[ C8 H13 N7 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H13 N7 S","Ionization mode":"-","Mass":"239.0912","Retention Time":"2.39825","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(274.0647, 1210.83)(238.0835, 2346.23)(239.0835, 911.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N7 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 Cl N O3 S4","Annotations":"[ C8 H2 Cl N O3 S4, overall=23.43, db=0.00, mfg=46.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 Cl N O3 S4","Ionization mode":"-","Mass":"322.8617","Retention Time":"1.21675","Score":"23.43","KEGG ID":"","MS1 Composite Spectrum":"(357.8295, 1496.67)(321.8584, 1831.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 Cl N O3 S4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 N2 O5 S","Annotations":"[ C8 H4 N2 O5 S, overall=37.74, db=0.00, mfg=75.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 N2 O5 S","Ionization mode":"-","Mass":"239.9838","Retention Time":"6.2669997","Score":"37.74","KEGG ID":"","MS1 Composite Spectrum":"(238.9765, 9459.02)(239.9788, 1983.32)(240.9778, 1052.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 N2 O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 N2 O5 S -7.5942497","Annotations":"[ C8 H4 N2 O5 S, overall=43.99, db=0.00, mfg=87.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 N2 O5 S -7.5942497","Ionization mode":"-","Mass":"239.9836","Retention Time":"7.5942497","Score":"43.99","KEGG ID":"","MS1 Composite Spectrum":"(238.9767, 4033.37)(239.9775, 432.19)(240.9782, 354.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 N2 O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 N O3","Annotations":"[ C8 H5 N O3, overall=49.31, db=0.00, mfg=98.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 N O3","Ionization mode":"-","Mass":"163.0272","Retention Time":"2.362","Score":"49.31","KEGG ID":"","MS1 Composite Spectrum":"(162.0197, 9159.92)(163.0229, 1203.59)(222.0411, 59479.18)(223.0447, 6773.35)(224.0489, 1238.34)(208.0211, 1239.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H12 O3 S","Annotations":"[ C9 H12 O3 S, overall=48.27, db=0.00, mfg=96.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H12 O3 S","Ionization mode":"-","Mass":"200.0509","Retention Time":"1.11525","Score":"48.27","KEGG ID":"","MS1 Composite Spectrum":"(199.0435, 42492.77)(200.0472, 4328.02)(201.0425, 3269.92)(259.0615, 3121.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Candletoxin A","Annotations":"Candletoxin A [ C35 H44 O9, overall=47.23, db=47.23, CAS ID=64854-99-5, KEGG ID=C09068, METLIN ID=67401 ]","CAS Number":"64854-99-5","ChEBI ID":"","Compound Name":"Candletoxin A","Ionization mode":"-","Mass":"654.3079","Retention Time":"1.58075","Score":"47.23","KEGG ID":"C09068","MS1 Composite Spectrum":"(653.3006, 2935.72)(654.3058, 1133.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 O9","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=78.89, db=78.89, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa","Ionization mode":"-","Mass":"226.0953","Retention Time":"3.205","Score":"78.89","KEGG ID":"C07562","MS1 Composite Spectrum":"(225.088, 8425.0)(226.0915, 1463.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cefacetrile -1.6444999","Annotations":"Cefacetrile [ C13 H13 N3 O6 S, overall=62.23, db=62.23, CAS ID=23239-41-0, KEGG ID=C12691, METLIN ID=69472 ]","CAS Number":"23239-41-0","ChEBI ID":"","Compound Name":"Cefacetrile -1.6444999","Ionization mode":"-","Mass":"339.0535","Retention Time":"1.6444999","Score":"62.23","KEGG ID":"C12691","MS1 Composite Spectrum":"(338.0481, 1339.02)(398.0664, 1965.41)(399.076, 1097.27)(384.0511, 4391.29)(385.054, 1320.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N3 O6 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cephalothin","Annotations":"Cephalothin [ C16 H16 N2 O6 S2, overall=80.47, db=80.47, CAS ID=153-61-7, KEGG ID=C07761, METLIN ID=1638 ]","CAS Number":"153-61-7","ChEBI ID":"","Compound Name":"Cephalothin","Ionization mode":"-","Mass":"456.0634","Retention Time":"1.505","Score":"80.47","KEGG ID":"C07761","MS1 Composite Spectrum":"(455.0561, 26179.82)(456.0595, 4863.35)(457.0561, 2645.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O6 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Chaksine -1.4250001","Annotations":"Chaksine [ C22 H38 N6 O4, overall=65.28, db=65.28, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ]","CAS Number":"486-53-3","ChEBI ID":"","Compound Name":"Chaksine -1.4250001","Ionization mode":"-","Mass":"450.2948","Retention Time":"1.4250001","Score":"65.28","KEGG ID":"C09940","MS1 Composite Spectrum":"(449.2885, 1705.23)(509.311, 2695.04)(510.3134, 493.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 N6 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Chenodeoxycholic acid 3-sulfate -1.041","Annotations":"Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=98.16, db=98.16, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ]","CAS Number":"128012-96-4","ChEBI ID":"","Compound Name":"Chenodeoxycholic acid 3-sulfate -1.041","Ionization mode":"-","Mass":"472.249","Retention Time":"1.041","Score":"98.16","KEGG ID":"","MS1 Composite Spectrum":"(943.4908, 2752.0)(944.4935, 1377.51)(471.2418, 133307.77)(472.2449, 37585.99)(473.2447, 10658.73)(474.2455, 2352.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05020024"},{"Metabolite":"Chlorfenvinphos -1.507","Annotations":"Chlorfenvinphos [ C12 H14 Cl3 O4 P, overall=64.56, db=64.56, CAS ID=470-90-6, KEGG ID=C18654, METLIN ID=72440 ]","CAS Number":"470-90-6","ChEBI ID":"","Compound Name":"Chlorfenvinphos -1.507","Ionization mode":"-","Mass":"417.99","Retention Time":"1.507","Score":"64.56","KEGG ID":"C18654","MS1 Composite Spectrum":"(416.9827, 5559.98)(417.9854, 1469.87)(418.9846, 945.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 Cl3 O4 P","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorotoluron","Annotations":"Chlorotoluron [ C10 H13 Cl N2 O, overall=46.74, db=46.74, CAS ID=15545-48-9, KEGG ID=C18817, METLIN ID=72582 ]","CAS Number":"15545-48-9","ChEBI ID":"","Compound Name":"Chlorotoluron","Ionization mode":"-","Mass":"152.0494","Retention Time":"1.1274999","Score":"46.74","KEGG ID":"C18817","MS1 Composite Spectrum":"(349.0924, 714.53)(151.0401, 2150.88)(152.036, 1090.59)(211.0648, 2665.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 Cl N2 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"cholesteryl beta-D-glucoside","Annotations":"cholesteryl beta-D-glucoside [ C33 H56 O6, overall=60.06, db=60.06, Lipid ID=LMST01010173, KEGG ID=C03855, METLIN ID=57618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cholesteryl beta-D-glucoside","Ionization mode":"-","Mass":"608.4287","Retention Time":"1.382","Score":"60.06","KEGG ID":"C03855","MS1 Composite Spectrum":"(607.4214, 2305.34)(608.4245, 1471.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H56 O6","Frequency":"4","HMP ID":"","LMP ID":"LMST01010173"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.8327498","Annotations":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=48.12, db=48.12, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ]","CAS Number":"162794-84-5","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.8327498","Ionization mode":"-","Mass":"206.0599","Retention Time":"2.8327498","Score":"48.12","KEGG ID":"C14092","MS1 Composite Spectrum":"(411.1098, 1721.07)(241.0294, 4180.67)(242.039, 853.47)(243.0255, 2023.93)(457.1165, 613.19)(205.0524, 4137.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene","Annotations":"cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene [ C12 H10 O2 S, overall=74.69, db=74.69, KEGG ID=C06721, METLIN ID=66503 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene","Ionization mode":"-","Mass":"218.0377","Retention Time":"2.872","Score":"74.69","KEGG ID":"C06721","MS1 Composite Spectrum":"(217.0304, 14791.05)(218.0341, 1793.5)(219.0384, 685.5)(277.0503, 1719.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O2 S","Frequency":"4","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=99.31, db=99.31, 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":"230.0793","Retention Time":"1.59775","Score":"99.31","KEGG ID":"C11456","MS1 Composite Spectrum":"(229.072, 35744.34)(230.0754, 3824.26)(231.0789, 796.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Collettiside I","Annotations":"Collettiside I [ C34 H56 O8, overall=72.55, db=72.55, Lipid ID=LMST01080092, METLIN ID=84243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Collettiside I","Ionization mode":"-","Mass":"592.3966","Retention Time":"2.3604999","Score":"72.55","KEGG ID":"","MS1 Composite Spectrum":"(591.3894, 3592.1)(592.3925, 1356.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H56 O8","Frequency":"4","HMP ID":"","LMP ID":"LMST01080092"},{"Metabolite":"Cys Ser Ser","Annotations":"Cys Ser Ser [ C9 H17 N3 O6 S, overall=65.57, db=65.57, METLIN ID=18606 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Ser Ser","Ionization mode":"-","Mass":"295.0824","Retention Time":"2.304","Score":"65.57","KEGG ID":"","MS1 Composite Spectrum":"(294.0752, 5242.13)(295.0792, 1333.88)(296.0743, 2305.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O6 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Tyr","Annotations":"Cys Tyr [ C12 H16 N2 O4 S, overall=95.20, db=95.20, METLIN ID=23992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Tyr","Ionization mode":"-","Mass":"330.0885","Retention Time":"3.39225","Score":"95.2","KEGG ID":"","MS1 Composite Spectrum":"(329.0813, 8971.05)(330.0851, 1331.77)(331.0821, 814.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N2 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"D-Apiitol","Annotations":"D-Apiitol [ C5 H12 O5, overall=49.95, db=49.95, CAS ID=10592-17-3, KEGG ID=C01569, METLIN ID=65615 ]","CAS Number":"10592-17-3","ChEBI ID":"","Compound Name":"D-Apiitol","Ionization mode":"-","Mass":"198.0756","Retention Time":"2.3780003","Score":"49.95","KEGG ID":"C01569","MS1 Composite Spectrum":"(197.0679, 3786.62)(198.071, 589.18)(199.0626, 1649.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrogedunin","Annotations":"Dihydrogedunin [ C28 H36 O7, overall=73.78, db=73.78, CAS ID=, METLIN ID=43658 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydrogedunin","Ionization mode":"-","Mass":"484.2483","Retention Time":"1.18225","Score":"73.78","KEGG ID":"","MS1 Composite Spectrum":"(483.2413, 7192.32)(484.2434, 2593.81)(485.2368, 1086.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H36 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Di-n-pentyl phthalate","Annotations":"Di-n-pentyl phthalate [ C18 H26 O4, overall=79.50, db=79.50, CAS ID=131-18-0, KEGG ID=C14300, METLIN ID=69951 ]","CAS Number":"131-18-0","ChEBI ID":"","Compound Name":"Di-n-pentyl phthalate","Ionization mode":"-","Mass":"306.1833","Retention Time":"1.113","Score":"79.5","KEGG ID":"C14300","MS1 Composite Spectrum":"(305.1751, 9068.61)(306.1792, 2181.68)(351.181, 1007.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Echitovenine","Annotations":"Echitovenine [ C23 H28 N2 O4, overall=76.67, db=76.67, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Echitovenine","Ionization mode":"-","Mass":"396.205","Retention Time":"1.39125","Score":"76.67","KEGG ID":"C11784","MS1 Composite Spectrum":"(431.1791, 1059.26)(395.1978, 3210.37)(396.2009, 1028.41)(441.2049, 1125.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N2 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Elatin(flavonoid) -1.09075","Annotations":"Elatin(flavonoid) [ C27 H30 O15, overall=24.20, db=24.20, Lipid ID=LMPK12110501, METLIN ID=48932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Elatin(flavonoid) -1.09075","Ionization mode":"-","Mass":"594.1572","Retention Time":"1.09075","Score":"24.2","KEGG ID":"","MS1 Composite Spectrum":"(593.148, 1273.05)(594.1537, 853.91)(639.1546, 1926.88)(640.1503, 1065.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O15","Frequency":"4","HMP ID":"","LMP ID":"LMPK12110501"},{"Metabolite":"Endothal -2.9179997","Annotations":"Endothal [ C8 H10 O5, overall=42.50, db=42.50, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -2.9179997","Ionization mode":"-","Mass":"86.0175","Retention Time":"2.9179997","Score":"42.5","KEGG ID":"C18724","MS1 Composite Spectrum":"(231.05, 1404.16)(85.0107, 1300.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"ent-6beta-Hydroxybuphanisine","Annotations":"ent-6beta-Hydroxybuphanisine [ C17 H19 N O4, overall=58.92, db=58.92, KEGG ID=C12191, METLIN ID=69356 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-6beta-Hydroxybuphanisine","Ionization mode":"-","Mass":"301.1313","Retention Time":"1.25525","Score":"58.92","KEGG ID":"C12191","MS1 Composite Spectrum":"(300.1247, 2477.76)(301.1281, 1061.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"ent-8-epi-15-D2c-IsoP","Annotations":"ent-8-epi-15-D2c-IsoP [ C20 H32 O5, overall=63.40, db=63.40, Lipid ID=LMFA03110128, METLIN ID=75171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-8-epi-15-D2c-IsoP","Ionization mode":"-","Mass":"352.2279","Retention Time":"0.81825","Score":"63.4","KEGG ID":"","MS1 Composite Spectrum":"(351.2206, 5587.14)(352.2238, 1028.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O5","Frequency":"4","HMP ID":"","LMP ID":"LMFA03110128"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate","Annotations":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=49.31, db=49.31, Lipid ID=LMPK12020069, METLIN ID=47285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate","Ionization mode":"-","Mass":"556.163","Retention Time":"2.78075","Score":"49.31","KEGG ID":"","MS1 Composite Spectrum":"(555.1547, 4283.63)(556.16, 1065.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H28 O12","Frequency":"4","HMP ID":"","LMP ID":"LMPK12020069"},{"Metabolite":"Erioflorin methacrylate","Annotations":"Erioflorin methacrylate [ C23 H28 O7, overall=65.31, db=65.31, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ]","CAS Number":"50816-66-5","ChEBI ID":"","Compound Name":"Erioflorin methacrylate","Ionization mode":"-","Mass":"416.1863","Retention Time":"1.31425","Score":"65.31","KEGG ID":"C09413","MS1 Composite Spectrum":"(415.179, 4799.13)(416.1808, 1334.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ethionine","Annotations":"Ethionine [ C6 H13 N O2 S, overall=97.73, db=97.73, CAS ID=13073-35-3, KEGG ID=C11227, METLIN ID=68928 ]","CAS Number":"13073-35-3","ChEBI ID":"","Compound Name":"Ethionine","Ionization mode":"-","Mass":"209.0723","Retention Time":"2.0435","Score":"97.73","KEGG ID":"C11227","MS1 Composite Spectrum":"(208.065, 11350.73)(209.0681, 1189.91)(210.0631, 877.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ethionine -2.1085","Annotations":"Ethionine [ C6 H13 N O2 S, overall=95.08, db=95.08, CAS ID=13073-35-3, KEGG ID=C11227, METLIN ID=68928 ]","CAS Number":"13073-35-3","ChEBI ID":"","Compound Name":"Ethionine -2.1085","Ionization mode":"-","Mass":"209.0722","Retention Time":"2.1085","Score":"95.08","KEGG ID":"C11227","MS1 Composite Spectrum":"(208.0649, 18696.69)(209.0676, 2210.73)(210.0646, 1396.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Flunarizine","Annotations":"Flunarizine [ C26 H26 F2 N2, overall=59.43, db=59.43, CAS ID=52468-60-7, METLIN ID=2731 ]","CAS Number":"52468-60-7","ChEBI ID":"","Compound Name":"Flunarizine","Ionization mode":"-","Mass":"464.2303","Retention Time":"1.4835","Score":"59.43","KEGG ID":"","MS1 Composite Spectrum":"(463.223, 5534.26)(464.2263, 1526.64)(465.2255, 2336.45)(466.2309, 752.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H26 F2 N2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Fluotrimazole","Annotations":"Fluotrimazole [ C22 H16 F3 N3, overall=65.15, db=65.15, CAS ID=31251-03-3, KEGG ID=C18939, METLIN ID=72699 ]","CAS Number":"31251-03-3","ChEBI ID":"","Compound Name":"Fluotrimazole","Ionization mode":"-","Mass":"379.1269","Retention Time":"1.3185","Score":"65.15","KEGG ID":"C18939","MS1 Composite Spectrum":"(378.1199, 3319.04)(379.1216, 889.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H16 F3 N3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Glucosisymbrin","Annotations":"Glucosisymbrin [ C10 H19 N O10 S2, overall=75.51, db=75.51, KEGG ID=C17275, METLIN ID=71621 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glucosisymbrin","Ionization mode":"-","Mass":"377.0444","Retention Time":"6.24175","Score":"75.51","KEGG ID":"C17275","MS1 Composite Spectrum":"(376.0371, 7831.99)(377.0401, 2023.86)(378.0386, 1162.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H19 N O10 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gnididin","Annotations":"Gnididin [ C37 H44 O10, overall=36.90, db=36.90, CAS ID=55306-11-1, KEGG ID=C09096, METLIN ID=67424 ]","CAS Number":"55306-11-1","ChEBI ID":"","Compound Name":"Gnididin","Ionization mode":"-","Mass":"708.319","Retention Time":"2.7827501","Score":"36.9","KEGG ID":"C09096","MS1 Composite Spectrum":"(707.3117, 1824.35)(708.3171, 909.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H44 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Gnididin -2.9125001","Annotations":"Gnididin [ C37 H44 O10, overall=38.35, db=38.35, CAS ID=55306-11-1, KEGG ID=C09096, METLIN ID=67424 ]","CAS Number":"55306-11-1","ChEBI ID":"","Compound Name":"Gnididin -2.9125001","Ionization mode":"-","Mass":"708.3206","Retention Time":"2.9125001","Score":"38.35","KEGG ID":"C09096","MS1 Composite Spectrum":"(707.3109, 2256.01)(708.3169, 1187.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H44 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron metabolite 4 glucuronide","Annotations":"Granisetron metabolite 4 glucuronide [ C23 H30 N4 O8, overall=52.03, db=52.03, CAS ID=, METLIN ID=3152 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 4 glucuronide","Ionization mode":"-","Mass":"490.202","Retention Time":"1.24025","Score":"52.03","KEGG ID":"","MS1 Composite Spectrum":"(525.1667, 877.92)(489.196, 1969.28)(490.2065, 807.67)(491.2095, 1106.45)(535.2007, 1645.62)(536.2039, 890.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N4 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"HC Yellow No. 4 -1.11225","Annotations":"HC Yellow No. 4 [ C10 H14 N2 O5, overall=39.36, db=39.36, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ]","CAS Number":"59820-43-8","ChEBI ID":"","Compound Name":"HC Yellow No. 4 -1.11225","Ionization mode":"-","Mass":"242.0934","Retention Time":"1.11225","Score":"39.36","KEGG ID":"C19431","MS1 Composite Spectrum":"(529.1868, 1256.57)(530.1837, 789.17)(531.189, 1589.54)(532.1858, 159.51)(533.1795, 849.2)(241.0853, 1343.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys Met","Annotations":"His Lys Met [ C17 H30 N6 O4 S, overall=80.12, db=80.12, METLIN ID=16754 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys Met","Ionization mode":"-","Mass":"414.2074","Retention Time":"1.001","Score":"80.12","KEGG ID":"","MS1 Composite Spectrum":"(413.2001, 28072.77)(414.2036, 6052.7)(415.2027, 2232.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 N6 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Homocystine","Annotations":"Homocystine [ C8 H16 N2 O4 S2, overall=69.52, db=69.52, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ]","CAS Number":"462-10-2","ChEBI ID":"","Compound Name":"Homocystine","Ionization mode":"-","Mass":"314.0571","Retention Time":"1.4712499","Score":"69.52","KEGG ID":"C01817","MS1 Composite Spectrum":"(313.0511, 4857.37)(314.0522, 649.87)(315.0546, 880.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O4 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Pro Gln","Annotations":"Ile Pro Gln [ C16 H28 N4 O5, overall=47.14, db=47.14, METLIN ID=21896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Pro Gln","Ionization mode":"-","Mass":"402.2072","Retention Time":"0.9405","Score":"47.14","KEGG ID":"","MS1 Composite Spectrum":"(401.2007, 3035.6)(402.2053, 906.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Inabenfide","Annotations":"Inabenfide [ C19 H15 Cl N2 O2, overall=64.23, db=64.23, CAS ID=82211-24-3, KEGG ID=C10942, METLIN ID=68708 ]","CAS Number":"82211-24-3","ChEBI ID":"","Compound Name":"Inabenfide","Ionization mode":"-","Mass":"384.0877","Retention Time":"0.93925","Score":"64.23","KEGG ID":"C10942","MS1 Composite Spectrum":"(383.0805, 8012.56)(384.0852, 1272.98)(385.0822, 931.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H15 Cl N2 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside -1.053","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=67.29, db=67.29, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside -1.053","Ionization mode":"-","Mass":"526.1687","Retention Time":"1.053","Score":"67.29","KEGG ID":"C09114","MS1 Composite Spectrum":"(561.1364, 1349.58)(525.1606, 2948.53)(526.1521, 821.77)(571.1669, 15336.56)(572.17, 5778.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Isoferulic acid","Annotations":"Isoferulic acid [ C10 H10 O4, overall=73.72, db=73.72, CAS ID=537-73-5, KEGG ID=C10470, METLIN ID=64942 ]","CAS Number":"537-73-5","ChEBI ID":"","Compound Name":"Isoferulic acid","Ionization mode":"-","Mass":"194.0583","Retention Time":"1.24325","Score":"73.72","KEGG ID":"C10470","MS1 Composite Spectrum":"(387.1081, 3587.12)(388.1129, 1020.15)(193.0512, 1477.19)(423.0878, 792.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo","Annotations":"Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo [ C16 H13 N3 O5, overall=83.80, db=83.80, CAS ID=116169-19-8, METLIN ID=874 ]","CAS Number":"116169-19-8","ChEBI ID":"","Compound Name":"Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo","Ionization mode":"-","Mass":"327.0855","Retention Time":"1.17925","Score":"83.8","KEGG ID":"","MS1 Composite Spectrum":"(326.0783, 14730.2)(327.0813, 3112.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N3 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"L-365260 -0.98875004","Annotations":"L-365260 [ C24 H22 N4 O2, overall=73.10, db=73.10, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ]","CAS Number":"118101-09-0","ChEBI ID":"","Compound Name":"L-365260 -0.98875004","Ionization mode":"-","Mass":"398.1751","Retention Time":"0.98875004","Score":"73.1","KEGG ID":"C15026","MS1 Composite Spectrum":"(397.1678, 5386.3)(398.1715, 1521.75)(399.1747, 996.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Limonoate","Annotations":"Limonoate [ C26 H34 O10, overall=33.86, db=33.86, KEGG ID=C01593, METLIN ID=65618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Limonoate","Ionization mode":"-","Mass":"552.2193","Retention Time":"1.6834999","Score":"33.86","KEGG ID":"C01593","MS1 Composite Spectrum":"(551.2131, 1988.34)(552.2115, 1209.01)(553.2081, 608.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lisuride","Annotations":"Lisuride [ C20 H26 N4 O, overall=72.64, db=72.64, CAS ID=18016-80-3, METLIN ID=1010 ]","CAS Number":"18016-80-3","ChEBI ID":"","Compound Name":"Lisuride","Ionization mode":"-","Mass":"338.2124","Retention Time":"0.82325","Score":"72.64","KEGG ID":"","MS1 Composite Spectrum":"(337.2051, 4568.06)(338.2065, 837.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N4 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Lys His Thr","Annotations":"Lys His Thr [ C16 H28 N6 O5, overall=81.74, db=81.74, METLIN ID=23010 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys His Thr","Ionization mode":"-","Mass":"384.2144","Retention Time":"3.5285","Score":"81.74","KEGG ID":"","MS1 Composite Spectrum":"(419.1833, 1359.85)(383.2071, 17045.62)(384.2104, 4189.56)(385.2129, 755.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O5","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Met His Met","Annotations":"Met His Met [ C16 H27 N5 O4 S2, overall=75.06, db=75.06, METLIN ID=21688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met His Met","Ionization mode":"-","Mass":"463.1532","Retention Time":"5.4179997","Score":"75.06","KEGG ID":"","MS1 Composite Spectrum":"(462.1459, 7896.87)(463.1495, 1357.51)(464.1506, 676.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N5 O4 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Methitural","Annotations":"Methitural [ C12 H20 N2 O2 S2, overall=62.54, db=62.54, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ]","CAS Number":"467-43-6","ChEBI ID":"","Compound Name":"Methitural","Ionization mode":"-","Mass":"334.1024","Retention Time":"6.1744995","Score":"62.54","KEGG ID":"C07558","MS1 Composite Spectrum":"(333.0951, 15894.47)(334.0995, 1807.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O2 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl Parathione","Annotations":"Methyl Parathione [ C8 H10 N O5 P S, overall=29.90, db=29.90, CAS ID=298-00-0, KEGG ID=C14228, METLIN ID=44552 ]","CAS Number":"298-00-0","ChEBI ID":"","Compound Name":"Methyl Parathione","Ionization mode":"-","Mass":"263.0061","Retention Time":"5.41475","Score":"29.9","KEGG ID":"C14228","MS1 Composite Spectrum":"(297.9735, 2106.5)(261.9995, 1934.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N O5 P S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"MGDG(18:1(9Z)/18:1(9Z))","Annotations":"MGDG(18:1(9Z)/18:1(9Z)) [ C45 H82 O10, overall=48.37, db=48.37, Lipid ID=LMGL05010021, METLIN ID=46657 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MGDG(18:1(9Z)/18:1(9Z))","Ionization mode":"-","Mass":"828.5929","Retention Time":"1.3399999","Score":"48.37","KEGG ID":"","MS1 Composite Spectrum":"(827.5856, 2704.74)(828.5881, 1552.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H82 O10","Frequency":"4","HMP ID":"","LMP ID":"LMGL05010021"},{"Metabolite":"MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp","Annotations":"MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp [ C29 H40 O2, overall=13.02, db=13.02, Lipid ID=LMST03020390, METLIN ID=42321 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp","Ionization mode":"-","Mass":"420.3033","Retention Time":"1.1677499","Score":"13.02","KEGG ID":"","MS1 Composite Spectrum":"(419.2961, 1070.88)(420.3027, 596.16)(421.293, 4225.98)(422.2958, 912.34)(465.2998, 893.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O2","Frequency":"4","HMP ID":"","LMP ID":"LMST03020390"},{"Metabolite":"Multifidol","Annotations":"Multifidol [ C11 H14 O4, overall=65.74, db=65.74, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ]","CAS Number":"125074-06-8","ChEBI ID":"","Compound Name":"Multifidol","Ionization mode":"-","Mass":"164.0801","Retention Time":"1.21225","Score":"65.74","KEGG ID":"C10709","MS1 Composite Spectrum":"(387.181, 1523.85)(388.1846, 1440.94)(163.0734, 2901.59)(223.0949, 1370.2)(209.0809, 16184.61)(210.0808, 2494.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Nebramycin factor 5'","Annotations":"Nebramycin factor 5' [ C19 H38 N6 O10, overall=74.81, db=74.81, CAS ID=51736-77-7, KEGG ID=C18001, METLIN ID=71997 ]","CAS Number":"51736-77-7","ChEBI ID":"","Compound Name":"Nebramycin factor 5'","Ionization mode":"-","Mass":"510.2645","Retention Time":"0.9465","Score":"74.81","KEGG ID":"C18001","MS1 Composite Spectrum":"(509.2565, 3984.46)(510.2607, 1102.53)(569.2765, 721.83)(555.2659, 872.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 N6 O10","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-isovalerylglycine","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","Ionization mode":"-","Mass":"159.0894","Retention Time":"1.907","Score":"80.16","KEGG ID":"","MS1 Composite Spectrum":"(158.0821, 11149.6)(159.0867, 1281.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Nithiazide","Annotations":"Nithiazide [ C6 H8 N4 O3 S, overall=90.59, db=90.59, CAS ID=139-94-6, KEGG ID=C19468, METLIN ID=73162 ]","CAS Number":"139-94-6","ChEBI ID":"","Compound Name":"Nithiazide","Ionization mode":"-","Mass":"262.036","Retention Time":"1.6947501","Score":"90.59","KEGG ID":"C19468","MS1 Composite Spectrum":"(261.0287, 15259.98)(262.0318, 1069.81)(263.028, 953.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N4 O3 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Nitroprusside","Annotations":"Nitroprusside [ C5 Fe N6 O, overall=66.48, db=66.48, CAS ID=15078-28-1, KEGG ID=C07269, METLIN ID=2462 ]","CAS Number":"15078-28-1","ChEBI ID":"","Compound Name":"Nitroprusside","Ionization mode":"-","Mass":"273.9745","Retention Time":"13.38125","Score":"66.48","KEGG ID":"C07269","MS1 Composite Spectrum":"(272.9675, 3681.49)(273.9683, 893.93)(274.9639, 1150.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 Fe N6 O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"N-ornithinyl-35-aminobacteriohopane-32,33,34-triol","Annotations":"N-ornithinyl-35-aminobacteriohopane-32,33,34-triol [ C40 H73 N3 O4, overall=47.95, db=47.95, Lipid ID=LMPR04000015, METLIN ID=53875 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-ornithinyl-35-aminobacteriohopane-32,33,34-triol","Ionization mode":"-","Mass":"659.5557","Retention Time":"1.0827501","Score":"47.95","KEGG ID":"","MS1 Composite Spectrum":"(658.5484, 3300.96)(659.5526, 1072.88)(704.5526, 1338.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H73 N3 O4","Frequency":"4","HMP ID":"","LMP ID":"LMPR04000015"},{"Metabolite":"O-Acetylhomoserine","Annotations":"O-Acetylhomoserine [ C6 H11 N O4, overall=90.86, db=90.86, 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":"161.0685","Retention Time":"2.4685","Score":"90.86","KEGG ID":"C01077","MS1 Composite Spectrum":"(160.0617, 14202.66)(161.0647, 948.0)(162.0625, 718.36)(357.1066, 897.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PG(P-20:0/14:0)","Annotations":"PG(P-20:0/14:0) [ C40 H79 O9 P, overall=89.29, db=89.29, Lipid ID=LMGP04030058, METLIN ID=79962 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(P-20:0/14:0)","Ionization mode":"-","Mass":"780.5529","Retention Time":"1.2415","Score":"89.29","KEGG ID":"","MS1 Composite Spectrum":"(779.5462, 8436.01)(780.5493, 4186.56)(781.5544, 1482.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H79 O9 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP04030058"},{"Metabolite":"PGG2","Annotations":"PGG2 [ C20 H32 O6, overall=57.59, db=57.59, Lipid ID=LMFA03010009, CAS ID=, KEGG ID=C05956, METLIN ID=3810 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGG2","Ionization mode":"-","Mass":"308.1986","Retention Time":"1.1175","Score":"57.59","KEGG ID":"C05956","MS1 Composite Spectrum":"(307.1926, 1276.17)(367.2154, 5743.43)(368.2166, 1238.99)(369.2205, 1038.05)(353.1978, 1203.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O6","Frequency":"4","HMP ID":"","LMP ID":"LMFA03010009"},{"Metabolite":"Phenyl glucuronide","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=67.95, db=67.95, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide","Ionization mode":"-","Mass":"270.0742","Retention Time":"1.26175","Score":"67.95","KEGG ID":"","MS1 Composite Spectrum":"(585.1479, 844.63)(269.0669, 5807.13)(270.0686, 1294.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phosphatidyl glycerol","Annotations":"Phosphatidyl glycerol [ C6 H15 O8 P, overall=55.26, db=55.26, CAS ID=61468-73-3, KEGG ID=C03274, METLIN ID=186 ]","CAS Number":"61468-73-3","ChEBI ID":"","Compound Name":"Phosphatidyl glycerol","Ionization mode":"-","Mass":"246.051","Retention Time":"2.7335","Score":"55.26","KEGG ID":"C03274","MS1 Composite Spectrum":"(245.0435, 3184.55)(246.0468, 2080.23)(247.0413, 1643.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 O8 P","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Phoxim -1.0652499","Annotations":"Phoxim [ C12 H15 N2 O3 P S, overall=61.02, db=61.02, CAS ID=14816-18-3, KEGG ID=C18757, METLIN ID=72530 ]","CAS Number":"14816-18-3","ChEBI ID":"","Compound Name":"Phoxim -1.0652499","Ionization mode":"-","Mass":"298.0544","Retention Time":"1.0652499","Score":"61.02","KEGG ID":"C18757","MS1 Composite Spectrum":"(297.0471, 8372.89)(298.0477, 2038.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N2 O3 P S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"P-Hydroxydesmethylgliquidone","Annotations":"P-Hydroxydesmethylgliquidone [ C26 H31 N3 O7 S, overall=80.83, db=80.83, CAS ID=57081-87-5, METLIN ID=3127 ]","CAS Number":"57081-87-5","ChEBI ID":"","Compound Name":"P-Hydroxydesmethylgliquidone","Ionization mode":"-","Mass":"575.1943","Retention Time":"1.182","Score":"80.83","KEGG ID":"","MS1 Composite Spectrum":"(574.1873, 8816.53)(575.1895, 3932.57)(576.1904, 943.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H31 N3 O7 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"PI(20:4(5Z,8Z,11Z,14Z)/0:0)","Annotations":"PI(20:4(5Z,8Z,11Z,14Z)/0:0) [ C29 H49 O12 P, overall=64.84, db=64.84, Lipid ID=LMGP06050006, METLIN ID=46748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:4(5Z,8Z,11Z,14Z)/0:0)","Ionization mode":"-","Mass":"680.3158","Retention Time":"1.3410001","Score":"64.84","KEGG ID":"","MS1 Composite Spectrum":"(679.3085, 2144.29)(680.3111, 848.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H49 O12 P","Frequency":"4","HMP ID":"","LMP ID":"LMGP06050006"},{"Metabolite":"p-Phenetidine -2.2392502","Annotations":"p-Phenetidine [ C8 H11 N O, overall=71.29, db=71.29, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine -2.2392502","Ionization mode":"-","Mass":"137.0842","Retention Time":"2.2392502","Score":"71.29","KEGG ID":"","MS1 Composite Spectrum":"(319.1636, 816.83)(136.0769, 7192.83)(137.08, 1306.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Arg","Annotations":"Pro Pro Arg [ C16 H28 N6 O4, overall=78.74, db=78.74, METLIN ID=21182 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Arg","Ionization mode":"-","Mass":"368.2179","Retention Time":"1.379","Score":"78.74","KEGG ID":"","MS1 Composite Spectrum":"(403.1853, 682.16)(367.2107, 10988.45)(368.213, 3019.47)(369.2171, 1381.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O4","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Propiconazole","Annotations":"Propiconazole [ C15 H17 Cl2 N3 O2, overall=55.89, db=55.89, CAS ID=60207-90-1, KEGG ID=C11121, METLIN ID=68862 ]","CAS Number":"60207-90-1","ChEBI ID":"","Compound Name":"Propiconazole","Ionization mode":"-","Mass":"341.0681","Retention Time":"6.23725","Score":"55.89","KEGG ID":"C11121","MS1 Composite Spectrum":"(376.0369, 10068.11)(377.0391, 2094.84)(378.0357, 1165.87)(340.0631, 2252.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 Cl2 N3 O2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Rhipocephalin","Annotations":"Rhipocephalin [ C21 H28 O6, overall=63.97, db=63.97, CAS ID=71135-78-9, KEGG ID=C09714, METLIN ID=67902 ]","CAS Number":"71135-78-9","ChEBI ID":"","Compound Name":"Rhipocephalin","Ionization mode":"-","Mass":"376.1913","Retention Time":"1.3575","Score":"63.97","KEGG ID":"C09714","MS1 Composite Spectrum":"(375.184, 5188.77)(376.1885, 1137.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Sericetin Diacetate","Annotations":"Sericetin Diacetate [ C29 H28 O7, overall=66.29, db=66.29, CAS ID=, METLIN ID=43609 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sericetin Diacetate","Ionization mode":"-","Mass":"488.1861","Retention Time":"1.182","Score":"66.29","KEGG ID":"","MS1 Composite Spectrum":"(523.1593, 780.08)(487.1788, 5767.92)(488.1822, 2455.25)(489.1878, 948.35)(533.1839, 2325.87)(534.1845, 785.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H28 O7","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=63.51, db=63.51, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH","Ionization mode":"-","Mass":"314.078","Retention Time":"2.3995","Score":"63.51","KEGG ID":"","MS1 Composite Spectrum":"(313.0733, 3069.79)(314.085, 796.49)(373.0887, 949.86)(359.0746, 4007.26)(360.0779, 946.74)(361.074, 1451.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Succinic anhydride -1.8392501","Annotations":"Succinic anhydride [ C4 H4 O3, overall=89.46, db=89.46, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ]","CAS Number":"108-30-5","ChEBI ID":"","Compound Name":"Succinic anhydride -1.8392501","Ionization mode":"-","Mass":"100.0175","Retention Time":"1.8392501","Score":"89.46","KEGG ID":"C19524","MS1 Composite Spectrum":"(99.01, 67427.92)(100.0135, 3651.97)(101.0152, 854.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O3","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfoglycolithocholate","Annotations":"Sulfoglycolithocholate [ C26 H43 N O7 S, overall=77.64, db=77.64, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sulfoglycolithocholate","Ionization mode":"-","Mass":"513.2747","Retention Time":"3.7887502","Score":"77.64","KEGG ID":"C11301","MS1 Composite Spectrum":"(512.2682, 4110.22)(513.2711, 1449.27)(514.2785, 791.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N O7 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05030004"},{"Metabolite":"Tagitinin F","Annotations":"Tagitinin F [ C19 H24 O6, overall=82.55, db=82.55, CAS ID=59979-57-6, KEGG ID=C09554, METLIN ID=67799 ]","CAS Number":"59979-57-6","ChEBI ID":"","Compound Name":"Tagitinin F","Ionization mode":"-","Mass":"348.1574","Retention Time":"2.4457498","Score":"82.55","KEGG ID":"C09554","MS1 Composite Spectrum":"(695.312, 876.81)(347.1502, 8658.71)(348.1533, 2028.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Taurodeoxycholic acid","Annotations":"Taurodeoxycholic acid [ C26 H45 N O6 S, overall=67.11, db=67.11, Lipid ID=LMST05040013, METLIN ID=57998 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Taurodeoxycholic acid","Ionization mode":"-","Mass":"499.2963","Retention Time":"3.0785","Score":"67.11","KEGG ID":"","MS1 Composite Spectrum":"(498.289, 5021.91)(499.2932, 1683.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O6 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05040013"},{"Metabolite":"Tauropine","Annotations":"Tauropine [ C5 H11 N O5 S, overall=64.96, db=64.96, CAS ID=33497-79-9, KEGG ID=C01616, METLIN ID=65620 ]","CAS Number":"33497-79-9","ChEBI ID":"","Compound Name":"Tauropine","Ionization mode":"-","Mass":"197.0354","Retention Time":"2.869","Score":"64.96","KEGG ID":"C01616","MS1 Composite Spectrum":"(196.0281, 5240.05)(197.0322, 732.02)(242.0318, 787.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Tauroursocholic acid","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=64.47, db=64.47, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid","Ionization mode":"-","Mass":"515.2903","Retention Time":"4.24","Score":"64.47","KEGG ID":"","MS1 Composite Spectrum":"(514.2833, 4885.49)(515.2861, 1654.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -4.342","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=92.35, db=92.35, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -4.342","Ionization mode":"-","Mass":"515.2912","Retention Time":"4.342","Score":"92.35","KEGG ID":"","MS1 Composite Spectrum":"(514.2843, 7535.15)(515.2878, 2545.86)(516.288, 1119.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"4","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tetradecyl sulfate -0.85424995","Annotations":"Tetradecyl sulfate [ C14 H30 O4 S, overall=89.75, db=89.75, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ]","CAS Number":"139-88-8","ChEBI ID":"","Compound Name":"Tetradecyl sulfate -0.85424995","Ionization mode":"-","Mass":"354.2079","Retention Time":"0.85424995","Score":"89.75","KEGG ID":"D06882","MS1 Composite Spectrum":"(353.2003, 6245.43)(354.2041, 1071.32)(355.1969, 721.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H30 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Thiarubrine B","Annotations":"Thiarubrine B [ C13 H8 S2, overall=36.95, db=36.95, CAS ID=71539-72-5, KEGG ID=C08462, METLIN ID=66995 ]","CAS Number":"71539-72-5","ChEBI ID":"","Compound Name":"Thiarubrine B","Ionization mode":"-","Mass":"228.0096","Retention Time":"1.1265","Score":"36.95","KEGG ID":"C08462","MS1 Composite Spectrum":"(227.0024, 5393.95)(228.0051, 1351.39)(490.9982, 1258.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H8 S2","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid -1.6822501","Annotations":"Thiodiacetic acid [ C4 H6 O4 S, overall=96.87, db=96.87, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ]","CAS Number":"123-93-3","ChEBI ID":"","Compound Name":"Thiodiacetic acid -1.6822501","Ionization mode":"-","Mass":"210.0198","Retention Time":"1.6822501","Score":"96.87","KEGG ID":"C14872","MS1 Composite Spectrum":"(209.0127, 8905.55)(210.0169, 786.44)(211.0104, 621.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -2.36225","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=43.58, db=43.58, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -2.36225","Ionization mode":"-","Mass":"165.9919","Retention Time":"2.36225","Score":"43.58","KEGG ID":"C14873","MS1 Composite Spectrum":"(164.9845, 4820.72)(165.984, 894.84)(166.9832, 1330.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane","Annotations":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane [ C22 H28 Cl2 N2, overall=55.70, db=55.70, METLIN ID=6027, HMP ID=HMDB01133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane","Ionization mode":"-","Mass":"390.1661","Retention Time":"2.1535","Score":"55.7","KEGG ID":"","MS1 Composite Spectrum":"(389.1586, 7335.44)(390.1617, 1599.83)(391.1572, 2709.27)(392.1545, 394.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 Cl2 N2","Frequency":"4","HMP ID":"HMDB01133","LMP ID":""},{"Metabolite":"Trichlormethine","Annotations":"Trichlormethine [ C6 H12 Cl3 N, overall=56.71, db=56.71, CAS ID=555-77-1, METLIN ID=44062 ]","CAS Number":"555-77-1","ChEBI ID":"","Compound Name":"Trichlormethine","Ionization mode":"-","Mass":"263.0253","Retention Time":"1.4777501","Score":"56.71","KEGG ID":"","MS1 Composite Spectrum":"(262.018, 9351.38)(263.0217, 1996.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 Cl3 N","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Triterpenoid -0.9165","Annotations":"Triterpenoid [ C30 H48 O7 S, overall=86.69, db=86.69, METLIN ID=7049, HMP ID=HMDB04309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triterpenoid -0.9165","Ionization mode":"-","Mass":"552.3113","Retention Time":"0.9165","Score":"86.69","KEGG ID":"","MS1 Composite Spectrum":"(551.304, 10794.41)(552.3074, 3711.36)(553.3087, 2097.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O7 S","Frequency":"4","HMP ID":"HMDB04309","LMP ID":""},{"Metabolite":"Tutin","Annotations":"Tutin [ C15 H18 O6, overall=84.15, db=84.15, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ]","CAS Number":"2571-22-4","ChEBI ID":"","Compound Name":"Tutin","Ionization mode":"-","Mass":"294.1103","Retention Time":"1.3905","Score":"84.15","KEGG ID":"C09570","MS1 Composite Spectrum":"(293.1031, 18045.92)(294.1056, 3197.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"Westiellamide","Annotations":"Westiellamide [ C27 H42 N6 O6, overall=54.78, db=54.78, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ]","CAS Number":"131998-54-4","ChEBI ID":"","Compound Name":"Westiellamide","Ionization mode":"-","Mass":"592.3246","Retention Time":"1.2485","Score":"54.78","KEGG ID":"C15739","MS1 Composite Spectrum":"(591.3173, 3098.13)(592.3205, 1371.1)(593.3082, 2037.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 N6 O6","Frequency":"4","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Fusicoplagin A","Annotations":"(-)-Fusicoplagin A [ C24 H38 O7, overall=65.56, db=65.56, METLIN ID=53690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Fusicoplagin A","Ionization mode":"-","Mass":"438.2615","Retention Time":"1.3863333","Score":"65.56","KEGG ID":"","MS1 Composite Spectrum":"(437.2542, 2848.87)(438.2562, 1074.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin -1.0606667","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=52.02, db=52.02, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -1.0606667","Ionization mode":"-","Mass":"386.1756","Retention Time":"1.0606667","Score":"52.02","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1691, 3798.05)(386.1721, 1190.11)(445.1894, 2901.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside)","Annotations":"(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) [ C48 H70 O6, overall=66.01, db=66.01, CAS ID=, KEGG ID=C15935, METLIN ID=64116 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside)","Ionization mode":"-","Mass":"802.5353","Retention Time":"1.245","Score":"66.01","KEGG ID":"C15935","MS1 Composite Spectrum":"(801.528, 3266.95)(802.5318, 1766.49)(803.5446, 1177.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H70 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.2273333","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=47.53, db=47.53, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.2273333","Ionization mode":"-","Mass":"184.11","Retention Time":"1.2273333","Score":"47.53","KEGG ID":"C11405","MS1 Composite Spectrum":"(367.2135, 960.08)(183.1028, 1703.36)(243.123, 1034.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"1(3)-glyceryl-PGH2","Annotations":"1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=60.14, db=60.14, Lipid ID=LMFA03010190, METLIN ID=36237 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1(3)-glyceryl-PGH2","Ionization mode":"-","Mass":"472.2621","Retention Time":"1.3403333","Score":"60.14","KEGG ID":"","MS1 Composite Spectrum":"(471.2615, 5847.67)(472.254, 814.62)(473.2684, 2078.79)(531.2877, 1252.97)(532.2953, 824.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O7","Frequency":"3","HMP ID":"","LMP ID":"LMFA03010190"},{"Metabolite":"1,3,5-Trimethoxybenzene -1.856","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=96.40, db=96.40, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene -1.856","Ionization mode":"-","Mass":"214.0842","Retention Time":"1.856","Score":"96.4","KEGG ID":"","MS1 Composite Spectrum":"(213.077, 52400.06)(214.0805, 6658.6)(215.0873, 1568.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Benzenedisulfonamide","Annotations":"1,3-Benzenedisulfonamide [ C6 H8 N2 O4 S2, overall=45.32, db=45.32, CAS ID=3701-01-7, KEGG ID=C14182, METLIN ID=69857 ]","CAS Number":"1/7/3701","ChEBI ID":"","Compound Name":"1,3-Benzenedisulfonamide","Ionization mode":"-","Mass":"235.9956","Retention Time":"0.69733334","Score":"45.32","KEGG ID":"C14182","MS1 Composite Spectrum":"(234.9883, 2821.85)(235.9916, 668.21)(236.9817, 1196.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O4 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1002.399@7.0559998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1002.399@7.0559998","Ionization mode":"-","Mass":"1002.399","Retention Time":"7.0559998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1001.3927, 3200.01)(1002.3945, 1883.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1002.3992@7.118","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1002.3992@7.118","Ionization mode":"-","Mass":"1002.3992","Retention Time":"7.118","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1001.3919, 4375.1)(1002.3961, 2051.73)(1003.3957, 773.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1039.4209@1.0786667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1039.4209@1.0786667","Ionization mode":"-","Mass":"1039.4209","Retention Time":"1.0786667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1038.412, 1735.89)(1039.4126, 1232.24)(1040.4159, 782.71)(1084.4199, 1810.13)(1085.4224, 1500.56)(1086.4216, 873.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1073.6075@5.7706666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1073.6075@5.7706666","Ionization mode":"-","Mass":"1073.6075","Retention Time":"5.7706666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1072.6003, 1350.4)(1073.61, 629.81)(1074.6002, 949.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1079.8301@5.7029996","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1079.8301@5.7029996","Ionization mode":"-","Mass":"1079.8301","Retention Time":"5.7029996","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1114.7935, 1822.25)(1078.8248, 1586.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1118.2659@1.0073333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1118.2659@1.0073333","Ionization mode":"-","Mass":"1118.2659","Retention Time":"1.0073333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1117.2616, 2128.59)(1118.258, 2027.78)(1119.2595, 1232.5)(1163.2604, 1166.52)(1164.2615, 1322.07)(1165.2589, 1609.87)(1166.258, 1166.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1134.3063@5.6949997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1134.3063@5.6949997","Ionization mode":"-","Mass":"1134.3063","Retention Time":"5.6949997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1133.299, 2830.96)(1134.3031, 739.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1138.4731@5.692333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1138.4731@5.692333","Ionization mode":"-","Mass":"1138.4731","Retention Time":"5.692333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1137.4697, 1777.7)(1138.4747, 621.19)(1183.4609, 917.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1183.7979@5.708","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1183.7979@5.708","Ionization mode":"-","Mass":"1183.7979","Retention Time":"5.708","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1182.7919, 2128.02)(1183.7828, 949.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","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=70.24, db=70.24, 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":"488.3493","Retention Time":"1.2066666","Score":"70.24","KEGG ID":"","MS1 Composite Spectrum":"(487.342, 3325.64)(488.3443, 1272.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O5","Frequency":"3","HMP ID":"","LMP ID":"LMST01031103"},{"Metabolite":"11-beta-hydroxyandrosterone-3-glucuronide","Annotations":"11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=76.83, db=76.83, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-beta-hydroxyandrosterone-3-glucuronide","Ionization mode":"-","Mass":"482.2501","Retention Time":"1.929","Score":"76.83","KEGG ID":"C03033","MS1 Composite Spectrum":"(517.2169, 705.14)(481.243, 3487.37)(482.2465, 876.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O9","Frequency":"3","HMP ID":"HMDB10351","LMP ID":""},{"Metabolite":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid -1.3483334","Annotations":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=68.19, db=68.19, METLIN ID=35354 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-hydroperoxy-12,13-epoxy-9-octadecenoic acid -1.3483334","Ionization mode":"-","Mass":"328.2227","Retention Time":"1.3483334","Score":"68.19","KEGG ID":"","MS1 Composite Spectrum":"(327.2156, 3465.83)(328.2193, 857.49)(387.2386, 534.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1228.7565@1.0006666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1228.7565@1.0006666","Ionization mode":"-","Mass":"1228.7565","Retention Time":"1.0006666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1227.7491, 1738.59)(1228.7529, 1260.78)(1229.7505, 1089.75)(1230.747, 743.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"124.957@2.2376666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"124.957@2.2376666","Ionization mode":"-","Mass":"124.957","Retention Time":"2.2376666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(123.9496, 4980.04)(124.9609, 833.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1256.7988@5.690666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1256.7988@5.690666","Ionization mode":"-","Mass":"1256.7988","Retention Time":"5.690666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1291.7687, 1777.26)(1255.785, 914.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1318.0399@2.3173332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1318.0399@2.3173332","Ionization mode":"-","Mass":"1318.0399","Retention Time":"2.3173332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1317.0327, 1312.98)(1318.0332, 1429.64)(1319.033, 1645.06)(1320.0303, 323.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1330.2405@2.3193333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1330.2405@2.3193333","Ionization mode":"-","Mass":"1330.2405","Retention Time":"2.3193333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1329.2336, 1201.14)(1330.239, 861.8)(1331.2356, 817.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1342.435@5.6906667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1342.435@5.6906667","Ionization mode":"-","Mass":"1342.435","Retention Time":"5.6906667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1341.4279, 2059.41)(1342.4305, 1119.22)(1387.4263, 1118.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1371.7585@5.7106667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1371.7585@5.7106667","Ionization mode":"-","Mass":"1371.7585","Retention Time":"5.7106667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1370.7524, 2555.73)(1371.7535, 936.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1398.545@2.3500001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1398.545@2.3500001","Ionization mode":"-","Mass":"1398.545","Retention Time":"2.3500001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1397.5377, 614.27)(1398.5397, 1014.83)(1399.534, 1260.8)(1400.5326, 1215.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1410.7568@5.6856666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1410.7568@5.6856666","Ionization mode":"-","Mass":"1410.7568","Retention Time":"5.6856666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1409.7495, 1520.98)(1410.7489, 703.15)(1411.7529, 1140.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1411.7916@2.2353332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1411.7916@2.2353332","Ionization mode":"-","Mass":"1411.7916","Retention Time":"2.2353332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1410.7843, 1162.06)(1411.7839, 822.52)(1412.7831, 1490.1)(1413.781, 653.61)(1414.7866, 650.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1416.0442@2.2700002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1416.0442@2.2700002","Ionization mode":"-","Mass":"1416.0442","Retention Time":"2.2700002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1415.0295, 877.99)(1416.0326, 1166.56)(1417.035, 731.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1424.5555@2.327","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1424.5555@2.327","Ionization mode":"-","Mass":"1424.5555","Retention Time":"2.327","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1423.5305, 836.82)(1424.5374, 1280.97)(1425.5325, 1307.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1425.0491@2.364","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1425.0491@2.364","Ionization mode":"-","Mass":"1425.0491","Retention Time":"2.364","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1424.0417, 1311.02)(1425.0358, 1183.38)(1426.0363, 1351.27)(1427.0319, 1726.53)(1428.0343, 1471.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1425.544@2.3593333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1425.544@2.3593333","Ionization mode":"-","Mass":"1425.544","Retention Time":"2.3593333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1424.5356, 1164.94)(1425.5332, 1462.69)(1426.5345, 1565.09)(1427.5366, 881.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1428.0403@2.357","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1428.0403@2.357","Ionization mode":"-","Mass":"1428.0403","Retention Time":"2.357","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.033, 1740.89)(1428.0306, 1108.92)(1429.0269, 709.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1451.4149@5.6893334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1451.4149@5.6893334","Ionization mode":"-","Mass":"1451.4149","Retention Time":"5.6893334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1450.4052, 1928.93)(1451.4103, 786.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1478.7465@5.697","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1478.7465@5.697","Ionization mode":"-","Mass":"1478.7465","Retention Time":"5.697","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1513.7292, 881.31)(1514.7357, 918.88)(1477.7393, 1699.29)(1478.735, 594.25)(1479.7404, 1598.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1524.0706@5.692","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1524.0706@5.692","Ionization mode":"-","Mass":"1524.0706","Retention Time":"5.692","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1523.0641, 1638.63)(1524.0576, 838.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"154.8759@2.448","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"154.8759@2.448","Ionization mode":"-","Mass":"154.8759","Retention Time":"2.448","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(153.8688, 19081.13)(154.8689, 2662.22)(155.8657, 13660.4)(156.8633, 1066.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1546.732@5.6913333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1546.732@5.6913333","Ionization mode":"-","Mass":"1546.732","Retention Time":"5.6913333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1545.7247, 1873.38)(1546.7197, 780.4)(1547.7264, 1181.72)(1591.7177, 1571.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"157.8968@7.6766667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"157.8968@7.6766667","Ionization mode":"-","Mass":"157.8968","Retention Time":"7.6766667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(156.891, 1080.71)(216.9097, 1727.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"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=68.42, db=68.42, 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":"632.3475","Retention Time":"1.8926667","Score":"68.42","KEGG ID":"","MS1 Composite Spectrum":"(631.3402, 2153.43)(632.3446, 829.13)(633.3438, 689.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H48 N2 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1610.0472@5.693667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1610.0472@5.693667","Ionization mode":"-","Mass":"1610.0472","Retention Time":"5.693667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1609.0405, 2350.68)(1610.0262, 870.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"168.9595@2.9203331","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"168.9595@2.9203331","Ionization mode":"-","Mass":"168.9595","Retention Time":"2.9203331","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(167.9521, 4239.68)(168.9539, 1081.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1682.3773@5.691666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1682.3773@5.691666","Ionization mode":"-","Mass":"1682.3773","Retention Time":"5.691666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1681.3701, 1581.44)(1682.3676, 857.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"196.8184@2.103","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"196.8184@2.103","Ionization mode":"-","Mass":"196.8184","Retention Time":"2.103","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(195.8111, 21263.4)(196.8114, 1366.32)(197.8082, 26618.49)(198.8096, 222.25)(199.8052, 12538.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"198.8152@3.0553334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"198.8152@3.0553334","Ionization mode":"-","Mass":"198.8152","Retention Time":"3.0553334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(197.8079, 11948.15)(198.809, 816.13)(199.8049, 5128.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","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=80.87, db=80.87, 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":"429.1485","Retention Time":"6.049333","Score":"80.87","KEGG ID":"C19784","MS1 Composite Spectrum":"(428.1406, 5720.05)(429.1437, 1103.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H25 N O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside","Annotations":"1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside [ C19 H34 O10, overall=47.61, db=47.61, KEGG ID=C17614, METLIN ID=71817 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside","Ionization mode":"-","Mass":"482.2335","Retention Time":"1.1063334","Score":"47.61","KEGG ID":"C17614","MS1 Composite Spectrum":"(963.4583, 1442.83)(964.4662, 974.74)(481.229, 1730.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H34 O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate","Annotations":"2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate [ C22 H24 O4, overall=60.00, db=60.00, KEGG ID=C15055, METLIN ID=70549 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate","Ionization mode":"-","Mass":"352.1705","Retention Time":"0.989","Score":"60","KEGG ID":"C15055","MS1 Composite Spectrum":"(351.1643, 1563.06)(411.1836, 2134.58)(412.1859, 750.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine -3.4276667","Annotations":"2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=58.07, db=58.07, CAS ID=10302-78-0, METLIN ID=64819 ]","CAS Number":"10302-78-0","ChEBI ID":"","Compound Name":"2',3',5'-triacetyl-5-Azacytidine -3.4276667","Ionization mode":"-","Mass":"370.1121","Retention Time":"3.4276667","Score":"58.07","KEGG ID":"","MS1 Composite Spectrum":"(369.1049, 5123.4)(370.1153, 1325.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N4 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine -3.618333","Annotations":"2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=57.71, db=57.71, CAS ID=10302-78-0, METLIN ID=64819 ]","CAS Number":"10302-78-0","ChEBI ID":"","Compound Name":"2',3',5'-triacetyl-5-Azacytidine -3.618333","Ionization mode":"-","Mass":"370.1136","Retention Time":"3.618333","Score":"57.71","KEGG ID":"","MS1 Composite Spectrum":"(369.1063, 4747.68)(370.1147, 1064.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N4 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-Dinitrophenylhydrazine","Annotations":"2,4-Dinitrophenylhydrazine [ C6 H6 N4 O4, overall=74.66, db=74.66, CAS ID=119-26-6, KEGG ID=C11283, METLIN ID=68962 ]","CAS Number":"119-26-6","ChEBI ID":"","Compound Name":"2,4-Dinitrophenylhydrazine","Ionization mode":"-","Mass":"198.0392","Retention Time":"1.3836666","Score":"74.66","KEGG ID":"C11283","MS1 Composite Spectrum":"(197.0319, 7842.9)(198.0366, 937.43)(431.0442, 893.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -1.3356667","Annotations":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=78.20, db=78.20, METLIN ID=42896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -1.3356667","Ionization mode":"-","Mass":"404.2548","Retention Time":"1.3356667","Score":"78.2","KEGG ID":"","MS1 Composite Spectrum":"(403.2484, 2329.54)(404.2534, 676.21)(463.2678, 1119.45)(464.2719, 808.36)(449.2523, 2297.05)(450.2556, 882.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"220.8528@2.372","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"220.8528@2.372","Ionization mode":"-","Mass":"220.8528","Retention Time":"2.372","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(219.846, 4386.03)(220.8486, 776.63)(221.8463, 3904.0)(222.85, 455.26)(223.8492, 1005.6)(265.8495, 2441.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"23-nor-22-oxo-chol-5-en-3beta-ol","Annotations":"23-nor-22-oxo-chol-5-en-3beta-ol [ C23 H36 O2, overall=62.92, db=62.92, Lipid ID=LMST01010302, METLIN ID=83904 ]","CAS Number":"","ChEBI ID":"","Compound Name":"23-nor-22-oxo-chol-5-en-3beta-ol","Ionization mode":"-","Mass":"344.2696","Retention Time":"1.3426666","Score":"62.92","KEGG ID":"","MS1 Composite Spectrum":"(343.2634, 1217.43)(389.2682, 2391.04)(390.2732, 903.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 O2","Frequency":"3","HMP ID":"","LMP ID":"LMST01010302"},{"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=71.60, db=71.60, Lipid ID=LMST03020141, METLIN ID=42080 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol","Ionization mode":"-","Mass":"482.3224","Retention Time":"1.704","Score":"71.6","KEGG ID":"","MS1 Composite Spectrum":"(481.3152, 2833.52)(482.3168, 976.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 F2 O2","Frequency":"3","HMP ID":"","LMP ID":"LMST03020141"},{"Metabolite":"242.0368@2.868333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"242.0368@2.868333","Ionization mode":"-","Mass":"242.0368","Retention Time":"2.868333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(241.0294, 3239.56)(242.0383, 875.85)(243.0217, 3218.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"256.8297@2.1013334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"256.8297@2.1013334","Ionization mode":"-","Mass":"256.8297","Retention Time":"2.1013334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(255.8225, 12809.46)(256.8278, 1201.11)(257.819, 11594.19)(301.8272, 2370.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"258.8267@2.138","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"258.8267@2.138","Ionization mode":"-","Mass":"258.8267","Retention Time":"2.138","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(257.8194, 14212.79)(258.8243, 1351.46)(259.8169, 4997.57)(303.8239, 774.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"265.9188@1.1063333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"265.9188@1.1063333","Ionization mode":"-","Mass":"265.9188","Retention Time":"1.1063333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(264.9115, 9138.82)(265.9176, 3157.0)(266.913, 998.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"266.9191@0.91733336","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"266.9191@0.91733336","Ionization mode":"-","Mass":"266.9191","Retention Time":"0.91733336","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(265.9119, 5982.87)(266.9121, 1254.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"268.8577@1.025","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"268.8577@1.025","Ionization mode":"-","Mass":"268.8577","Retention Time":"1.025","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(267.8504, 3919.77)(268.8585, 682.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"273.8907@5.412","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"273.8907@5.412","Ionization mode":"-","Mass":"273.8907","Retention Time":"5.412","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(272.8834, 5041.24)(273.8874, 1908.61)(274.8831, 1561.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"280.9431@1.4926666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"280.9431@1.4926666","Ionization mode":"-","Mass":"280.9431","Retention Time":"1.4926666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(279.9358, 3998.28)(280.9384, 1099.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate -2.8216667","Annotations":"2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=48.07, db=48.07, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-C-Methyl-D-erythritol 4-phosphate -2.8216667","Ionization mode":"-","Mass":"216.0402","Retention Time":"2.8216667","Score":"48.07","KEGG ID":"C11434","MS1 Composite Spectrum":"(215.0328, 33531.33)(216.0365, 2881.51)(217.0302, 15171.69)(261.0379, 1401.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 O7 P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3,4',5-Trihydroxystilbene","Annotations":"3,4',5-Trihydroxystilbene [ C14 H12 O3, overall=58.90, db=58.90, CAS ID=501-36-0, KEGG ID=C03582, METLIN ID=6979, HMP ID=HMDB03747 ]","CAS Number":"501-36-0","ChEBI ID":"","Compound Name":"3,4',5-Trihydroxystilbene","Ionization mode":"-","Mass":"228.08","Retention Time":"2.3743334","Score":"58.9","KEGG ID":"C03582","MS1 Composite Spectrum":"(227.0735, 5683.11)(228.0766, 722.15)(229.0725, 828.72)(273.0748, 3580.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O3","Frequency":"3","HMP ID":"HMDB03747","LMP ID":""},{"Metabolite":"3',4'-dihydroxyflurbiprofen","Annotations":"3',4'-dihydroxyflurbiprofen [ C15 H13 F O4, overall=80.69, db=80.69, CAS ID=66067-41-2, METLIN ID=2925 ]","CAS Number":"66067-41-2","ChEBI ID":"","Compound Name":"3',4'-dihydroxyflurbiprofen","Ionization mode":"-","Mass":"276.0793","Retention Time":"2.3473334","Score":"80.69","KEGG ID":"","MS1 Composite Spectrum":"(275.072, 22176.36)(276.0759, 2638.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 F O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid","Annotations":"3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=77.59, db=77.59, METLIN ID=42698 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"454.2924","Retention Time":"1.6446667","Score":"77.59","KEGG ID":"","MS1 Composite Spectrum":"(453.2851, 14417.88)(454.289, 4205.99)(455.2765, 1496.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"366.9423@1.7653333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"366.9423@1.7653333","Ionization mode":"-","Mass":"366.9423","Retention Time":"1.7653333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(365.935, 2007.35)(366.9399, 1194.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"377.0505@1.107","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"377.0505@1.107","Ionization mode":"-","Mass":"377.0505","Retention Time":"1.107","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(376.0433, 3820.86)(377.0366, 1946.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","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=50.34, db=50.34, KEGG ID=C03033, METLIN ID=61668, HMP ID=HMDB10352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide","Ionization mode":"-","Mass":"496.3063","Retention Time":"1.6866666","Score":"50.34","KEGG ID":"C03033","MS1 Composite Spectrum":"(495.3, 2571.7)(496.3022, 1239.83)(497.3069, 1009.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O8","Frequency":"3","HMP ID":"HMDB10352","LMP ID":""},{"Metabolite":"3-Amino-4-hydroxybenzoic acid","Annotations":"3-Amino-4-hydroxybenzoic acid [ C7 H7 N O3, overall=70.32, db=70.32, 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":"153.0427","Retention Time":"3.1603334","Score":"70.32","KEGG ID":"C12115","MS1 Composite Spectrum":"(152.0354, 4499.51)(153.039, 766.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate -1.0186667","Annotations":"3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=60.41, db=60.41, Lipid ID=LMST05020022, METLIN ID=57974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3b,16a-Dihydroxyandrostenone sulfate -1.0186667","Ionization mode":"-","Mass":"430.1662","Retention Time":"1.0186667","Score":"60.41","KEGG ID":"","MS1 Composite Spectrum":"(429.1589, 2681.43)(430.1607, 953.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6 S","Frequency":"3","HMP ID":"","LMP ID":"LMST05020022"},{"Metabolite":"3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid","Annotations":"3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid [ C12 H16 O5, overall=75.13, db=75.13, Lipid ID=LMFA01150004, METLIN ID=74897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid","Ionization mode":"-","Mass":"240.0999","Retention Time":"1.8116666","Score":"75.13","KEGG ID":"","MS1 Composite Spectrum":"(239.0926, 4789.02)(240.094, 877.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O5","Frequency":"3","HMP ID":"","LMP ID":"LMFA01150004"},{"Metabolite":"3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide -3.3356667","Annotations":"3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide [ C8 H5 Cl N2 O4 S, overall=56.85, db=56.85, CAS ID=51264-26-7, METLIN ID=1994 ]","CAS Number":"51264-26-7","ChEBI ID":"","Compound Name":"3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide -3.3356667","Ionization mode":"-","Mass":"259.9661","Retention Time":"3.3356667","Score":"56.85","KEGG ID":"","MS1 Composite Spectrum":"(258.9588, 10480.12)(259.9626, 2125.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl N2 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Isopropylcatechol -1.632","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=86.73, db=86.73, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ]","CAS Number":"2138-48-9","ChEBI ID":"","Compound Name":"3-Isopropylcatechol -1.632","Ionization mode":"-","Mass":"152.0838","Retention Time":"1.632","Score":"86.73","KEGG ID":"C01014","MS1 Composite Spectrum":"(151.0765, 33254.72)(152.0798, 3866.06)(197.0812, 723.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-Mercapto-2-mercaptomethylpropanoate","Annotations":"3-Mercapto-2-mercaptomethylpropanoate [ C4 H8 O2 S2, overall=47.11, db=47.11, KEGG ID=C04371, METLIN ID=66171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Mercapto-2-mercaptomethylpropanoate","Ionization mode":"-","Mass":"151.9962","Retention Time":"1.349","Score":"47.11","KEGG ID":"C04371","MS1 Composite Spectrum":"(302.9849, 1854.93)(150.989, 4189.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O2 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-tetradecanedioic acid","Annotations":"3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=84.54, db=84.54, Lipid ID=LMFA01170019, METLIN ID=74909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-tetradecanedioic acid","Ionization mode":"-","Mass":"272.1983","Retention Time":"1.3379999","Score":"84.54","KEGG ID":"","MS1 Composite Spectrum":"(271.191, 5031.98)(272.195, 913.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA01170019"},{"Metabolite":"426.2025@0.9083333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"426.2025@0.9083333","Ionization mode":"-","Mass":"426.2025","Retention Time":"0.9083333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(425.1953, 1230.91)(426.197, 642.32)(427.1793, 2143.8)(428.1791, 572.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"463.9859@2.2180002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"463.9859@2.2180002","Ionization mode":"-","Mass":"463.9859","Retention Time":"2.2180002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(462.9784, 1731.54)(463.9794, 990.53)(464.9755, 906.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"491.2876@1.4826666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"491.2876@1.4826666","Ionization mode":"-","Mass":"491.2876","Retention Time":"1.4826666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(490.2768, 2052.17)(491.2885, 1303.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"495.859@7.2673335","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"495.859@7.2673335","Ionization mode":"-","Mass":"495.859","Retention Time":"7.2673335","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(494.8518, 1621.71)(495.8496, 1049.0)(496.8468, 888.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -1.1643333","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=83.53, db=83.53, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -1.1643333","Ionization mode":"-","Mass":"161.0478","Retention Time":"1.1643333","Score":"83.53","KEGG ID":"C16716","MS1 Composite Spectrum":"(367.0943, 642.01)(160.0405, 9578.11)(161.0448, 1170.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -1.4356667","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=96.00, db=96.00, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -1.4356667","Ionization mode":"-","Mass":"161.0478","Retention Time":"1.4356667","Score":"96","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.0407, 92564.23)(161.0441, 12519.57)(162.047, 1127.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-keto palmitic acid","Annotations":"4-keto palmitic acid [ C16 H30 O3, overall=78.32, db=78.32, Lipid ID=LMFA01060052, METLIN ID=35746 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-keto palmitic acid","Ionization mode":"-","Mass":"270.2192","Retention Time":"1.14","Score":"78.32","KEGG ID":"","MS1 Composite Spectrum":"(269.2119, 4684.34)(270.2151, 1107.58)(329.2328, 2235.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060052"},{"Metabolite":"4-Methyl-3-oxoadipate","Annotations":"4-Methyl-3-oxoadipate [ C7 H10 O5, overall=78.58, db=78.58, KEGG ID=C18312, METLIN ID=72148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methyl-3-oxoadipate","Ionization mode":"-","Mass":"174.0528","Retention Time":"1.9443334","Score":"78.58","KEGG ID":"C18312","MS1 Composite Spectrum":"(173.0456, 6322.14)(174.0478, 773.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"4-Pentenoic acid, 3-oxo-","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=55.10, db=55.10, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo-","Ionization mode":"-","Mass":"114.032","Retention Time":"2.783","Score":"55.1","KEGG ID":"","MS1 Composite Spectrum":"(113.0248, 5233.44)(114.0218, 862.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Pentenoic acid, 3-oxo- -2.8733332","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=51.61, db=51.61, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo- -2.8733332","Ionization mode":"-","Mass":"114.0318","Retention Time":"2.8733332","Score":"51.61","KEGG ID":"","MS1 Composite Spectrum":"(113.0245, 4983.05)(114.0212, 831.78)(159.0286, 982.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Pentenoic acid, 3-oxo- -5.7076664","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=40.04, db=40.04, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo- -5.7076664","Ionization mode":"-","Mass":"114.032","Retention Time":"5.7076664","Score":"40.04","KEGG ID":"","MS1 Composite Spectrum":"(113.0246, 4102.54)(114.0196, 928.65)(173.0458, 2760.39)(174.0523, 516.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.2383335","Annotations":"5-(3-Buten-1-ynyl)-2,2'-bithiophene [ C12 H8 S2, overall=69.95, db=69.95, CAS ID=1134-61-8, KEGG ID=C08397, METLIN ID=66940 ]","CAS Number":"1134-61-8","ChEBI ID":"","Compound Name":"5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.2383335","Ionization mode":"-","Mass":"262.012","Retention Time":"2.2383335","Score":"69.95","KEGG ID":"C08397","MS1 Composite Spectrum":"(261.0048, 7483.48)(262.0071, 2363.0)(263.0031, 3940.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.502","Annotations":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=99.08, db=99.08, Lipid ID=LMPK12020271, METLIN ID=47487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.502","Ionization mode":"-","Mass":"286.1206","Retention Time":"1.502","Score":"99.08","KEGG ID":"","MS1 Composite Spectrum":"(285.1133, 19724.86)(286.1168, 3732.16)(287.1178, 772.93)(331.118, 804.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O4","Frequency":"3","HMP ID":"","LMP ID":"LMPK12020271"},{"Metabolite":"5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone","Annotations":"5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone [ C20 H20 O9, overall=56.38, db=56.38, Lipid ID=LMPK12113286, METLIN ID=51698 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone","Ionization mode":"-","Mass":"404.1098","Retention Time":"1.245","Score":"56.38","KEGG ID":"","MS1 Composite Spectrum":"(403.1027, 2676.05)(404.1045, 1056.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O9","Frequency":"3","HMP ID":"","LMP ID":"LMPK12113286"},{"Metabolite":"508.064@2.7866666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"508.064@2.7866666","Ionization mode":"-","Mass":"508.064","Retention Time":"2.7866666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(507.0543, 2346.37)(508.0562, 1964.93)(509.0509, 1353.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"548.2964@1.8386666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"548.2964@1.8386666","Ionization mode":"-","Mass":"548.2964","Retention Time":"1.8386666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(547.2874, 1795.37)(548.288, 1125.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"566.0245@1.1066666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"566.0245@1.1066666","Ionization mode":"-","Mass":"566.0245","Retention Time":"1.1066666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(565.0173, 1378.94)(566.0206, 794.91)(567.0022, 1862.33)(567.999, 783.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"580.9535@1.4253334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"580.9535@1.4253334","Ionization mode":"-","Mass":"580.9535","Retention Time":"1.4253334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(579.9462, 2661.55)(580.9507, 2020.54)(581.9418, 2471.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"590.9074@5.6896667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"590.9074@5.6896667","Ionization mode":"-","Mass":"590.9074","Retention Time":"5.6896667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1180.8054, 1021.3)(589.9005, 2485.97)(590.9013, 1158.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5-Cholestene-3?,7?,12?,25,26-pentol -1.4466667","Annotations":"5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=89.77, db=89.77, METLIN ID=43091 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Cholestene-3?,7?,12?,25,26-pentol -1.4466667","Ionization mode":"-","Mass":"450.3345","Retention Time":"1.4466667","Score":"89.77","KEGG ID":"","MS1 Composite Spectrum":"(485.3064, 1959.62)(449.3268, 8745.38)(450.3296, 2915.93)(451.3312, 983.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H46 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyisourate","Annotations":"5-Hydroxyisourate [ C5 H4 N4 O4, overall=70.47, db=70.47, CAS ID=, KEGG ID=C11821, METLIN ID=63393 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyisourate","Ionization mode":"-","Mass":"184.0229","Retention Time":"1.4710001","Score":"70.47","KEGG ID":"C11821","MS1 Composite Spectrum":"(183.0157, 6527.43)(184.0217, 791.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6?-Methylprednisolone Acetate -1.0103333","Annotations":"6?-Methylprednisolone Acetate [ C24 H32 O6, overall=67.92, db=67.92, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6?-Methylprednisolone Acetate -1.0103333","Ionization mode":"-","Mass":"416.2217","Retention Time":"1.0103333","Score":"67.92","KEGG ID":"C08179","MS1 Composite Spectrum":"(415.2144, 7302.31)(416.2183, 2186.57)(417.2099, 1337.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"617.2055@1.8373333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"617.2055@1.8373333","Ionization mode":"-","Mass":"617.2055","Retention Time":"1.8373333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(616.1954, 1965.53)(617.1946, 1626.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"650.1075@1.0623333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"650.1075@1.0623333","Ionization mode":"-","Mass":"650.1075","Retention Time":"1.0623333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(649.0922, 1219.91)(650.0936, 1030.8)(651.086, 1057.14)(652.1056, 553.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"654.1998@1.0696667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"654.1998@1.0696667","Ionization mode":"-","Mass":"654.1998","Retention Time":"1.0696667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(653.1925, 1356.63)(654.1922, 932.79)(655.1915, 871.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"657.5406@1.0833334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"657.5406@1.0833334","Ionization mode":"-","Mass":"657.5406","Retention Time":"1.0833334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(656.5333, 3568.64)(657.5433, 2779.5)(658.549, 1482.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"677.1066@1.1313334","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"677.1066@1.1313334","Ionization mode":"-","Mass":"677.1066","Retention Time":"1.1313334","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(676.0987, 1250.21)(677.1049, 1144.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thioguanosine monophosphate -2.9136667","Annotations":"6-Thioguanosine monophosphate [ C10 H14 N5 O7 P S, overall=49.84, db=49.84, CAS ID=15867-02-4, KEGG ID=C16619, METLIN ID=722 ]","CAS Number":"15867-02-4","ChEBI ID":"","Compound Name":"6-Thioguanosine monophosphate -2.9136667","Ionization mode":"-","Mass":"425.0389","Retention Time":"2.9136667","Score":"49.84","KEGG ID":"C16619","MS1 Composite Spectrum":"(424.0316, 4582.89)(425.0324, 1228.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N5 O7 P S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thioxanthine","Annotations":"6-Thioxanthine [ C5 H4 N4 O S, overall=57.48, db=57.48, CAS ID=2002-59-7, METLIN ID=724 ]","CAS Number":"2002-59-7","ChEBI ID":"","Compound Name":"6-Thioxanthine","Ionization mode":"-","Mass":"228.0309","Retention Time":"2.3656666","Score":"57.48","KEGG ID":"","MS1 Composite Spectrum":"(227.0238, 3480.04)(228.0268, 1176.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"726.1171@1.0586667","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"726.1171@1.0586667","Ionization mode":"-","Mass":"726.1171","Retention Time":"1.0586667","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(725.1098, 1063.45)(726.1081, 1012.33)(727.1042, 2073.77)(728.106, 1062.35)(729.1019, 1348.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"726.8826@5.6809998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"726.8826@5.6809998","Ionization mode":"-","Mass":"726.8826","Retention Time":"5.6809998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(725.8738, 2072.28)(726.8768, 1119.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"7-Hydroxyrisperidone","Annotations":"7-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=59.56, db=59.56, CAS ID=147663-04-5, METLIN ID=2350 ]","CAS Number":"147663-04-5","ChEBI ID":"","Compound Name":"7-Hydroxyrisperidone","Ionization mode":"-","Mass":"486.2316","Retention Time":"1.0943333","Score":"59.56","KEGG ID":"","MS1 Composite Spectrum":"(485.2243, 2973.11)(486.2215, 812.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"7-nonynoic acid -1.258","Annotations":"7-nonynoic acid [ C9 H14 O2, overall=86.79, db=86.79, METLIN ID=35162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-nonynoic acid -1.258","Ionization mode":"-","Mass":"154.0995","Retention Time":"1.258","Score":"86.79","KEGG ID":"","MS1 Composite Spectrum":"(307.1948, 851.78)(153.0915, 3630.99)(213.1124, 1799.61)(199.0977, 12054.59)(200.101, 1467.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"818.0241@1.4243332","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"818.0241@1.4243332","Ionization mode":"-","Mass":"818.0241","Retention Time":"1.4243332","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(817.0168, 2155.67)(818.0214, 1299.74)(819.0151, 4368.34)(820.0174, 1847.62)(821.0136, 4030.93)(822.0148, 1239.04)(823.0099, 1926.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"871.1923@1.018","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"871.1923@1.018","Ionization mode":"-","Mass":"871.1923","Retention Time":"1.018","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(870.1851, 2254.63)(871.1796, 1938.63)(872.1678, 1003.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"8-Demethyllatifolin -1.946","Annotations":"8-Demethyllatifolin [ C18 H16 O6, overall=83.70, db=83.70, Lipid ID=LMPK12112685, METLIN ID=51099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Demethyllatifolin -1.946","Ionization mode":"-","Mass":"328.0948","Retention Time":"1.946","Score":"83.7","KEGG ID":"","MS1 Composite Spectrum":"(327.0875, 10545.1)(328.0917, 1894.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O6","Frequency":"3","HMP ID":"","LMP ID":"LMPK12112685"},{"Metabolite":"9,11-Octadecadiynoic acid, 8-oxo-","Annotations":"9,11-Octadecadiynoic acid, 8-oxo- [ C18 H26 O3, overall=58.75, db=58.75, Lipid ID=LMFA01060163, METLIN ID=74795 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,11-Octadecadiynoic acid, 8-oxo-","Ionization mode":"-","Mass":"336.1968","Retention Time":"1.1379999","Score":"58.75","KEGG ID":"","MS1 Composite Spectrum":"(335.1895, 8252.19)(336.1935, 1641.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060163"},{"Metabolite":"9,12-dioxo-dodecanoic acid -1.3846666","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=68.41, db=68.41, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid -1.3846666","Ionization mode":"-","Mass":"228.1363","Retention Time":"1.3846666","Score":"68.41","KEGG ID":"","MS1 Composite Spectrum":"(455.2636, 922.03)(227.129, 6628.27)(228.133, 1579.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"9,12-dioxo-dodecanoic acid -1.4790001","Annotations":"9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=47.27, db=47.27, Lipid ID=LMFA01060092, METLIN ID=74730 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9,12-dioxo-dodecanoic acid -1.4790001","Ionization mode":"-","Mass":"228.1359","Retention Time":"1.4790001","Score":"47.27","KEGG ID":"","MS1 Composite Spectrum":"(455.2644, 810.29)(515.2807, 991.45)(227.1286, 3162.45)(287.1502, 728.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O4","Frequency":"3","HMP ID":"","LMP ID":"LMFA01060092"},{"Metabolite":"95.9324@2.405","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"95.9324@2.405","Ionization mode":"-","Mass":"95.9324","Retention Time":"2.405","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(94.9253, 6267.59)(140.93, 761.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"973.6687@5.764","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"973.6687@5.764","Ionization mode":"-","Mass":"973.6687","Retention Time":"5.764","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(972.6608, 1632.85)(973.6689, 1143.02)(974.6589, 1224.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.7983333","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=84.38, db=84.38, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.7983333","Ionization mode":"-","Mass":"346.2353","Retention Time":"1.7983333","Score":"84.38","KEGG ID":"","MS1 Composite Spectrum":"(345.228, 4507.72)(346.2314, 932.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"3","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-Hydroxyrisperidone","Annotations":"9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=68.35, db=68.35, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone","Ionization mode":"-","Mass":"486.2279","Retention Time":"0.85700005","Score":"68.35","KEGG ID":"","MS1 Composite Spectrum":"(485.2206, 3347.92)(486.2247, 1316.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9-Hydroxyrisperidone -1.2563334","Annotations":"9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.04, db=79.04, CAS ID=144598-75-4, METLIN ID=2349 ]","CAS Number":"144598-75-4","ChEBI ID":"","Compound Name":"9-Hydroxyrisperidone -1.2563334","Ionization mode":"-","Mass":"486.2281","Retention Time":"1.2563334","Score":"79.04","KEGG ID":"","MS1 Composite Spectrum":"(485.2209, 10095.09)(486.2246, 3123.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"9S,12S,13S-trihydroxy-10E-octadecenoic acid","Annotations":"9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, overall=68.03, db=68.03, KEGG ID=C14833, METLIN ID=36021 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9S,12S,13S-trihydroxy-10E-octadecenoic acid","Ionization mode":"-","Mass":"330.2381","Retention Time":"1.2133332","Score":"68.03","KEGG ID":"C14833","MS1 Composite Spectrum":"(329.2308, 6339.67)(330.2347, 1368.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Acenaphthenequinone","Annotations":"Acenaphthenequinone [ C12 H6 O2, overall=66.10, db=66.10, CAS ID=82-86-0, KEGG ID=C02807, METLIN ID=65841 ]","CAS Number":"82-86-0","ChEBI ID":"","Compound Name":"Acenaphthenequinone","Ionization mode":"-","Mass":"182.0362","Retention Time":"6.1456666","Score":"66.1","KEGG ID":"C02807","MS1 Composite Spectrum":"(181.0289, 10681.02)(182.0335, 655.08)(183.0273, 734.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Akeboside Ste","Annotations":"Akeboside Ste [ C47 H76 O16, overall=60.41, db=60.41, KEGG ID=C17548, METLIN ID=71776 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Akeboside Ste","Ionization mode":"-","Mass":"896.5178","Retention Time":"1.6890001","Score":"60.41","KEGG ID":"C17548","MS1 Composite Spectrum":"(895.5106, 2149.72)(896.5129, 1411.0)(897.5099, 1035.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H76 O16","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"altretamine","Annotations":"altretamine [ C9 H18 N6, overall=55.61, db=55.61, CAS ID=645-05-6, METLIN ID=3923 ]","CAS Number":"645-05-6","ChEBI ID":"","Compound Name":"altretamine","Ionization mode":"-","Mass":"256.1672","Retention Time":"1.1283332","Score":"55.61","KEGG ID":"","MS1 Composite Spectrum":"(255.1562, 2975.6)(256.1609, 818.14)(301.169, 944.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Artemetin -1.2420001","Annotations":"Artemetin [ C20 H20 O8, overall=82.90, db=82.90, Lipid ID=LMPK12113017, METLIN ID=51429 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artemetin -1.2420001","Ionization mode":"-","Mass":"388.116","Retention Time":"1.2420001","Score":"82.9","KEGG ID":"","MS1 Composite Spectrum":"(387.1088, 4215.44)(388.1123, 945.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"3","HMP ID":"","LMP ID":"LMPK12113017"},{"Metabolite":"Artocarpetin B","Annotations":"Artocarpetin B [ C22 H22 O6, overall=46.50, db=46.50, Lipid ID=LMPK12110908, METLIN ID=49336 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artocarpetin B","Ionization mode":"-","Mass":"382.1454","Retention Time":"0.92333335","Score":"46.5","KEGG ID":"","MS1 Composite Spectrum":"(381.1381, 3259.22)(382.1343, 1806.0)(427.1406, 1252.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 O6","Frequency":"3","HMP ID":"","LMP ID":"LMPK12110908"},{"Metabolite":"Asn Asn Asn","Annotations":"Asn Asn Asn [ C12 H20 N6 O7, overall=62.83, db=62.83, METLIN ID=22428 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Asn Asn","Ionization mode":"-","Mass":"360.1384","Retention Time":"2.9693334","Score":"62.83","KEGG ID":"","MS1 Composite Spectrum":"(359.1311, 4573.15)(360.1373, 1045.19)(361.1353, 1505.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N6 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Asn-Trp-OH -1.111","Annotations":"Asn-Trp-OH [ C20 H18 N4 O7, overall=55.83, db=55.83, METLIN ID=65027 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn-Trp-OH -1.111","Ionization mode":"-","Mass":"426.1166","Retention Time":"1.111","Score":"55.83","KEGG ID":"","MS1 Composite Spectrum":"(425.1092, 2621.93)(426.1118, 1606.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 N4 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Asp-Asn-OH","Annotations":"Asp-Asn-OH [ C13 H13 N3 O9, overall=59.78, db=59.78, METLIN ID=65318 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp-Asn-OH","Ionization mode":"-","Mass":"415.0878","Retention Time":"1.5336666","Score":"59.78","KEGG ID":"","MS1 Composite Spectrum":"(414.0806, 2458.08)(415.0809, 711.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N3 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Aspirin","Annotations":"Aspirin [ C9 H8 O4, overall=60.65, db=60.65, CAS ID=50-78-2, KEGG ID=C01405, METLIN ID=346 ]","CAS Number":"50-78-2","ChEBI ID":"","Compound Name":"Aspirin","Ionization mode":"-","Mass":"180.0408","Retention Time":"1.2406667","Score":"60.65","KEGG ID":"C01405","MS1 Composite Spectrum":"(179.0335, 16771.36)(180.0352, 2651.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Azathioprine","Annotations":"Azathioprine [ C9 H7 N7 O2 S, overall=43.18, db=43.18, CAS ID=446-86-6, KEGG ID=C06837, METLIN ID=721 ]","CAS Number":"446-86-6","ChEBI ID":"","Compound Name":"Azathioprine","Ionization mode":"-","Mass":"277.0407","Retention Time":"1.3383335","Score":"43.18","KEGG ID":"C06837","MS1 Composite Spectrum":"(276.0335, 4097.5)(277.0361, 988.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N7 O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Aziridyl benzoquinone -2.111","Annotations":"Aziridyl benzoquinone [ C16 H22 N2 O6, overall=19.82, db=19.82, CAS ID=800-24-8, KEGG ID=C19333, METLIN ID=73040 ]","CAS Number":"800-24-8","ChEBI ID":"","Compound Name":"Aziridyl benzoquinone -2.111","Ionization mode":"-","Mass":"338.1447","Retention Time":"2.111","Score":"19.82","KEGG ID":"C19333","MS1 Composite Spectrum":"(675.2789, 707.33)(676.278, 570.67)(677.2819, 750.02)(337.1389, 1766.31)(397.1569, 3054.51)(398.161, 708.83)(399.153, 1505.96)(383.1426, 4854.54)(384.1483, 1254.47)(385.1405, 2021.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=75.28, db=75.28, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline","Ionization mode":"-","Mass":"260.1523","Retention Time":"2.4156668","Score":"75.28","KEGG ID":"C10755","MS1 Composite Spectrum":"(259.145, 3627.54)(260.1497, 850.07)(319.1651, 1279.79)(305.1518, 1347.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"bayogenin 3-O-cellobioside -1.1213332","Annotations":"bayogenin 3-O-cellobioside [ C42 H68 O15, overall=75.19, db=75.19, KEGG ID=C08932, METLIN ID=53777 ]","CAS Number":"","ChEBI ID":"","Compound Name":"bayogenin 3-O-cellobioside -1.1213332","Ionization mode":"-","Mass":"812.4568","Retention Time":"1.1213332","Score":"75.19","KEGG ID":"C08932","MS1 Composite Spectrum":"(811.4496, 2665.62)(812.4537, 1379.26)(813.4528, 854.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H68 O15","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Benoxacor -2.2353334","Annotations":"Benoxacor [ C11 H11 Cl2 N O2, overall=47.62, db=47.62, CAS ID=98730-04-2, KEGG ID=C10964, METLIN ID=68728 ]","CAS Number":"98730-04-2","ChEBI ID":"","Compound Name":"Benoxacor -2.2353334","Ionization mode":"-","Mass":"259.0164","Retention Time":"2.2353334","Score":"47.62","KEGG ID":"C10964","MS1 Composite Spectrum":"(258.0089, 2158.07)(304.0149, 3111.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 Cl2 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin -2.857","Annotations":"Bestatin [ C16 H24 N2 O4, overall=71.12, db=71.12, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin -2.857","Ionization mode":"-","Mass":"308.1736","Retention Time":"2.857","Score":"71.12","KEGG ID":"C00732","MS1 Composite Spectrum":"(343.1424, 921.91)(307.1663, 3631.74)(308.1698, 1019.6)(309.1653, 408.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H O3 S2","Annotations":"[ C10 H O3 S2, overall=36.54, db=0.00, mfg=73.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H O3 S2","Ionization mode":"-","Mass":"232.9391","Retention Time":"6.067667","Score":"36.54","KEGG ID":"","MS1 Composite Spectrum":"(231.9319, 33296.01)(232.9274, 5665.74)(233.9286, 2294.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H O3 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 Cl2 O2","Annotations":"[ C10 H4 Cl2 O2, overall=23.76, db=0.00, mfg=47.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 Cl2 O2","Ionization mode":"-","Mass":"225.9587","Retention Time":"2.335333","Score":"23.76","KEGG ID":"","MS1 Composite Spectrum":"(450.9093, 1087.8)(224.9516, 1761.14)(225.9511, 1125.01)(226.9512, 1709.86)(270.9572, 900.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 Cl2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H5 N3 O S5","Annotations":"[ C10 H5 N3 O S5, overall=40.50, db=0.00, mfg=81.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H5 N3 O S5","Ionization mode":"-","Mass":"342.9021","Retention Time":"2.76","Score":"40.5","KEGG ID":"","MS1 Composite Spectrum":"(341.8949, 4525.14)(342.9003, 849.78)(343.8918, 1358.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H5 N3 O S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H19 Cl O11 S2","Annotations":"[ C11 H19 Cl O11 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H19 Cl O11 S2","Ionization mode":"-","Mass":"426.0056","Retention Time":"1.426","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(424.9977, 974.08)(485.0196, 6471.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 Cl O11 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H5 Cl N2 O2 S","Annotations":"[ C11 H5 Cl N2 O2 S, overall=34.71, db=0.00, mfg=69.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H5 Cl N2 O2 S","Ionization mode":"-","Mass":"263.9766","Retention Time":"1.1916667","Score":"34.71","KEGG ID":"","MS1 Composite Spectrum":"(262.9738, 2506.6)(308.9735, 3996.17)(309.9753, 1320.89)(310.972, 1275.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H5 Cl N2 O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H9 N2 O2","Annotations":"[ C11 H9 N2 O2, overall=23.71, db=0.00, mfg=47.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H9 N2 O2","Ionization mode":"-","Mass":"201.0637","Retention Time":"3.0713332","Score":"23.71","KEGG ID":"","MS1 Composite Spectrum":"(447.1313, 742.33)(200.0569, 3030.69)(201.0629, 824.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H9 N2 S3","Annotations":"[ C11 H9 N2 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H9 N2 S3","Ionization mode":"-","Mass":"264.9972","Retention Time":"2.2083333","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(263.9905, 2161.01)(309.991, 1020.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N2 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H16 N7","Annotations":"[ C12 H16 N7, overall=34.70, db=0.00, mfg=69.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H16 N7","Ionization mode":"-","Mass":"258.1371","Retention Time":"1.3316666","Score":"34.7","KEGG ID":"","MS1 Composite Spectrum":"(515.267, 2859.84)(516.269, 1385.21)(561.2913, 1396.38)(562.2948, 593.73)(257.1298, 6525.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 N7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 N O2","Annotations":"[ C12 H2 N O2, overall=41.54, db=0.00, mfg=83.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 N O2","Ionization mode":"-","Mass":"192.0091","Retention Time":"1.1986666","Score":"41.54","KEGG ID":"","MS1 Composite Spectrum":"(191.0018, 7627.39)(192.0041, 818.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H N3 O4 S2","Annotations":"[ C14 H N3 O4 S2, overall=44.08, db=0.00, mfg=88.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H N3 O4 S2","Ionization mode":"-","Mass":"338.9405","Retention Time":"1.1896666","Score":"44.08","KEGG ID":"","MS1 Composite Spectrum":"(337.9331, 6380.1)(338.9356, 1181.44)(339.9372, 906.35)(397.9543, 743.38)(383.934, 4896.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H N3 O4 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H16 O7 S3","Annotations":"[ C14 H16 O7 S3, overall=45.84, db=0.00, mfg=91.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H16 O7 S3","Ionization mode":"-","Mass":"392.006","Retention Time":"1.215","Score":"45.84","KEGG ID":"","MS1 Composite Spectrum":"(390.9988, 13990.18)(392.0012, 1884.39)(392.9978, 1687.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 O7 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H24 O4","Annotations":"[ C14 H24 O4, overall=35.92, db=0.00, mfg=71.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H24 O4","Ionization mode":"-","Mass":"256.167","Retention Time":"1.4443334","Score":"35.92","KEGG ID":"","MS1 Composite Spectrum":"(511.3272, 2401.27)(512.3315, 908.29)(255.1593, 1148.2)(315.1812, 733.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H10 N4 O","Annotations":"[ C15 H10 N4 O, overall=28.30, db=0.00, mfg=56.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H10 N4 O","Ionization mode":"-","Mass":"262.0837","Retention Time":"1.2833334","Score":"28.3","KEGG ID":"","MS1 Composite Spectrum":"(261.0773, 2688.9)(262.0789, 891.63)(321.0989, 725.01)(307.082, 2212.4)(308.0868, 823.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H10 N4 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H Cl3 O13 S4","Annotations":"[ C16 H Cl3 O13 S4, overall=23.78, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H Cl3 O13 S4","Ionization mode":"-","Mass":"633.7358","Retention Time":"5.7713337","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(1326.4814, 1154.36)(1312.466, 680.89)(632.7291, 2115.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H Cl3 O13 S4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H5 Cl N2 S","Annotations":"[ C16 H5 Cl N2 S, overall=34.57, db=0.00, mfg=69.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H5 Cl N2 S","Ionization mode":"-","Mass":"291.9866","Retention Time":"2.3333333","Score":"34.57","KEGG ID":"","MS1 Composite Spectrum":"(326.9561, 557.11)(290.9828, 1451.72)(336.9837, 2541.63)(337.9859, 940.82)(338.9801, 807.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H5 Cl N2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H17 Cl N6 O","Annotations":"[ C17 H17 Cl N6 O, overall=35.36, db=0.00, mfg=70.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H17 Cl N6 O","Ionization mode":"-","Mass":"356.1157","Retention Time":"2.2686665","Score":"35.36","KEGG ID":"","MS1 Composite Spectrum":"(355.1084, 3419.26)(356.1096, 1180.08)(357.1081, 1762.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 Cl N6 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H2 Cl2 N O S5","Annotations":"[ C17 H2 Cl2 N O S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 Cl2 N O S5","Ionization mode":"-","Mass":"465.812","Retention Time":"5.7746663","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(990.6373, 1153.57)(464.8065, 1110.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 Cl2 N O S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H2 N2 O4","Annotations":"[ C17 H2 N2 O4, overall=42.74, db=0.00, mfg=85.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 N2 O4","Ionization mode":"-","Mass":"298.0017","Retention Time":"6.2426667","Score":"42.74","KEGG ID":"","MS1 Composite Spectrum":"(296.9945, 4915.93)(297.9976, 950.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H20 N2 O4","Annotations":"[ C17 H20 N2 O4, overall=31.95, db=0.00, mfg=63.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H20 N2 O4","Ionization mode":"-","Mass":"316.1421","Retention Time":"2.0846665","Score":"31.95","KEGG ID":"","MS1 Composite Spectrum":"(631.2778, 1865.82)(632.281, 989.78)(677.282, 882.4)(315.1348, 2765.83)(316.1379, 965.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H24 N2 O3 -1.473","Annotations":"[ C17 H24 N2 O3, overall=41.55, db=0.00, mfg=83.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H24 N2 O3 -1.473","Ionization mode":"-","Mass":"304.1787","Retention Time":"1.473","Score":"41.55","KEGG ID":"","MS1 Composite Spectrum":"(339.1485, 2203.67)(340.1527, 653.0)(303.1711, 8966.14)(304.1748, 2014.01)(349.1772, 2189.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H38 Cl N16 S3","Annotations":"[ C17 H38 Cl N16 S3, overall=35.52, db=0.00, mfg=71.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H38 Cl N16 S3","Ionization mode":"-","Mass":"597.2248","Retention Time":"1.031","Score":"35.52","KEGG ID":"","MS1 Composite Spectrum":"(596.2237, 2309.78)(597.2219, 799.0)(598.2249, 1187.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H38 Cl N16 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H6 N2 O8","Annotations":"[ C17 H6 N2 O8, overall=40.33, db=0.00, mfg=80.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H6 N2 O8","Ionization mode":"-","Mass":"366.0134","Retention Time":"1.4763333","Score":"40.33","KEGG ID":"","MS1 Composite Spectrum":"(365.0061, 5637.31)(366.0085, 1191.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H6 N2 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H2 N O2","Annotations":"[ C18 H2 N O2, overall=39.71, db=0.00, mfg=79.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H2 N O2","Ionization mode":"-","Mass":"264.0099","Retention Time":"2.165","Score":"39.71","KEGG ID":"","MS1 Composite Spectrum":"(263.0026, 6269.52)(264.0061, 1200.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H2 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H N2 O13","Annotations":"[ C19 H N2 O13, overall=33.48, db=0.00, mfg=66.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H N2 O13","Ionization mode":"-","Mass":"464.951","Retention Time":"5.4160004","Score":"33.48","KEGG ID":"","MS1 Composite Spectrum":"(463.9427, 3108.14)(464.9432, 815.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H N2 O13","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H14 N4 O12 S5","Annotations":"[ C19 H14 N4 O12 S5, overall=44.50, db=0.00, mfg=89.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H14 N4 O12 S5","Ionization mode":"-","Mass":"649.9211","Retention Time":"1.2146667","Score":"44.5","KEGG ID":"","MS1 Composite Spectrum":"(648.9138, 4699.6)(649.9168, 914.84)(650.9123, 1164.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H14 N4 O12 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H4 N2 O S2","Annotations":"[ C19 H4 N2 O S2, overall=30.90, db=0.00, mfg=61.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H4 N2 O S2","Ionization mode":"-","Mass":"339.9753","Retention Time":"3.096","Score":"30.9","KEGG ID":"","MS1 Composite Spectrum":"(338.9681, 3318.74)(339.9724, 804.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H4 N2 O S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H44 N6 S3","Annotations":"[ C19 H44 N6 S3, overall=37.37, db=0.00, mfg=74.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H44 N6 S3","Ionization mode":"-","Mass":"452.2766","Retention Time":"1.577","Score":"37.37","KEGG ID":"","MS1 Composite Spectrum":"(487.2458, 859.46)(451.2693, 4567.99)(452.2729, 1281.53)(453.2826, 1199.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H44 N6 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H14 N15 O2","Annotations":"[ C20 H14 N15 O2, overall=37.28, db=0.00, mfg=74.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H14 N15 O2","Ionization mode":"-","Mass":"496.1466","Retention Time":"1.195","Score":"37.28","KEGG ID":"","MS1 Composite Spectrum":"(495.1393, 2607.48)(496.1374, 774.93)(541.1426, 701.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 N15 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H16 Cl2 N O4","Annotations":"[ C20 H16 Cl2 N O4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H16 Cl2 N O4","Ionization mode":"-","Mass":"404.0437","Retention Time":"1.426","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(439.0127, 4000.53)(440.0158, 1435.22)(403.0384, 903.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 Cl2 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H2 N4 O4 S","Annotations":"[ C20 H2 N4 O4 S, overall=32.82, db=0.00, mfg=65.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H2 N4 O4 S","Ionization mode":"-","Mass":"393.9803","Retention Time":"2.2043333","Score":"32.82","KEGG ID":"","MS1 Composite Spectrum":"(392.9732, 3047.76)(393.9753, 974.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H2 N4 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H16 Cl N5 O S3","Annotations":"[ C21 H16 Cl N5 O S3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H16 Cl N5 O S3","Ionization mode":"-","Mass":"485.0229","Retention Time":"1.4273334","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(484.0154, 5515.42)(485.0187, 3967.16)(486.0021, 2957.14)(530.0188, 744.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H16 Cl N5 O S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H6 N3 O5","Annotations":"[ C21 H6 N3 O5, overall=33.66, db=0.00, mfg=67.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H6 N3 O5","Ionization mode":"-","Mass":"380.0288","Retention Time":"1.3360001","Score":"33.66","KEGG ID":"","MS1 Composite Spectrum":"(379.0215, 5164.42)(380.0374, 871.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H6 N3 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H8 N O6","Annotations":"[ C21 H8 N O6, overall=46.90, db=0.00, mfg=93.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H8 N O6","Ionization mode":"-","Mass":"370.0354","Retention Time":"0.767","Score":"46.9","KEGG ID":"","MS1 Composite Spectrum":"(369.0281, 45967.89)(370.0313, 8847.32)(371.0349, 2864.63)(429.0486, 2653.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H8 N O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H11 N3 S2","Annotations":"[ C22 H11 N3 S2, overall=43.75, db=0.00, mfg=87.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H11 N3 S2","Ionization mode":"-","Mass":"381.0388","Retention Time":"1.1420001","Score":"43.75","KEGG ID":"","MS1 Composite Spectrum":"(380.0315, 3639.63)(381.0337, 1032.92)(382.0324, 691.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H11 N3 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H3 Cl N2 O4","Annotations":"[ C22 H3 Cl N2 O4, overall=30.88, db=0.00, mfg=61.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H3 Cl N2 O4","Ionization mode":"-","Mass":"393.9809","Retention Time":"2.3366668","Score":"30.88","KEGG ID":"","MS1 Composite Spectrum":"(392.974, 2243.16)(393.9749, 945.04)(394.9644, 1042.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H3 Cl N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H33 N15 O11","Annotations":"[ C22 H33 N15 O11, overall=38.14, db=0.00, mfg=76.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H33 N15 O11","Ionization mode":"-","Mass":"683.2484","Retention Time":"6.059334","Score":"38.14","KEGG ID":"","MS1 Composite Spectrum":"(682.24, 4283.25)(683.2437, 1208.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H33 N15 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H N2 S","Annotations":"[ C23 H N2 S, overall=45.85, db=0.00, mfg=91.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H N2 S","Ionization mode":"-","Mass":"336.987","Retention Time":"1.9723333","Score":"45.85","KEGG ID":"","MS1 Composite Spectrum":"(335.9752, 1693.16)(336.9843, 789.42)(396.0007, 12787.3)(397.0035, 3073.59)(398.0036, 1241.65)(381.9855, 53650.8)(382.9873, 12809.88)(383.9888, 3855.06)(384.9947, 255.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H N2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H28 Cl2 N O27","Annotations":"[ C23 H28 Cl2 N O27, overall=36.38, db=0.00, mfg=72.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H28 Cl2 N O27","Ionization mode":"-","Mass":"820.0224","Retention Time":"1.4303335","Score":"36.38","KEGG ID":"","MS1 Composite Spectrum":"(819.0151, 2798.0)(820.0192, 1380.48)(821.0129, 2446.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 Cl2 N O27","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H28 N21 O4","Annotations":"[ C23 H28 N21 O4, overall=34.80, db=0.00, mfg=69.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H28 N21 O4","Ionization mode":"-","Mass":"662.263","Retention Time":"6.5533333","Score":"34.8","KEGG ID":"","MS1 Composite Spectrum":"(661.2552, 4086.35)(662.2619, 1475.66)(721.2773, 1942.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N21 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H3 Cl2 S3","Annotations":"[ C23 H3 Cl2 S3, overall=36.81, db=0.00, mfg=73.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H3 Cl2 S3","Ionization mode":"-","Mass":"444.8776","Retention Time":"2.9263334","Score":"36.81","KEGG ID":"","MS1 Composite Spectrum":"(443.8703, 1848.28)(444.8737, 769.73)(445.8675, 1424.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H3 Cl2 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H5 Cl O3 S3","Annotations":"[ C23 H5 Cl O3 S3, overall=35.83, db=0.00, mfg=71.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H5 Cl O3 S3","Ionization mode":"-","Mass":"459.9103","Retention Time":"7.226667","Score":"35.83","KEGG ID":"","MS1 Composite Spectrum":"(458.9025, 1855.3)(459.9044, 857.89)(460.9007, 931.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H5 Cl O3 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H15 N O3 S3","Annotations":"[ C24 H15 N O3 S3, overall=43.98, db=0.00, mfg=87.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H15 N O3 S3","Ionization mode":"-","Mass":"461.0206","Retention Time":"1.1046666","Score":"43.98","KEGG ID":"","MS1 Composite Spectrum":"(460.0133, 5499.39)(461.0147, 1449.75)(462.0155, 1028.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H15 N O3 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H18 N15 O2 -2.912","Annotations":"[ C24 H18 N15 O2, overall=40.28, db=0.00, mfg=80.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H18 N15 O2 -2.912","Ionization mode":"-","Mass":"548.1764","Retention Time":"2.912","Score":"40.28","KEGG ID":"","MS1 Composite Spectrum":"(547.1691, 2630.34)(548.1712, 842.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H18 N15 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H5 Cl N6 O16 S -1.0346667","Annotations":"[ C24 H5 Cl N6 O16 S, overall=44.35, db=0.00, mfg=88.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H5 Cl N6 O16 S -1.0346667","Ionization mode":"-","Mass":"699.9178","Retention Time":"1.0346667","Score":"44.35","KEGG ID":"","MS1 Composite Spectrum":"(698.9108, 5312.04)(699.915, 1239.53)(700.9075, 2205.3)(701.9114, 281.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H5 Cl N6 O16 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H20 Cl2 N11 O","Annotations":"[ C26 H20 Cl2 N11 O, overall=31.06, db=0.00, mfg=62.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H20 Cl2 N11 O","Ionization mode":"-","Mass":"572.1216","Retention Time":"1.0406667","Score":"31.06","KEGG ID":"","MS1 Composite Spectrum":"(571.1143, 1989.28)(572.1149, 966.63)(573.1189, 1678.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H20 Cl2 N11 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H30 Cl3 N4 O S","Annotations":"[ C26 H30 Cl3 N4 O S, overall=43.87, db=0.00, mfg=87.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H30 Cl3 N4 O S","Ionization mode":"-","Mass":"551.1179","Retention Time":"1.2426667","Score":"43.87","KEGG ID":"","MS1 Composite Spectrum":"(550.1107, 5834.1)(551.1154, 1679.91)(552.1102, 6035.98)(553.1138, 2245.07)(554.1151, 2601.16)(610.1263, 772.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H30 Cl3 N4 O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H30 N25 O2","Annotations":"[ C26 H30 N25 O2, overall=36.03, db=0.00, mfg=72.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H30 N25 O2","Ionization mode":"-","Mass":"724.3003","Retention Time":"6.0533333","Score":"36.03","KEGG ID":"","MS1 Composite Spectrum":"(723.293, 3799.83)(724.2963, 1600.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H30 N25 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H6 N O6","Annotations":"[ C26 H6 N O6, overall=35.86, db=0.00, mfg=71.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H6 N O6","Ionization mode":"-","Mass":"428.0201","Retention Time":"1.709","Score":"35.86","KEGG ID":"","MS1 Composite Spectrum":"(427.0128, 2895.19)(428.0185, 908.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H6 N O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H10 O2 S5","Annotations":"[ C27 H10 O2 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H10 O2 S5","Ionization mode":"-","Mass":"525.9245","Retention Time":"1.4286667","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(524.916, 3066.21)(525.908, 1871.94)(526.9122, 1373.37)(584.9423, 915.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H10 O2 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H S","Annotations":"[ C28 H S, overall=34.67, db=0.00, mfg=69.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H S","Ionization mode":"-","Mass":"368.9783","Retention Time":"1.5230001","Score":"34.67","KEGG ID":"","MS1 Composite Spectrum":"(403.9485, 2825.93)(404.9557, 1118.1)(405.9454, 1515.94)(367.9693, 1796.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H33 Cl N O2 S","Annotations":"[ C28 H33 Cl N O2 S, overall=34.10, db=0.00, mfg=68.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H33 Cl N O2 S","Ionization mode":"-","Mass":"482.1898","Retention Time":"1.3379999","Score":"34.1","KEGG ID":"","MS1 Composite Spectrum":"(481.1825, 1769.31)(482.185, 777.7)(483.1883, 810.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H33 Cl N O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H38 N14","Annotations":"[ C28 H38 N14, overall=39.32, db=0.00, mfg=78.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H38 N14","Ionization mode":"-","Mass":"570.341","Retention Time":"3.0113335","Score":"39.32","KEGG ID":"","MS1 Composite Spectrum":"(569.3331, 3402.13)(570.336, 1045.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 N14","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H42 N14 O13","Annotations":"[ C28 H42 N14 O13, overall=48.45, db=0.00, mfg=96.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H42 N14 O13","Ionization mode":"-","Mass":"782.3056","Retention Time":"6.5500007","Score":"48.45","KEGG ID":"","MS1 Composite Spectrum":"(817.2765, 1595.95)(818.2761, 873.53)(781.2982, 15074.24)(782.3017, 5794.62)(783.3036, 1803.57)(827.3038, 2283.82)(828.3069, 1013.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 N14 O13","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H8 N2 O6","Annotations":"[ C28 H8 N2 O6, overall=32.91, db=0.00, mfg=65.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H8 N2 O6","Ionization mode":"-","Mass":"468.0389","Retention Time":"2.7763336","Score":"32.91","KEGG ID":"","MS1 Composite Spectrum":"(467.0315, 2413.86)(468.031, 915.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H8 N2 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H9 Cl3 N2 O5","Annotations":"[ C28 H9 Cl3 N2 O5, overall=41.83, db=0.00, mfg=83.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H9 Cl3 N2 O5","Ionization mode":"-","Mass":"557.9581","Retention Time":"1.4273334","Score":"41.83","KEGG ID":"","MS1 Composite Spectrum":"(556.9499, 3494.41)(557.9514, 1498.03)(558.9489, 3033.6)(559.9493, 1034.58)(560.9447, 1479.39)(602.9558, 799.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H9 Cl3 N2 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H8 Cl N6 O4","Annotations":"[ C29 H8 Cl N6 O4, overall=36.23, db=0.00, mfg=72.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H8 Cl N6 O4","Ionization mode":"-","Mass":"539.0308","Retention Time":"1.433","Score":"36.23","KEGG ID":"","MS1 Composite Spectrum":"(538.0217, 2169.36)(539.0218, 766.25)(540.0247, 955.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H8 Cl N6 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H9 N O7","Annotations":"[ C29 H9 N O7, overall=33.03, db=0.00, mfg=66.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H9 N O7","Ionization mode":"-","Mass":"483.0379","Retention Time":"1.7160001","Score":"33.03","KEGG ID":"","MS1 Composite Spectrum":"(482.0309, 1495.06)(483.0324, 631.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H9 N O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H11 N2 O S2","Annotations":"[ C3 H11 N2 O S2, overall=23.55, db=0.00, mfg=47.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H11 N2 O S2","Ionization mode":"-","Mass":"155.0308","Retention Time":"1.132","Score":"23.55","KEGG ID":"","MS1 Composite Spectrum":"(154.0243, 1536.49)(345.0315, 2389.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H11 N2 O S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H35 N12 O7","Annotations":"[ C30 H35 N12 O7, overall=36.71, db=0.00, mfg=73.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H35 N12 O7","Ionization mode":"-","Mass":"675.2748","Retention Time":"1.0406667","Score":"36.71","KEGG ID":"","MS1 Composite Spectrum":"(674.2675, 4233.86)(675.2715, 1311.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H35 N12 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H47 Cl N2 O4 S","Annotations":"[ C30 H47 Cl N2 O4 S, overall=29.81, db=0.00, mfg=59.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H47 Cl N2 O4 S","Ionization mode":"-","Mass":"566.2905","Retention Time":"0.88133335","Score":"29.81","KEGG ID":"","MS1 Composite Spectrum":"(565.2832, 4936.42)(566.2849, 1814.76)(567.2985, 3004.14)(568.3018, 962.38)(569.3094, 891.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H47 Cl N2 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H24 Cl N O30 S","Annotations":"[ C31 H24 Cl N O30 S, overall=42.81, db=0.00, mfg=85.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H24 Cl N O30 S","Ionization mode":"-","Mass":"956.9796","Retention Time":"2.1373334","Score":"42.81","KEGG ID":"","MS1 Composite Spectrum":"(955.9723, 6613.64)(956.9754, 1589.94)(957.9703, 2295.85)(958.972, 441.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H24 Cl N O30 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H33 Cl N O5 S","Annotations":"[ C31 H33 Cl N O5 S, overall=28.75, db=0.00, mfg=57.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H33 Cl N O5 S","Ionization mode":"-","Mass":"566.177","Retention Time":"1.3376666","Score":"28.75","KEGG ID":"","MS1 Composite Spectrum":"(565.1697, 1591.37)(566.16, 758.21)(567.1795, 857.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H33 Cl N O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H18 N12","Annotations":"[ C32 H18 N12, overall=38.14, db=0.00, mfg=76.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H18 N12","Ionization mode":"-","Mass":"570.1779","Retention Time":"1.0993334","Score":"38.14","KEGG ID":"","MS1 Composite Spectrum":"(569.1706, 2648.69)(570.1728, 875.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H18 N12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H25 Cl2 N2 O11 S5","Annotations":"[ C32 H25 Cl2 N2 O11 S5, overall=44.11, db=0.00, mfg=88.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H25 Cl2 N2 O11 S5","Ionization mode":"-","Mass":"842.9438","Retention Time":"1.4246668","Score":"44.11","KEGG ID":"","MS1 Composite Spectrum":"(841.9366, 2972.19)(842.9409, 1106.02)(843.9332, 2450.58)(844.938, 855.68)(845.9302, 1187.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H25 Cl2 N2 O11 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H27 N O3 S3","Annotations":"[ C32 H27 N O3 S3, overall=41.74, db=0.00, mfg=83.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H27 N O3 S3","Ionization mode":"-","Mass":"569.1138","Retention Time":"0.9023333","Score":"41.74","KEGG ID":"","MS1 Composite Spectrum":"(568.1063, 2571.59)(569.1085, 967.25)(570.1187, 543.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H27 N O3 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H35 Cl2 N2 S5","Annotations":"[ C32 H35 Cl2 N2 S5, overall=46.67, db=0.00, mfg=93.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H35 Cl2 N2 S5","Ionization mode":"-","Mass":"677.0783","Retention Time":"1.4616666","Score":"46.67","KEGG ID":"","MS1 Composite Spectrum":"(676.0703, 3497.99)(677.0731, 1205.81)(678.0684, 2910.05)(679.0742, 1036.09)(680.0664, 1138.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H35 Cl2 N2 S5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H54 N5 O4 S2","Annotations":"[ C32 H54 N5 O4 S2, overall=45.75, db=0.00, mfg=91.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H54 N5 O4 S2","Ionization mode":"-","Mass":"636.3612","Retention Time":"1.6523334","Score":"45.75","KEGG ID":"","MS1 Composite Spectrum":"(635.3539, 5844.56)(636.3571, 2331.43)(637.3585, 1074.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H54 N5 O4 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H35 Cl N3 O","Annotations":"[ C33 H35 Cl N3 O, overall=32.96, db=0.00, mfg=65.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H35 Cl N3 O","Ionization mode":"-","Mass":"524.2436","Retention Time":"0.986","Score":"32.96","KEGG ID":"","MS1 Composite Spectrum":"(523.2363, 1828.66)(524.2374, 782.34)(525.2507, 903.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H35 Cl N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H9 N11 O25","Annotations":"[ C33 H9 N11 O25, overall=33.52, db=0.00, mfg=67.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H9 N11 O25","Ionization mode":"-","Mass":"958.9781","Retention Time":"2.3006666","Score":"33.52","KEGG ID":"","MS1 Composite Spectrum":"(957.9702, 2650.47)(958.973, 973.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H9 N11 O25","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H24 Cl O3","Annotations":"[ C35 H24 Cl O3, overall=41.38, db=0.00, mfg=82.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H24 Cl O3","Ionization mode":"-","Mass":"527.1408","Retention Time":"1.112","Score":"41.38","KEGG ID":"","MS1 Composite Spectrum":"(526.1335, 3488.77)(527.1371, 1127.1)(528.1334, 1200.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H24 Cl O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H54 N27 O","Annotations":"[ C38 H54 N27 O, overall=32.16, db=0.00, mfg=64.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H54 N27 O","Ionization mode":"-","Mass":"904.5012","Retention Time":"1.4486667","Score":"32.16","KEGG ID":"","MS1 Composite Spectrum":"(903.493, 1849.05)(904.4964, 1069.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H54 N27 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H59 N2 O3","Annotations":"[ C39 H59 N2 O3, overall=35.94, db=0.00, mfg=71.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H59 N2 O3","Ionization mode":"-","Mass":"603.4521","Retention Time":"1.0326667","Score":"35.94","KEGG ID":"","MS1 Composite Spectrum":"(602.4448, 4495.55)(603.4491, 1918.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H59 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H69 Cl N2 O2","Annotations":"[ C39 H69 Cl N2 O2, overall=32.20, db=0.00, mfg=64.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H69 Cl N2 O2","Ionization mode":"-","Mass":"632.5012","Retention Time":"1.1143333","Score":"32.2","KEGG ID":"","MS1 Composite Spectrum":"(631.4934, 1909.68)(632.4956, 1124.96)(633.5081, 1073.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H69 Cl N2 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H12 N O S","Annotations":"[ C4 H12 N O S, overall=24.59, db=0.00, mfg=49.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H12 N O S","Ionization mode":"-","Mass":"122.0659","Retention Time":"1.1916667","Score":"24.59","KEGG ID":"","MS1 Composite Spectrum":"(121.0586, 57940.11)(122.062, 6742.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H12 N O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H3 N2 O S4","Annotations":"[ C4 H3 N2 O S4, overall=37.54, db=0.00, mfg=75.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H3 N2 O S4","Ionization mode":"-","Mass":"222.9111","Retention Time":"2.136","Score":"37.54","KEGG ID":"","MS1 Composite Spectrum":"(221.9037, 7574.85)(222.9044, 856.85)(223.9018, 2060.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H3 N2 O S4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H4 N2 S2","Annotations":"[ C4 H4 N2 S2, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H4 N2 S2","Ionization mode":"-","Mass":"143.9805","Retention Time":"2.2396667","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(178.9509, 1692.51)(142.973, 12536.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 N2 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H4 O S4 -5.4113336","Annotations":"[ C4 H4 O S4, overall=30.93, db=0.00, mfg=61.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H4 O S4 -5.4113336","Ionization mode":"-","Mass":"195.9134","Retention Time":"5.4113336","Score":"30.93","KEGG ID":"","MS1 Composite Spectrum":"(194.9061, 16011.92)(195.9062, 2305.78)(196.9052, 1108.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O S4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H5 Cl2 O S4 -1.0253333","Annotations":"[ C4 H5 Cl2 O S4, overall=34.58, db=0.00, mfg=69.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H5 Cl2 O S4 -1.0253333","Ionization mode":"-","Mass":"266.8595","Retention Time":"1.0253333","Score":"34.58","KEGG ID":"","MS1 Composite Spectrum":"(265.8522, 3711.39)(266.8586, 874.39)(267.8505, 3399.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 Cl2 O S4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H7 N3 O4","Annotations":"[ C4 H7 N3 O4, overall=37.54, db=0.00, mfg=75.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H7 N3 O4","Ionization mode":"-","Mass":"161.0439","Retention Time":"1.1869999","Score":"37.54","KEGG ID":"","MS1 Composite Spectrum":"(160.0364, 12411.52)(161.0383, 1535.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H8 O3 S2","Annotations":"[ C4 H8 O3 S2, overall=23.78, db=0.00, mfg=47.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H8 O3 S2","Ionization mode":"-","Mass":"167.9918","Retention Time":"2.2813334","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(166.9841, 1491.36)(370.9539, 1109.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H8 O3 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H23 S","Annotations":"[ C41 H23 S, overall=43.75, db=0.00, mfg=87.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H23 S","Ionization mode":"-","Mass":"547.1509","Retention Time":"1.5076666","Score":"43.75","KEGG ID":"","MS1 Composite Spectrum":"(546.1437, 6183.23)(547.1474, 2624.39)(548.1495, 1297.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H23 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H89 Cl2 N11 O4","Annotations":"[ C41 H89 Cl2 N11 O4, overall=40.31, db=0.00, mfg=80.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H89 Cl2 N11 O4","Ionization mode":"-","Mass":"869.6471","Retention Time":"5.772","Score":"40.31","KEGG ID":"","MS1 Composite Spectrum":"(868.6399, 2690.43)(869.6392, 942.43)(870.6398, 1911.49)(871.6477, 525.84)(872.6381, 611.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H89 Cl2 N11 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H51 Cl3 N18 O4","Annotations":"[ C43 H51 Cl3 N18 O4, overall=49.04, db=0.00, mfg=98.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H51 Cl3 N18 O4","Ionization mode":"-","Mass":"988.3403","Retention Time":"1.435","Score":"49.04","KEGG ID":"","MS1 Composite Spectrum":"(987.333, 4167.89)(988.3362, 2286.31)(989.3321, 4554.16)(990.3338, 2492.08)(991.3303, 1853.47)(992.335, 911.42)(993.3363, 253.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H51 Cl3 N18 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H87 N7 O","Annotations":"[ C43 H87 N7 O, overall=23.67, db=0.00, mfg=47.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H87 N7 O","Ionization mode":"-","Mass":"717.7032","Retention Time":"5.7753334","Score":"23.67","KEGG ID":"","MS1 Composite Spectrum":"(1434.4092, 1103.21)(1480.4005, 717.8)(716.6904, 2217.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H87 N7 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H21 N16 O3","Annotations":"[ C44 H21 N16 O3, overall=26.73, db=0.00, mfg=53.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H21 N16 O3","Ionization mode":"-","Mass":"821.1969","Retention Time":"1.02","Score":"26.73","KEGG ID":"","MS1 Composite Spectrum":"(820.1873, 2098.05)(821.1879, 1985.67)(822.1775, 1677.62)(880.2133, 1607.05)(881.2102, 1047.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H21 N16 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H42 N2","Annotations":"[ C45 H42 N2, overall=32.44, db=0.00, mfg=64.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H42 N2","Ionization mode":"-","Mass":"610.3358","Retention Time":"3.2876666","Score":"32.44","KEGG ID":"","MS1 Composite Spectrum":"(645.3079, 1123.61)(609.3279, 1536.79)(610.3302, 879.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H42 N2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H79 N O S2","Annotations":"[ C45 H79 N O S2, overall=39.84, db=0.00, mfg=79.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H79 N O S2","Ionization mode":"-","Mass":"713.5581","Retention Time":"2.5276668","Score":"39.84","KEGG ID":"","MS1 Composite Spectrum":"(748.5273, 903.12)(712.5514, 3680.25)(713.555, 1709.95)(714.5654, 982.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H79 N O S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H81 N O S3","Annotations":"[ C45 H81 N O S3, overall=35.35, db=0.00, mfg=70.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H81 N O S3","Ionization mode":"-","Mass":"747.5462","Retention Time":"1.26","Score":"35.35","KEGG ID":"","MS1 Composite Spectrum":"(746.5389, 2481.96)(747.5417, 1513.84)(748.551, 1035.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H81 N O S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H2 Cl3 N3 S2","Annotations":"[ C49 H2 Cl3 N3 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H2 Cl3 N3 S2","Ionization mode":"-","Mass":"800.874","Retention Time":"5.6723332","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(799.8683, 2549.42)(1636.7126, 1462.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H2 Cl3 N3 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H68 N S2","Annotations":"[ C49 H68 N S2, overall=44.93, db=0.00, mfg=89.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H68 N S2","Ionization mode":"-","Mass":"734.4788","Retention Time":"1.8356667","Score":"44.93","KEGG ID":"","MS1 Composite Spectrum":"(733.4715, 3583.18)(734.4747, 2135.72)(735.4743, 914.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H68 N S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H O6 S -6.354","Annotations":"[ C5 H O6 S, overall=37.36, db=0.00, mfg=74.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H O6 S -6.354","Ionization mode":"-","Mass":"188.9495","Retention Time":"6.354","Score":"37.36","KEGG ID":"","MS1 Composite Spectrum":"(376.8943, 1138.2)(187.942, 8597.29)(188.9427, 1334.41)(189.9415, 787.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H O6 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H O6 S -6.6386666","Annotations":"[ C5 H O6 S, overall=31.34, db=0.00, mfg=62.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H O6 S -6.6386666","Ionization mode":"-","Mass":"188.949","Retention Time":"6.6386666","Score":"31.34","KEGG ID":"","MS1 Composite Spectrum":"(187.9417, 4973.34)(188.9436, 756.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H O6 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H8 O9 S2","Annotations":"[ C5 H8 O9 S2, overall=46.98, db=0.00, mfg=93.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H8 O9 S2","Ionization mode":"-","Mass":"275.9613","Retention Time":"2.132","Score":"46.98","KEGG ID":"","MS1 Composite Spectrum":"(274.9538, 11195.87)(275.9578, 1153.96)(276.9502, 1288.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O9 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C5 N O3","Annotations":"[ C5 N O3, overall=22.02, db=0.00, mfg=44.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 N O3","Ionization mode":"-","Mass":"121.9852","Retention Time":"2.2056665","Score":"22.02","KEGG ID":"","MS1 Composite Spectrum":"(242.9618, 1539.17)(120.977, 2482.34)(166.9852, 1519.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H27 N O2","Annotations":"[ C50 H27 N O2, overall=30.79, db=0.00, mfg=61.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H27 N O2","Ionization mode":"-","Mass":"673.2013","Retention Time":"1.119","Score":"30.79","KEGG ID":"","MS1 Composite Spectrum":"(672.1979, 1967.1)(673.2, 1244.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H27 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C58 H86 N4 O6 S2","Annotations":"[ C58 H86 N4 O6 S2, overall=38.14, db=0.00, mfg=76.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C58 H86 N4 O6 S2","Ionization mode":"-","Mass":"998.5975","Retention Time":"1.479","Score":"38.14","KEGG ID":"","MS1 Composite Spectrum":"(997.5903, 1730.63)(998.5938, 1233.52)(999.601, 754.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H86 N4 O6 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H O4 S","Annotations":"[ C6 H O4 S, overall=29.36, db=0.00, mfg=58.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H O4 S","Ionization mode":"-","Mass":"168.959","Retention Time":"2.7559998","Score":"29.36","KEGG ID":"","MS1 Composite Spectrum":"(167.9518, 6745.78)(168.9541, 1458.25)(227.975, 574.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H O4 S -2.7863333","Annotations":"[ C6 H O4 S, overall=37.82, db=0.00, mfg=75.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H O4 S -2.7863333","Ionization mode":"-","Mass":"168.9592","Retention Time":"2.7863333","Score":"37.82","KEGG ID":"","MS1 Composite Spectrum":"(167.9519, 7120.21)(168.9543, 1334.48)(169.9518, 540.33)(213.9573, 733.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H10 Cl3 N4 O4","Annotations":"[ C6 H10 Cl3 N4 O4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H10 Cl3 N4 O4","Ionization mode":"-","Mass":"306.9783","Retention Time":"1.9076667","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(305.9706, 5514.71)(306.9726, 1939.7)(351.975, 5221.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 Cl3 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H6 N O3","Annotations":"[ C6 H6 N O3, overall=26.30, db=0.00, mfg=52.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H6 N O3","Ionization mode":"-","Mass":"140.0335","Retention Time":"1.57","Score":"26.3","KEGG ID":"","MS1 Composite Spectrum":"(279.0573, 2828.92)(139.0262, 6738.16)(140.033, 1311.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H8 Cl O3 S -2.1723335","Annotations":"[ C6 H8 Cl O3 S, overall=23.67, db=0.00, mfg=47.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H8 Cl O3 S -2.1723335","Ionization mode":"-","Mass":"194.9866","Retention Time":"2.1723335","Score":"23.67","KEGG ID":"","MS1 Composite Spectrum":"(193.9792, 5305.87)(194.9896, 562.86)(195.976, 7183.49)(424.9456, 1536.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 Cl O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H13 Cl3 N4","Annotations":"[ C7 H13 Cl3 N4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H13 Cl3 N4","Ionization mode":"-","Mass":"258.0183","Retention Time":"2.2133334","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(257.0133, 886.58)(303.0164, 2480.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 Cl3 N4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H14 N3 O","Annotations":"[ C7 H14 N3 O, overall=22.75, db=0.00, mfg=45.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H14 N3 O","Ionization mode":"-","Mass":"156.1097","Retention Time":"1.2123333","Score":"22.75","KEGG ID":"","MS1 Composite Spectrum":"(155.1058, 2352.9)(215.1241, 3708.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 N3 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H16 O2 S3 -2.0956666","Annotations":"[ C7 H16 O2 S3, overall=44.98, db=0.00, mfg=89.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H16 O2 S3 -2.0956666","Ionization mode":"-","Mass":"228.0304","Retention Time":"2.0956666","Score":"44.98","KEGG ID":"","MS1 Composite Spectrum":"(263.0034, 4227.53)(227.0231, 11467.39)(228.0276, 1229.02)(229.0215, 1496.53)(273.0293, 1118.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 O2 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H3 N2 O3 S","Annotations":"[ C7 H3 N2 O3 S, overall=34.23, db=0.00, mfg=68.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H3 N2 O3 S","Ionization mode":"-","Mass":"194.9868","Retention Time":"2.2703333","Score":"34.23","KEGG ID":"","MS1 Composite Spectrum":"(193.9795, 6743.25)(194.9762, 680.53)(254.0015, 604.08)(424.9452, 1616.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H3 N2 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H9 Cl N O S3","Annotations":"[ C7 H9 Cl N O S3, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H9 Cl N O S3","Ionization mode":"-","Mass":"253.9526","Retention Time":"2.1666667","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(252.9445, 2531.92)(253.9437, 962.62)(312.9658, 1320.73)(298.9516, 2122.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 Cl N O S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 Cl2 N5 O6 S","Annotations":"[ C8 H5 Cl2 N5 O6 S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 Cl2 N5 O6 S","Ionization mode":"-","Mass":"368.9403","Retention Time":"1.6956667","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(403.9032, 1722.88)(367.933, 2178.41)(368.9393, 903.4)(369.9279, 1058.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl2 N5 O6 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 O3 S","Annotations":"[ C8 H5 O3 S, overall=36.11, db=0.00, mfg=72.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 O3 S","Ionization mode":"-","Mass":"180.9961","Retention Time":"1.0556668","Score":"36.11","KEGG ID":"","MS1 Composite Spectrum":"(179.9889, 11935.99)(180.9893, 942.82)(240.0093, 791.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H8 N3 O2 S2","Annotations":"[ C8 H8 N3 O2 S2, overall=35.75, db=0.00, mfg=71.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H8 N3 O2 S2","Ionization mode":"-","Mass":"242.0066","Retention Time":"1.4066666","Score":"35.75","KEGG ID":"","MS1 Composite Spectrum":"(241.002, 2324.17)(287.0038, 6505.69)(288.0048, 1905.66)(289.0023, 1219.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 N3 O2 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H7 N S2","Annotations":"[ C9 H7 N S2, overall=42.46, db=0.00, mfg=84.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H7 N S2","Ionization mode":"-","Mass":"193.0023","Retention Time":"5.4223332","Score":"42.46","KEGG ID":"","MS1 Composite Spectrum":"(191.995, 7325.07)(193.002, 953.46)(193.9923, 560.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 Cl3 N5 O5 S","Annotations":"[ C9 H8 Cl3 N5 O5 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 Cl3 N5 O5 S","Ionization mode":"-","Mass":"402.9306","Retention Time":"1.581","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(401.9239, 3557.47)(447.9274, 1415.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 Cl3 N5 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 N O4 S","Annotations":"[ C9 H8 N O4 S, overall=35.87, db=0.00, mfg=71.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 N O4 S","Ionization mode":"-","Mass":"226.018","Retention Time":"1.158","Score":"35.87","KEGG ID":"","MS1 Composite Spectrum":"(225.0107, 12589.92)(226.011, 2386.78)(227.0072, 1980.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyprimaquine -1.9376665","Annotations":"Carboxyprimaquine [ C15 H18 N2 O3, overall=82.19, db=82.19, CAS ID=77229-68-6, METLIN ID=2082 ]","CAS Number":"77229-68-6","ChEBI ID":"","Compound Name":"Carboxyprimaquine -1.9376665","Ionization mode":"-","Mass":"320.137","Retention Time":"1.9376665","Score":"82.19","KEGG ID":"","MS1 Composite Spectrum":"(319.13, 6317.66)(320.1322, 1341.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10487","Annotations":"CAY10487 [ C13 H15 N O5, overall=86.10, db=86.10, CAS ID=778624-05-8, METLIN ID=44933 ]","CAS Number":"778624-05-8","ChEBI ID":"","Compound Name":"CAY10487","Ionization mode":"-","Mass":"265.0951","Retention Time":"3.5856667","Score":"86.1","KEGG ID":"","MS1 Composite Spectrum":"(264.0875, 4962.0)(265.0911, 686.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"CCT018159","Annotations":"CCT018159 [ C20 H20 N2 O4, overall=82.72, db=82.72, CAS ID=171009-07-7, METLIN ID=45356 ]","CAS Number":"171009-07-7","ChEBI ID":"","Compound Name":"CCT018159","Ionization mode":"-","Mass":"352.1423","Retention Time":"2.0563333","Score":"82.72","KEGG ID":"","MS1 Composite Spectrum":"(351.135, 12200.56)(352.1383, 3084.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorobenside -2.3636665","Annotations":"Chlorobenside [ C13 H10 Cl2 S, overall=49.33, db=49.33, CAS ID=103-17-3, KEGG ID=C14584, METLIN ID=70179 ]","CAS Number":"103-17-3","ChEBI ID":"","Compound Name":"Chlorobenside -2.3636665","Ionization mode":"-","Mass":"267.9873","Retention Time":"2.3636665","Score":"49.33","KEGG ID":"C14584","MS1 Composite Spectrum":"(266.9798, 6640.39)(267.9792, 1346.59)(268.9747, 964.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Cl2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"CI Acid Orange 3","Annotations":"CI Acid Orange 3 [ C18 H14 N4 O7 S, overall=62.25, db=62.25, CAS ID=6373-74-6, KEGG ID=C19370, METLIN ID=73073 ]","CAS Number":"6373-74-6","ChEBI ID":"","Compound Name":"CI Acid Orange 3","Ionization mode":"-","Mass":"430.0569","Retention Time":"0.7826667","Score":"62.25","KEGG ID":"C19370","MS1 Composite Spectrum":"(429.0493, 5419.61)(430.0553, 1334.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 N4 O7 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cinnavalininate -1.0693332","Annotations":"Cinnavalininate [ C14 H8 N2 O6, overall=45.95, db=45.95, KEGG ID=C05640, METLIN ID=58205, HMP ID=HMDB04078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinnavalininate -1.0693332","Ionization mode":"-","Mass":"300.0355","Retention Time":"1.0693332","Score":"45.95","KEGG ID":"C05640","MS1 Composite Spectrum":"(299.0285, 12106.14)(300.0285, 2753.74)(345.0317, 1070.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 N2 O6","Frequency":"3","HMP ID":"HMDB04078","LMP ID":""},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.7853334","Annotations":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=48.85, db=48.85, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ]","CAS Number":"162794-84-5","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.7853334","Ionization mode":"-","Mass":"206.0597","Retention Time":"2.7853334","Score":"48.85","KEGG ID":"C14092","MS1 Composite Spectrum":"(411.1098, 2517.6)(241.0294, 4015.56)(242.0351, 1041.75)(243.0273, 1640.25)(457.1218, 625.1)(205.0533, 4491.01)(206.0568, 913.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Convicine","Annotations":"Convicine [ C10 H15 N3 O8, overall=69.63, db=69.63, CAS ID=19286-37-4, KEGG ID=C08430, METLIN ID=66969 ]","CAS Number":"19286-37-4","ChEBI ID":"","Compound Name":"Convicine","Ionization mode":"-","Mass":"305.086","Retention Time":"1.5806667","Score":"69.63","KEGG ID":"C08430","MS1 Composite Spectrum":"(304.079, 6337.11)(305.0831, 1300.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H15 N3 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Crenatine A","Annotations":"Crenatine A [ C34 H40 N4 O4, overall=88.55, db=88.55, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ]","CAS Number":"52801-20-4","ChEBI ID":"","Compound Name":"Crenatine A","Ionization mode":"-","Mass":"568.3064","Retention Time":"0.846","Score":"88.55","KEGG ID":"C10002","MS1 Composite Spectrum":"(567.2991, 7221.51)(568.3021, 2584.89)(569.3031, 967.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H40 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Crenatine A -0.89433336","Annotations":"Crenatine A [ C34 H40 N4 O4, overall=84.44, db=84.44, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ]","CAS Number":"52801-20-4","ChEBI ID":"","Compound Name":"Crenatine A -0.89433336","Ionization mode":"-","Mass":"568.3061","Retention Time":"0.89433336","Score":"84.44","KEGG ID":"C10002","MS1 Composite Spectrum":"(567.2988, 4639.47)(568.3023, 1677.1)(569.3029, 748.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H40 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Crenatine A -1.007","Annotations":"Crenatine A [ C34 H40 N4 O4, overall=51.46, db=51.46, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ]","CAS Number":"52801-20-4","ChEBI ID":"","Compound Name":"Crenatine A -1.007","Ionization mode":"-","Mass":"568.3055","Retention Time":"1.007","Score":"51.46","KEGG ID":"C10002","MS1 Composite Spectrum":"(567.2983, 2718.6)(568.3029, 869.87)(569.3113, 1234.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H40 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclic 2,3-bisphospho-D-glycerate","Annotations":"Cyclic 2,3-bisphospho-D-glycerate [ C3 H6 O9 P2, overall=54.98, db=54.98, KEGG ID=C06189, METLIN ID=66351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cyclic 2,3-bisphospho-D-glycerate","Ionization mode":"-","Mass":"247.9474","Retention Time":"1.1936667","Score":"54.98","KEGG ID":"C06189","MS1 Composite Spectrum":"(246.9402, 4497.76)(247.9442, 3104.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O9 P2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Deacetoxy(7)-7-Oxokhivorinic Acid","Annotations":"Deacetoxy(7)-7-Oxokhivorinic Acid [ C27 H36 O10, overall=61.32, db=61.32, CAS ID=, METLIN ID=43753 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Deacetoxy(7)-7-Oxokhivorinic Acid","Ionization mode":"-","Mass":"566.2358","Retention Time":"0.83599997","Score":"61.32","KEGG ID":"","MS1 Composite Spectrum":"(565.2285, 4002.19)(566.2378, 1608.88)(567.2381, 923.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 O10","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Deuteroporphyrin IX","Annotations":"Deuteroporphyrin IX [ C30 H30 N4 O4, overall=45.52, db=45.52, CAS ID=448-65-7, METLIN ID=5561, HMP ID=HMDB00579 ]","CAS Number":"448-65-7","ChEBI ID":"","Compound Name":"Deuteroporphyrin IX","Ionization mode":"-","Mass":"510.226","Retention Time":"1.4753333","Score":"45.52","KEGG ID":"","MS1 Composite Spectrum":"(545.1911, 782.34)(509.2187, 2331.69)(510.223, 780.92)(511.2121, 796.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H30 N4 O4","Frequency":"3","HMP ID":"HMDB00579","LMP ID":""},{"Metabolite":"DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0)","Annotations":"DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) [ C36 H62 O5, overall=29.89, db=29.89, METLIN ID=58712, HMP ID=HMDB07077 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0)","Ionization mode":"-","Mass":"574.4591","Retention Time":"1.1006666","Score":"29.89","KEGG ID":"","MS1 Composite Spectrum":"(573.4512, 2113.28)(574.4672, 910.07)(575.4671, 1316.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H62 O5","Frequency":"3","HMP ID":"HMDB07077","LMP ID":""},{"Metabolite":"DG(18:3(9Z,12Z,15Z)/15:0/0:0)","Annotations":"DG(18:3(9Z,12Z,15Z)/15:0/0:0) [ C36 H64 O5, overall=61.61, db=61.61, METLIN ID=58852, HMP ID=HMDB07300 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:3(9Z,12Z,15Z)/15:0/0:0)","Ionization mode":"-","Mass":"576.4748","Retention Time":"1.0946666","Score":"61.61","KEGG ID":"","MS1 Composite Spectrum":"(575.4663, 5692.59)(576.4703, 2463.96)(577.4817, 2903.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H64 O5","Frequency":"3","HMP ID":"HMDB07300","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=86.66, db=86.66, 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":"202.0843","Retention Time":"1.816","Score":"86.66","KEGG ID":"C04067","MS1 Composite Spectrum":"(201.077, 33080.71)(202.0807, 2986.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate -2.398","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=99.49, db=99.49, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate -2.398","Ionization mode":"-","Mass":"202.0841","Retention Time":"2.398","Score":"99.49","KEGG ID":"C04067","MS1 Composite Spectrum":"(201.0768, 143585.45)(202.0804, 13993.89)(203.0856, 2490.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroartemisinin -1.3089999","Annotations":"Dihydroartemisinin [ C15 H24 O5, overall=79.84, db=79.84, CAS ID=71939-50-9, METLIN ID=1119 ]","CAS Number":"71939-50-9","ChEBI ID":"","Compound Name":"Dihydroartemisinin -1.3089999","Ionization mode":"-","Mass":"284.1621","Retention Time":"1.3089999","Score":"79.84","KEGG ID":"","MS1 Composite Spectrum":"(283.1546, 3001.54)(284.1578, 636.58)(329.1572, 822.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dinoflagellate luciferin -1.104","Annotations":"Dinoflagellate luciferin [ C33 H40 N4 O6, overall=66.28, db=66.28, KEGG ID=C19704, METLIN ID=73308 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dinoflagellate luciferin -1.104","Ionization mode":"-","Mass":"588.2949","Retention Time":"1.104","Score":"66.28","KEGG ID":"C19704","MS1 Composite Spectrum":"(587.2876, 2729.26)(588.2905, 1323.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Dioxacarb","Annotations":"Dioxacarb [ C11 H13 N O4, overall=52.65, db=52.65, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb","Ionization mode":"-","Mass":"223.0847","Retention Time":"2.0743334","Score":"52.65","KEGG ID":"C18953","MS1 Composite Spectrum":"(258.0545, 680.7)(222.0774, 6170.87)(223.0732, 1453.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"DL-Glycerol 1-phosphate","Annotations":"DL-Glycerol 1-phosphate [ C3 H9 O6 P, overall=59.56, db=59.56, CAS ID=57-03-4, KEGG ID=C03189, METLIN ID=65927 ]","CAS Number":"57-03-4","ChEBI ID":"","Compound Name":"DL-Glycerol 1-phosphate","Ionization mode":"-","Mass":"172.0115","Retention Time":"2.1713333","Score":"59.56","KEGG ID":"C03189","MS1 Composite Spectrum":"(171.0042, 1965.85)(172.0162, 580.47)(173.0098, 735.71)(231.0294, 1559.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H9 O6 P","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Endothal -1.089","Annotations":"Endothal [ C8 H10 O5, overall=79.38, db=79.38, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -1.089","Ionization mode":"-","Mass":"186.0521","Retention Time":"1.089","Score":"79.38","KEGG ID":"C18724","MS1 Composite Spectrum":"(185.0456, 6646.22)(186.0503, 851.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Formimino-L-glutamic acid","Annotations":"Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=87.36, db=87.36, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ]","CAS Number":"816-90-0","ChEBI ID":"","Compound Name":"Formimino-L-glutamic acid","Ionization mode":"-","Mass":"174.0642","Retention Time":"1.7736667","Score":"87.36","KEGG ID":"C00439","MS1 Composite Spectrum":"(173.0569, 21675.03)(174.0597, 1749.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Formimino-L-glutamic acid -1.8066667","Annotations":"Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=87.11, db=87.11, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ]","CAS Number":"816-90-0","ChEBI ID":"","Compound Name":"Formimino-L-glutamic acid -1.8066667","Ionization mode":"-","Mass":"174.0642","Retention Time":"1.8066667","Score":"87.11","KEGG ID":"C00439","MS1 Composite Spectrum":"(173.057, 26202.68)(174.0595, 2114.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ganglioside GM2 (d18:1/14:0)","Annotations":"Ganglioside GM2 (d18:1/14:0) [ C64 H114 N2 O26, overall=47.51, db=47.51, METLIN ID=62611, HMP ID=HMDB11909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ganglioside GM2 (d18:1/14:0)","Ionization mode":"-","Mass":"1386.7905","Retention Time":"2.2703335","Score":"47.51","KEGG ID":"","MS1 Composite Spectrum":"(1385.7806, 827.76)(1386.7917, 940.26)(1387.7753, 1010.57)(1388.7712, 803.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C64 H114 N2 O26","Frequency":"3","HMP ID":"HMDB11909","LMP ID":""},{"Metabolite":"gibberellin A2 O-beta-D-glucoside","Annotations":"gibberellin A2 O-beta-D-glucoside [ C25 H36 O11, overall=46.90, db=46.90, METLIN ID=53650 ]","CAS Number":"","ChEBI ID":"","Compound Name":"gibberellin A2 O-beta-D-glucoside","Ionization mode":"-","Mass":"558.2289","Retention Time":"1.1186666","Score":"46.9","KEGG ID":"","MS1 Composite Spectrum":"(557.2217, 2869.27)(558.2209, 999.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))","Annotations":"GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) [ C62 H114 N2 O18, overall=21.53, db=21.53, Lipid ID=LMSP0508AA07, METLIN ID=56035 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))","Ionization mode":"-","Mass":"1174.8073","Retention Time":"5.715","Score":"21.53","KEGG ID":"","MS1 Composite Spectrum":"(1173.7999, 3094.53)(1174.782, 1926.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C62 H114 N2 O18","Frequency":"3","HMP ID":"","LMP ID":"LMSP0508AA07"},{"Metabolite":"Gln Gln Trp","Annotations":"Gln Gln Trp [ C21 H28 N6 O6, overall=59.06, db=59.06, METLIN ID=19496 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Gln Trp","Ionization mode":"-","Mass":"506.2104","Retention Time":"1.3906666","Score":"59.06","KEGG ID":"","MS1 Composite Spectrum":"(505.2031, 2972.0)(506.2071, 1147.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N6 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Pro Trp","Annotations":"Gln Pro Trp [ C21 H27 N5 O5, overall=73.25, db=73.25, METLIN ID=22225 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Pro Trp","Ionization mode":"-","Mass":"429.1992","Retention Time":"1.3313333","Score":"73.25","KEGG ID":"","MS1 Composite Spectrum":"(428.192, 5693.96)(429.1951, 1566.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N5 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glucoarabin","Annotations":"Glucoarabin [ C17 H33 N O10 S3, overall=62.34, db=62.34, KEGG ID=C17272, METLIN ID=71618 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glucoarabin","Ionization mode":"-","Mass":"553.1337","Retention Time":"1.311","Score":"62.34","KEGG ID":"C17272","MS1 Composite Spectrum":"(552.1266, 5672.7)(553.1318, 1740.22)(554.1241, 4871.4)(555.1297, 1544.1)(556.1216, 1775.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H33 N O10 S3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glucoheptonic acid","Annotations":"Glucoheptonic acid [ C7 H14 O8, overall=47.19, db=47.19, CAS ID=23351-51-1, METLIN ID=3365 ]","CAS Number":"23351-51-1","ChEBI ID":"","Compound Name":"Glucoheptonic acid","Ionization mode":"-","Mass":"226.0685","Retention Time":"2.8263333","Score":"47.19","KEGG ID":"","MS1 Composite Spectrum":"(511.1463, 879.93)(261.0395, 1067.0)(225.0619, 3914.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H14 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glu-P-2 -2.215","Annotations":"Glu-P-2 [ C10 H8 N4, overall=76.45, db=76.45, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ]","CAS Number":"67730-10-3","ChEBI ID":"","Compound Name":"Glu-P-2 -2.215","Ionization mode":"-","Mass":"230.0794","Retention Time":"2.215","Score":"76.45","KEGG ID":"C19245","MS1 Composite Spectrum":"(229.0721, 11397.47)(230.0757, 2086.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Glyburide","Annotations":"Glyburide [ C23 H28 Cl N3 O5 S, overall=69.27, db=69.27, CAS ID=10238-21-8, KEGG ID=C07022, METLIN ID=3129 ]","CAS Number":"10238-21-8","ChEBI ID":"","Compound Name":"Glyburide","Ionization mode":"-","Mass":"493.1437","Retention Time":"1.474","Score":"69.27","KEGG ID":"C07022","MS1 Composite Spectrum":"(492.1359, 6833.59)(493.1407, 1947.87)(494.1326, 1117.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 Cl N3 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron metabolite 3","Annotations":"Granisetron metabolite 3 [ C18 H24 N4 O2, overall=70.55, db=70.55, CAS ID=, METLIN ID=3147 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 3","Ionization mode":"-","Mass":"328.191","Retention Time":"2.4193332","Score":"70.55","KEGG ID":"","MS1 Composite Spectrum":"(327.1842, 4091.34)(328.1749, 632.08)(373.1867, 738.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Grepafloxacin glucuronide","Annotations":"Grepafloxacin glucuronide [ C25 H30 F N3 O9, overall=64.51, db=64.51, KEGG ID=C11597, METLIN ID=69120 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Grepafloxacin glucuronide","Ionization mode":"-","Mass":"595.2179","Retention Time":"1.026","Score":"64.51","KEGG ID":"C11597","MS1 Composite Spectrum":"(594.2106, 3435.05)(595.217, 1780.13)(596.2148, 4582.65)(597.2226, 1785.54)(598.2231, 1991.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 F N3 O9","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hallactone A","Annotations":"Hallactone A [ C19 H22 O6, overall=66.76, db=66.76, CAS ID=41787-72-8, KEGG ID=C09104, METLIN ID=67430 ]","CAS Number":"41787-72-8","ChEBI ID":"","Compound Name":"Hallactone A","Ionization mode":"-","Mass":"346.1404","Retention Time":"1.6126666","Score":"66.76","KEGG ID":"C09104","MS1 Composite Spectrum":"(345.1336, 3231.28)(346.1378, 1045.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hippeastrine","Annotations":"Hippeastrine [ C17 H17 N O5, overall=79.00, db=79.00, CAS ID=477-17-8, KEGG ID=C08528, METLIN ID=67045 ]","CAS Number":"477-17-8","ChEBI ID":"","Compound Name":"Hippeastrine","Ionization mode":"-","Mass":"361.1163","Retention Time":"1.099","Score":"79","KEGG ID":"C08528","MS1 Composite Spectrum":"(360.1091, 5065.49)(361.1112, 1224.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"His Lys His","Annotations":"His Lys His [ C18 H28 N8 O4, overall=44.16, db=44.16, METLIN ID=22932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Lys His","Ionization mode":"-","Mass":"466.2261","Retention Time":"1.3316666","Score":"44.16","KEGG ID":"","MS1 Composite Spectrum":"(465.2188, 1676.19)(466.2293, 765.3)(467.2184, 815.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N8 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Hypoxanthine","Annotations":"Hypoxanthine [ C5 H4 N4 O, overall=43.73, db=43.73, CAS ID=68-94-0, KEGG ID=C00262, METLIN ID=83, HMP ID=HMDB00157 ]","CAS Number":"68-94-0","ChEBI ID":"","Compound Name":"Hypoxanthine","Ionization mode":"-","Mass":"136.0386","Retention Time":"3.0043333","Score":"43.73","KEGG ID":"C00262","MS1 Composite Spectrum":"(135.0313, 4291.81)(136.0393, 1000.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O","Frequency":"3","HMP ID":"HMDB00157","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde -1.6016666","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=64.88, db=64.88, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ]","CAS Number":"487-89-8","ChEBI ID":"","Compound Name":"Indole-3-carboxaldehyde -1.6016666","Ionization mode":"-","Mass":"145.0527","Retention Time":"1.6016666","Score":"64.88","KEGG ID":"C08493","MS1 Composite Spectrum":"(144.0455, 5624.07)(145.049, 1294.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Inuline","Annotations":"Inuline [ C32 H46 N2 O8, overall=62.67, db=62.67, CAS ID=22413-78-1, KEGG ID=C08659, METLIN ID=67094 ]","CAS Number":"22413-78-1","ChEBI ID":"","Compound Name":"Inuline","Ionization mode":"-","Mass":"632.3328","Retention Time":"2.121","Score":"62.67","KEGG ID":"C08659","MS1 Composite Spectrum":"(631.3256, 1834.43)(632.3301, 940.73)(633.3244, 918.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H46 N2 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isatin","Annotations":"Isatin [ C8 H5 N O2, overall=80.33, db=80.33, CAS ID=91-56-5, KEGG ID=C11129, METLIN ID=68870 ]","CAS Number":"91-56-5","ChEBI ID":"","Compound Name":"Isatin","Ionization mode":"-","Mass":"147.0323","Retention Time":"2.0939999","Score":"80.33","KEGG ID":"C11129","MS1 Composite Spectrum":"(146.0252, 4462.92)(206.0461, 11914.75)(207.0489, 1938.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Isocaespitol","Annotations":"Isocaespitol [ C15 H25 Br2 Cl O2, overall=69.78, db=69.78, CAS ID=53915-39-2, KEGG ID=C17112, METLIN ID=71571 ]","CAS Number":"53915-39-2","ChEBI ID":"","Compound Name":"Isocaespitol","Ionization mode":"-","Mass":"475.9978","Retention Time":"1.4256667","Score":"69.78","KEGG ID":"C17112","MS1 Composite Spectrum":"(474.9905, 7989.18)(475.9928, 3360.84)(476.9878, 9807.78)(477.9895, 2674.88)(478.9847, 5372.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 Br2 Cl O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Lamioside","Annotations":"Lamioside [ C18 H28 O11, overall=62.34, db=62.34, KEGG ID=C11645, METLIN ID=41163 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lamioside","Ionization mode":"-","Mass":"240.0916","Retention Time":"0.9086667","Score":"62.34","KEGG ID":"C11645","MS1 Composite Spectrum":"(479.1767, 3705.11)(480.1789, 924.21)(481.1757, 749.12)(239.085, 2993.34)(240.0782, 1390.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Leucyl-leucine","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=71.43, db=71.43, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ]","CAS Number":"2883-36-5","ChEBI ID":"","Compound Name":"Leucyl-leucine","Ionization mode":"-","Mass":"244.1787","Retention Time":"5.6866665","Score":"71.43","KEGG ID":"C11332","MS1 Composite Spectrum":"(243.1714, 9221.35)(244.176, 2012.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene F4","Annotations":"Leukotriene F4 [ C28 H44 N2 O8 S, overall=64.91, db=64.91, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ]","CAS Number":"83851-42-7","ChEBI ID":"","Compound Name":"Leukotriene F4","Ionization mode":"-","Mass":"628.3021","Retention Time":"1.448","Score":"64.91","KEGG ID":"C06462","MS1 Composite Spectrum":"(627.2948, 14726.9)(628.2977, 5818.54)(629.2943, 6421.11)(630.2954, 1905.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N2 O8 S","Frequency":"3","HMP ID":"HMDB06465","LMP ID":"LMFA03020009"},{"Metabolite":"L-prolyl-L-glycine","Annotations":"L-prolyl-L-glycine [ C7 H12 N2 O3, overall=85.38, db=85.38, METLIN ID=62025, HMP ID=HMDB11178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-prolyl-L-glycine","Ionization mode":"-","Mass":"172.0848","Retention Time":"5.3700004","Score":"85.38","KEGG ID":"","MS1 Composite Spectrum":"(171.0778, 16245.81)(172.0811, 1699.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O3","Frequency":"3","HMP ID":"HMDB11178","LMP ID":""},{"Metabolite":"Luteolin 5,3'-dimethyl ether","Annotations":"Luteolin 5,3'-dimethyl ether [ C17 H14 O6, overall=60.33, db=60.33, Lipid ID=LMPK12110967, METLIN ID=49395 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Luteolin 5,3'-dimethyl ether","Ionization mode":"-","Mass":"314.0782","Retention Time":"2.167","Score":"60.33","KEGG ID":"","MS1 Composite Spectrum":"(313.0713, 2223.27)(359.0762, 2588.66)(360.0832, 709.44)(361.0864, 513.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 O6","Frequency":"3","HMP ID":"","LMP ID":"LMPK12110967"},{"Metabolite":"Makisterone A -1.456","Annotations":"Makisterone A [ C28 H46 O7, overall=53.44, db=53.44, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ]","CAS Number":"20137-14-8","ChEBI ID":"","Compound Name":"Makisterone A -1.456","Ionization mode":"-","Mass":"494.3234","Retention Time":"1.456","Score":"53.44","KEGG ID":"C16874","MS1 Composite Spectrum":"(493.315, 1984.94)(494.3197, 1257.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H46 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Mefloquine","Annotations":"Mefloquine [ C17 H16 F6 N2 O, overall=61.40, db=61.40, CAS ID=53230-10-7, KEGG ID=C07633, METLIN ID=1104 ]","CAS Number":"53230-10-7","ChEBI ID":"","Compound Name":"Mefloquine","Ionization mode":"-","Mass":"378.1157","Retention Time":"6.0563335","Score":"61.4","KEGG ID":"C07633","MS1 Composite Spectrum":"(377.1085, 10583.78)(378.1131, 2078.9)(379.1203, 2370.67)(380.1279, 528.17)(437.1295, 10572.89)(438.1339, 2191.82)(439.1368, 986.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F6 N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Methasulfocarb","Annotations":"Methasulfocarb [ C9 H11 N O4 S2, overall=37.12, db=37.12, CAS ID=66952-49-6, KEGG ID=C18746, METLIN ID=72520 ]","CAS Number":"66952-49-6","ChEBI ID":"","Compound Name":"Methasulfocarb","Ionization mode":"-","Mass":"261.0151","Retention Time":"2.2626667","Score":"37.12","KEGG ID":"C18746","MS1 Composite Spectrum":"(260.0074, 10325.63)(306.0129, 762.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O4 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Methylprednisolone succinate","Annotations":"Methylprednisolone succinate [ C26 H34 O8, overall=98.20, db=98.20, CAS ID=2921-57-5, KEGG ID=C07907, METLIN ID=1235 ]","CAS Number":"2921-57-5","ChEBI ID":"","Compound Name":"Methylprednisolone succinate","Ionization mode":"-","Mass":"474.2248","Retention Time":"1.4923334","Score":"98.2","KEGG ID":"C07907","MS1 Composite Spectrum":"(473.2176, 33716.73)(474.2208, 8963.5)(475.2232, 2066.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)","Annotations":"MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0) [ C21 H34 O4, overall=65.35, db=65.35, METLIN ID=62325, HMP ID=HMDB11541 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)","Ionization mode":"-","Mass":"350.2485","Retention Time":"0.81400007","Score":"65.35","KEGG ID":"","MS1 Composite Spectrum":"(349.2412, 6590.74)(350.2449, 1398.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O4","Frequency":"3","HMP ID":"HMDB11541","LMP ID":""},{"Metabolite":"MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr","Annotations":"MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr [ C32 H42 O3, overall=34.87, db=34.87, Lipid ID=LMST03020510, METLIN ID=42439 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr","Ionization mode":"-","Mass":"474.3097","Retention Time":"2.127","Score":"34.87","KEGG ID":"","MS1 Composite Spectrum":"(473.3037, 4385.2)(474.3069, 1240.52)(475.3011, 1433.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 O3","Frequency":"3","HMP ID":"","LMP ID":"LMST03020510"},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=42.19, db=42.19, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine","Ionization mode":"-","Mass":"240.1208","Retention Time":"3.268","Score":"42.19","KEGG ID":"C04138","MS1 Composite Spectrum":"(275.0896, 840.94)(239.1138, 1967.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Nonate -1.7033333","Annotations":"Nonate [ C9 H16 O4, overall=87.01, db=87.01, METLIN ID=62450, HMP ID=HMDB11717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nonate -1.7033333","Ionization mode":"-","Mass":"188.1049","Retention Time":"1.7033333","Score":"87.01","KEGG ID":"","MS1 Composite Spectrum":"(187.0977, 30146.73)(188.1008, 2757.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O4","Frequency":"3","HMP ID":"HMDB11717","LMP ID":""},{"Metabolite":"Norbormide","Annotations":"Norbormide [ C33 H25 N3 O3, overall=59.87, db=59.87, CAS ID=991-42-4, KEGG ID=C19139, METLIN ID=72880 ]","CAS Number":"991-42-4","ChEBI ID":"","Compound Name":"Norbormide","Ionization mode":"-","Mass":"511.1916","Retention Time":"1.3356667","Score":"59.87","KEGG ID":"C19139","MS1 Composite Spectrum":"(510.1852, 1702.2)(511.1886, 1029.1)(512.1795, 1359.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H25 N3 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Okanin","Annotations":"Okanin [ C15 H12 O6, overall=56.60, db=56.60, Lipid ID=LMPK12120181, KEGG ID=C08724, METLIN ID=51985 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Okanin","Ionization mode":"-","Mass":"288.0631","Retention Time":"2.1676667","Score":"56.6","KEGG ID":"C08724","MS1 Composite Spectrum":"(287.0558, 5540.99)(288.0703, 862.35)(289.055, 919.33)(333.06, 963.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 O6","Frequency":"3","HMP ID":"","LMP ID":"LMPK12120181"},{"Metabolite":"Oligomycin B","Annotations":"Oligomycin B [ C45 H72 O12, overall=55.45, db=55.45, CAS ID=11050-94-5, KEGG ID=C11312, METLIN ID=68982 ]","CAS Number":"11050-94-5","ChEBI ID":"","Compound Name":"Oligomycin B","Ionization mode":"-","Mass":"864.5289","Retention Time":"1.3390001","Score":"55.45","KEGG ID":"C11312","MS1 Composite Spectrum":"(863.5196, 1418.62)(864.5251, 753.59)(865.526, 872.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H72 O12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Orotidine -2.288","Annotations":"Orotidine [ C10 H12 N2 O8, overall=59.57, db=59.57, CAS ID=314-50-1, KEGG ID=C01103, METLIN ID=5754, HMP ID=HMDB00788 ]","CAS Number":"314-50-1","ChEBI ID":"","Compound Name":"Orotidine -2.288","Ionization mode":"-","Mass":"334.066","Retention Time":"2.288","Score":"59.57","KEGG ID":"C01103","MS1 Composite Spectrum":"(333.0587, 7118.83)(334.0624, 1083.71)(335.056, 2705.38)(336.0594, 268.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O8","Frequency":"3","HMP ID":"HMDB00788","LMP ID":""},{"Metabolite":"Otonecine","Annotations":"Otonecine [ C9 H15 N O3, overall=30.22, db=30.22, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ]","CAS Number":"6887-34-9","ChEBI ID":"","Compound Name":"Otonecine","Ionization mode":"-","Mass":"185.1056","Retention Time":"2.2643335","Score":"30.22","KEGG ID":"C10356","MS1 Composite Spectrum":"(184.0986, 3036.04)(185.1113, 739.6)(244.1184, 808.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Oxaloglutarate -2.0813334","Annotations":"Oxaloglutarate [ C7 H8 O7, overall=42.37, db=42.37, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxaloglutarate -2.0813334","Ionization mode":"-","Mass":"204.0279","Retention Time":"2.0813334","Score":"42.37","KEGG ID":"C05533","MS1 Composite Spectrum":"(238.9947, 597.76)(203.0208, 2266.82)(249.0293, 1256.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"PA(20:1(11Z)/0:0)","Annotations":"PA(20:1(11Z)/0:0) [ C23 H45 O7 P, overall=61.49, db=61.49, Lipid ID=LMGP10050026, METLIN ID=82345 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(20:1(11Z)/0:0)","Ionization mode":"-","Mass":"464.2932","Retention Time":"1.3436667","Score":"61.49","KEGG ID":"","MS1 Composite Spectrum":"(463.286, 3064.36)(464.2879, 1181.16)(465.2859, 2552.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H45 O7 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP10050026"},{"Metabolite":"Patulin -1.6636667","Annotations":"Patulin [ C7 H6 O4, overall=67.59, db=67.59, CAS ID=149-29-1, KEGG ID=C16748, METLIN ID=71308 ]","CAS Number":"149-29-1","ChEBI ID":"","Compound Name":"Patulin -1.6636667","Ionization mode":"-","Mass":"154.025","Retention Time":"1.6636667","Score":"67.59","KEGG ID":"C16748","MS1 Composite Spectrum":"(307.0474, 699.25)(188.9932, 1404.89)(153.0174, 3178.88)(154.0205, 321.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"p-Cresol sulfate -2.4483335","Annotations":"p-Cresol sulfate [ C7 H8 O3 S, overall=47.50, db=47.50, CAS ID=3233-58-7, KEGG ID=C06677, METLIN ID=62391, HMP ID=HMDB11635 ]","CAS Number":"3233-58-7","ChEBI ID":"","Compound Name":"p-Cresol sulfate -2.4483335","Ionization mode":"-","Mass":"218.023","Retention Time":"2.4483335","Score":"47.5","KEGG ID":"C06677","MS1 Composite Spectrum":"(217.0156, 4319.34)(218.0267, 1329.9)(219.0211, 1409.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O3 S","Frequency":"3","HMP ID":"HMDB11635","LMP ID":""},{"Metabolite":"Pendimethalin","Annotations":"Pendimethalin [ C13 H19 N3 O4, overall=51.48, db=51.48, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ]","CAS Number":"40487-42-1","ChEBI ID":"","Compound Name":"Pendimethalin","Ionization mode":"-","Mass":"281.1367","Retention Time":"2.11","Score":"51.48","KEGG ID":"C11019","MS1 Composite Spectrum":"(316.1026, 614.02)(280.1295, 2630.13)(281.1358, 1162.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H19 N3 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"PG(14:0/0:0)[U]","Annotations":"PG(14:0/0:0)[U] [ C20 H41 O9 P, overall=62.17, db=62.17, Lipid ID=LMGP04050001, METLIN ID=40873 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(14:0/0:0)[U]","Ionization mode":"-","Mass":"456.2481","Retention Time":"1.1826668","Score":"62.17","KEGG ID":"","MS1 Composite Spectrum":"(455.2405, 3595.75)(456.2443, 1334.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 O9 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04050001"},{"Metabolite":"PG(O-16:0/13:0)","Annotations":"PG(O-16:0/13:0) [ C35 H71 O9 P, overall=62.75, db=62.75, Lipid ID=LMGP04020002, METLIN ID=79813 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-16:0/13:0)","Ionization mode":"-","Mass":"712.4909","Retention Time":"1.3246666","Score":"62.75","KEGG ID":"","MS1 Composite Spectrum":"(711.4826, 3800.17)(712.4873, 1841.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H71 O9 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04020002"},{"Metabolite":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C44 H79 O9 P, overall=51.77, db=51.77, Lipid ID=LMGP04020085, METLIN ID=79896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"-","Mass":"842.5706","Retention Time":"1.7363333","Score":"51.77","KEGG ID":"","MS1 Composite Spectrum":"(841.5633, 2346.85)(842.5666, 1360.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H79 O9 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP04020085"},{"Metabolite":"PGD2-dihydroxypropanylamine -1.5306667","Annotations":"PGD2-dihydroxypropanylamine [ C23 H39 N O6, overall=73.10, db=73.10, Lipid ID=LMFA03010191, METLIN ID=74969 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGD2-dihydroxypropanylamine -1.5306667","Ionization mode":"-","Mass":"471.2831","Retention Time":"1.5306667","Score":"73.1","KEGG ID":"","MS1 Composite Spectrum":"(470.2758, 6090.9)(471.2787, 2070.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H39 N O6","Frequency":"3","HMP ID":"","LMP ID":"LMFA03010191"},{"Metabolite":"Phenmedipham","Annotations":"Phenmedipham [ C16 H16 N2 O4, overall=73.25, db=73.25, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ]","CAS Number":"13684-63-4","ChEBI ID":"","Compound Name":"Phenmedipham","Ionization mode":"-","Mass":"300.1106","Retention Time":"1.4573332","Score":"73.25","KEGG ID":"C18420","MS1 Composite Spectrum":"(299.1036, 6360.12)(300.1072, 1707.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N2 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl glucuronide -1.4233333","Annotations":"Phenyl glucuronide [ C12 H14 O7, overall=71.96, db=71.96, CAS ID=17685-05-1, METLIN ID=1825 ]","CAS Number":"17685-05-1","ChEBI ID":"","Compound Name":"Phenyl glucuronide -1.4233333","Ionization mode":"-","Mass":"270.0748","Retention Time":"1.4233333","Score":"71.96","KEGG ID":"","MS1 Composite Spectrum":"(269.0675, 3493.88)(270.0702, 727.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Physovenine","Annotations":"Physovenine [ C14 H18 N2 O3, overall=81.69, db=81.69, CAS ID=6091-05-0, KEGG ID=C09232, METLIN ID=67539 ]","CAS Number":"6091-05-0","ChEBI ID":"","Compound Name":"Physovenine","Ionization mode":"-","Mass":"322.1524","Retention Time":"2.2523334","Score":"81.69","KEGG ID":"C09232","MS1 Composite Spectrum":"(321.1456, 4970.13)(322.1485, 1110.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"PI(17:1(9Z)/0:0)","Annotations":"PI(17:1(9Z)/0:0) [ C26 H49 O12 P, overall=60.27, db=60.27, Lipid ID=LMGP06050032, METLIN ID=81197 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(17:1(9Z)/0:0)","Ionization mode":"-","Mass":"630.3035","Retention Time":"1.4703332","Score":"60.27","KEGG ID":"","MS1 Composite Spectrum":"(629.2963, 4645.88)(630.3002, 2244.89)(631.2893, 2132.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H49 O12 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP06050032"},{"Metabolite":"Picolinic acid","Annotations":"Picolinic acid [ C6 H5 N O2, overall=80.69, db=80.69, 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":"123.0321","Retention Time":"4.067","Score":"80.69","KEGG ID":"C10164","MS1 Composite Spectrum":"(122.0248, 7590.22)(123.0274, 878.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"p-Phenetidine -2.8149998","Annotations":"p-Phenetidine [ C8 H11 N O, overall=47.11, db=47.11, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine -2.8149998","Ionization mode":"-","Mass":"137.084","Retention Time":"2.8149998","Score":"47.11","KEGG ID":"","MS1 Composite Spectrum":"(319.1646, 828.35)(136.0765, 2967.71)(182.0823, 2651.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Prasterone sulfate -0.908","Annotations":"Prasterone sulfate [ C19 H28 O5 S, overall=71.69, db=71.69, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ]","CAS Number":"78590-17-7","ChEBI ID":"","Compound Name":"Prasterone sulfate -0.908","Ionization mode":"-","Mass":"428.187","Retention Time":"0.908","Score":"71.69","KEGG ID":"C04555","MS1 Composite Spectrum":"(427.1798, 5302.61)(428.1823, 1275.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O5 S","Frequency":"3","HMP ID":"HMDB01032","LMP ID":""},{"Metabolite":"Precorrin 1 -6.5553336","Annotations":"Precorrin 1 [ C41 H46 N4 O16, overall=87.95, db=87.95, KEGG ID=C15527, METLIN ID=70955 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Precorrin 1 -6.5553336","Ionization mode":"-","Mass":"850.2924","Retention Time":"6.5553336","Score":"87.95","KEGG ID":"C15527","MS1 Composite Spectrum":"(885.2593, 846.55)(849.2853, 3847.75)(850.2879, 1518.31)(851.2902, 685.91)(895.2907, 3224.25)(896.2933, 1336.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H46 N4 O16","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Premithramycin A2'","Annotations":"Premithramycin A2' [ C33 H38 O15, overall=67.18, db=67.18, CAS ID=, KEGG ID=C12385, METLIN ID=63781 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Premithramycin A2'","Ionization mode":"-","Mass":"734.2449","Retention Time":"6.0570006","Score":"67.18","KEGG ID":"C12385","MS1 Composite Spectrum":"(733.2376, 6002.89)(734.2418, 1607.46)(735.2475, 813.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 O15","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Proacacipetalin","Annotations":"Proacacipetalin [ C11 H17 N O6, overall=49.32, db=49.32, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ]","CAS Number":"66871-89-4","ChEBI ID":"","Compound Name":"Proacacipetalin","Ionization mode":"-","Mass":"305.1112","Retention Time":"1.524","Score":"49.32","KEGG ID":"C08338","MS1 Composite Spectrum":"(304.1039, 3240.0)(305.1034, 1112.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Promacyl","Annotations":"Promacyl [ C16 H23 N O3, overall=86.50, db=86.50, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ]","CAS Number":"34264-24-9","ChEBI ID":"","Compound Name":"Promacyl","Ionization mode":"-","Mass":"277.1677","Retention Time":"1.2556667","Score":"86.5","KEGG ID":"C18955","MS1 Composite Spectrum":"(276.1605, 7622.11)(277.1637, 1349.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Propoxur","Annotations":"Propoxur [ C11 H15 N O3, overall=62.80, db=62.80, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ]","CAS Number":"114-26-1","ChEBI ID":"","Compound Name":"Propoxur","Ionization mode":"-","Mass":"209.1049","Retention Time":"1.0743333","Score":"62.8","KEGG ID":"C14334","MS1 Composite Spectrum":"(417.2013, 1168.28)(208.0976, 7243.5)(209.0993, 1716.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Proscillaridin A -0.99600005","Annotations":"Proscillaridin A [ C30 H42 O8, overall=68.68, db=68.68, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Proscillaridin A -0.99600005","Ionization mode":"-","Mass":"530.2903","Retention Time":"0.99600005","Score":"68.68","KEGG ID":"C12816","MS1 Composite Spectrum":"(529.283, 2314.39)(530.2858, 769.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O8","Frequency":"3","HMP ID":"","LMP ID":"LMST01130008"},{"Metabolite":"Protionamide","Annotations":"Protionamide [ C9 H12 N2 S, overall=45.63, db=45.63, CAS ID=14222-60-7, KEGG ID=C12595, METLIN ID=2179 ]","CAS Number":"14222-60-7","ChEBI ID":"","Compound Name":"Protionamide","Ionization mode":"-","Mass":"226.0762","Retention Time":"1.0496668","Score":"45.63","KEGG ID":"C12595","MS1 Composite Spectrum":"(451.1456, 1850.96)(225.0697, 2589.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Annotations":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C50 H74 N O10 P, overall=56.05, db=56.05, Lipid ID=LMGP01030017, METLIN ID=76478 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))","Ionization mode":"-","Mass":"879.5075","Retention Time":"1.3413334","Score":"56.05","KEGG ID":"","MS1 Composite Spectrum":"(878.5002, 2536.55)(879.5019, 1899.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H74 N O10 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP01030017"},{"Metabolite":"PS(O-18:0/17:0)","Annotations":"PS(O-18:0/17:0) [ C41 H82 N O9 P, overall=62.13, db=62.13, Lipid ID=LMGP03020024, METLIN ID=78671 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(O-18:0/17:0)","Ionization mode":"-","Mass":"809.5798","Retention Time":"1.1086667","Score":"62.13","KEGG ID":"","MS1 Composite Spectrum":"(808.5725, 2705.32)(809.5749, 1426.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H82 N O9 P","Frequency":"3","HMP ID":"","LMP ID":"LMGP03020024"},{"Metabolite":"Quetiapine","Annotations":"Quetiapine [ C21 H25 N3 O2 S, overall=76.59, db=76.59, CAS ID=111974-69-7, KEGG ID=C07397, METLIN ID=58287, HMP ID=HMDB05021 ]","CAS Number":"111974-69-7","ChEBI ID":"","Compound Name":"Quetiapine","Ionization mode":"-","Mass":"383.1689","Retention Time":"1.8556666","Score":"76.59","KEGG ID":"C07397","MS1 Composite Spectrum":"(382.1616, 7250.69)(383.1675, 1884.94)(384.1612, 667.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H25 N3 O2 S","Frequency":"3","HMP ID":"HMDB05021","LMP ID":""},{"Metabolite":"Scutellarein 4'-methyl ether -2.158","Annotations":"Scutellarein 4'-methyl ether [ C16 H12 O6, overall=30.03, db=30.03, Lipid ID=LMPK12111162, METLIN ID=49587 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Scutellarein 4'-methyl ether -2.158","Ionization mode":"-","Mass":"300.0609","Retention Time":"2.158","Score":"30.03","KEGG ID":"","MS1 Composite Spectrum":"(299.0567, 2551.9)(300.0689, 863.18)(301.0664, 649.99)(359.0748, 3629.73)(360.0794, 817.98)(361.0737, 1295.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 O6","Frequency":"3","HMP ID":"","LMP ID":"LMPK12111162"},{"Metabolite":"Secogalioside","Annotations":"Secogalioside [ C17 H24 O12, overall=82.05, db=82.05, CAS ID=61774-57-0, KEGG ID=C11674, METLIN ID=69151 ]","CAS Number":"61774-57-0","ChEBI ID":"","Compound Name":"Secogalioside","Ionization mode":"-","Mass":"466.1323","Retention Time":"0.9376667","Score":"82.05","KEGG ID":"C11674","MS1 Composite Spectrum":"(465.125, 18103.55)(466.1281, 4546.9)(467.1268, 2373.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O12","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH -2.1706667","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=62.93, db=62.93, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -2.1706667","Ionization mode":"-","Mass":"360.0818","Retention Time":"2.1706667","Score":"62.93","KEGG ID":"","MS1 Composite Spectrum":"(359.0745, 4417.95)(360.0767, 900.11)(361.0722, 974.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH -3.3636665","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=62.30, db=62.30, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -3.3636665","Ionization mode":"-","Mass":"360.0819","Retention Time":"3.3636665","Score":"62.3","KEGG ID":"","MS1 Composite Spectrum":"(359.075, 3789.92)(360.0775, 809.12)(361.0735, 1415.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Shihunine -3.577","Annotations":"Shihunine [ C12 H13 N O2, overall=80.37, db=80.37, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ]","CAS Number":"12/3/4031","ChEBI ID":"","Compound Name":"Shihunine -3.577","Ionization mode":"-","Mass":"249.1002","Retention Time":"3.577","Score":"80.37","KEGG ID":"C10615","MS1 Composite Spectrum":"(248.0925, 7689.57)(249.0964, 1485.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"SN38 glucuronide","Annotations":"SN38 glucuronide [ C28 H28 N2 O11, overall=29.39, db=29.39, KEGG ID=C11376, METLIN ID=69024 ]","CAS Number":"","ChEBI ID":"","Compound Name":"SN38 glucuronide","Ionization mode":"-","Mass":"568.1734","Retention Time":"1.1073333","Score":"29.39","KEGG ID":"C11376","MS1 Composite Spectrum":"(567.1667, 1709.84)(568.1703, 818.49)(569.1663, 591.08)(613.173, 2044.25)(614.1699, 740.18)(615.183, 758.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H28 N2 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Steryl sulfate -1.1473333","Annotations":"Steryl sulfate [ C17 H28 O4 S, overall=65.52, db=65.52, KEGG ID=C02195, METLIN ID=65725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Steryl sulfate -1.1473333","Ionization mode":"-","Mass":"388.1912","Retention Time":"1.1473333","Score":"65.52","KEGG ID":"C02195","MS1 Composite Spectrum":"(387.1842, 4072.16)(388.1871, 1214.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 O4 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Stigmatellin A","Annotations":"Stigmatellin A [ C30 H42 O7, overall=49.43, db=49.43, CAS ID=91682-96-1, KEGG ID=C12148, METLIN ID=69323 ]","CAS Number":"91682-96-1","ChEBI ID":"","Compound Name":"Stigmatellin A","Ionization mode":"-","Mass":"514.2952","Retention Time":"1.0146667","Score":"49.43","KEGG ID":"C12148","MS1 Composite Spectrum":"(513.2882, 2975.7)(514.2938, 1278.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfacetamide","Annotations":"Sulfacetamide [ C8 H10 N2 O3 S, overall=66.99, db=66.99, CAS ID=144-80-9, KEGG ID=C08051, METLIN ID=2527 ]","CAS Number":"144-80-9","ChEBI ID":"","Compound Name":"Sulfacetamide","Ionization mode":"-","Mass":"260.0477","Retention Time":"2.764","Score":"66.99","KEGG ID":"C08051","MS1 Composite Spectrum":"(259.04, 3540.31)(260.0428, 984.11)(261.0395, 1180.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfacetamide -2.8153334","Annotations":"Sulfacetamide [ C8 H10 N2 O3 S, overall=64.01, db=64.01, CAS ID=144-80-9, KEGG ID=C08051, METLIN ID=2527 ]","CAS Number":"144-80-9","ChEBI ID":"","Compound Name":"Sulfacetamide -2.8153334","Ionization mode":"-","Mass":"260.0475","Retention Time":"2.8153334","Score":"64.01","KEGG ID":"C08051","MS1 Composite Spectrum":"(259.0401, 2744.66)(260.0443, 878.49)(261.0385, 1466.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O3 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfamerazine","Annotations":"Sulfamerazine [ C11 H12 N4 O2 S, overall=25.84, db=25.84, CAS ID=127-79-7, METLIN ID=44260 ]","CAS Number":"127-79-7","ChEBI ID":"","Compound Name":"Sulfamerazine","Ionization mode":"-","Mass":"264.0652","Retention Time":"2.8233335","Score":"25.84","KEGG ID":"","MS1 Composite Spectrum":"(263.0581, 1986.96)(309.0628, 1855.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tartrazine","Annotations":"Tartrazine [ C16 H12 N4 O9 S2, overall=47.95, db=47.95, CAS ID=1934-21-0, KEGG ID=C07574, METLIN ID=66687 ]","CAS Number":"1934-21-0","ChEBI ID":"","Compound Name":"Tartrazine","Ionization mode":"-","Mass":"514.008","Retention Time":"1.427","Score":"47.95","KEGG ID":"C07574","MS1 Composite Spectrum":"(513.0008, 3548.15)(514.013, 1602.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 N4 O9 S2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thioacetate","Annotations":"Thioacetate [ C2 H4 O S, overall=65.07, db=65.07, CAS ID=507-09-5, KEGG ID=C01857, METLIN ID=65663 ]","CAS Number":"507-09-5","ChEBI ID":"","Compound Name":"Thioacetate","Ionization mode":"-","Mass":"75.9981","Retention Time":"1.0303334","Score":"65.07","KEGG ID":"C01857","MS1 Composite Spectrum":"(74.9908, 14036.01)(75.9908, 1144.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 O S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -2.8123333","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=76.03, db=76.03, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -2.8123333","Ionization mode":"-","Mass":"226.0149","Retention Time":"2.8123333","Score":"76.03","KEGG ID":"C14873","MS1 Composite Spectrum":"(225.0076, 11637.16)(226.0109, 949.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Todralazine","Annotations":"Todralazine [ C11 H12 N4 O2, overall=67.80, db=67.80, CAS ID=14679-73-3, METLIN ID=43492 ]","CAS Number":"14679-73-3","ChEBI ID":"","Compound Name":"Todralazine","Ionization mode":"-","Mass":"232.0949","Retention Time":"6.0606666","Score":"67.8","KEGG ID":"","MS1 Composite Spectrum":"(231.0876, 5053.64)(232.0897, 1080.46)(277.0922, 1138.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Toxoflavine","Annotations":"Toxoflavine [ C7 H7 N5 O2, overall=76.19, db=76.19, CAS ID=84-82-2, KEGG ID=C16789, METLIN ID=71343 ]","CAS Number":"84-82-2","ChEBI ID":"","Compound Name":"Toxoflavine","Ionization mode":"-","Mass":"193.0601","Retention Time":"2.4176667","Score":"76.19","KEGG ID":"C16789","MS1 Composite Spectrum":"(431.1155, 773.81)(192.053, 8784.32)(193.0556, 1153.02)(194.0533, 800.59)(252.0783, 1063.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N5 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -2.397","Annotations":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane [ C22 H28 Cl2 N2, overall=63.03, db=63.03, METLIN ID=6027, HMP ID=HMDB01133 ]","CAS Number":"","ChEBI ID":"","Compound Name":"trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -2.397","Ionization mode":"-","Mass":"390.166","Retention Time":"2.397","Score":"63.03","KEGG ID":"","MS1 Composite Spectrum":"(389.1587, 6102.67)(390.16, 1410.57)(391.1555, 2830.12)(392.154, 313.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 Cl2 N2","Frequency":"3","HMP ID":"HMDB01133","LMP ID":""},{"Metabolite":"TRIBOA","Annotations":"TRIBOA [ C8 H7 N O5, overall=82.84, db=82.84, KEGG ID=C15771, METLIN ID=71098 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TRIBOA","Ionization mode":"-","Mass":"197.0324","Retention Time":"0.92","Score":"82.84","KEGG ID":"C15771","MS1 Composite Spectrum":"(196.0252, 41837.47)(197.0286, 5403.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Val Ala","Annotations":"Trp Val Ala [ C19 H26 N4 O4, overall=69.60, db=69.60, METLIN ID=23102 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Val Ala","Ionization mode":"-","Mass":"374.1933","Retention Time":"1.5923333","Score":"69.6","KEGG ID":"","MS1 Composite Spectrum":"(373.186, 4006.87)(374.1881, 981.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N4 O4","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Trp-HoPhe-OH","Annotations":"Trp-HoPhe-OH [ C27 H25 N3 O6, overall=69.80, db=69.80, METLIN ID=65352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp-HoPhe-OH","Ionization mode":"-","Mass":"547.1948","Retention Time":"3.4689999","Score":"69.8","KEGG ID":"","MS1 Composite Spectrum":"(546.1869, 3526.2)(547.1901, 1337.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H25 N3 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"TXB2","Annotations":"TXB2 [ C20 H34 O6, overall=66.21, db=66.21, Lipid ID=LMFA03030002, CAS ID=54397-85-2, KEGG ID=C05963, METLIN ID=422, HMP ID=HMDB03252 ]","CAS Number":"54397-85-2","ChEBI ID":"","Compound Name":"TXB2","Ionization mode":"-","Mass":"370.2332","Retention Time":"1.3716666","Score":"66.21","KEGG ID":"C05963","MS1 Composite Spectrum":"(739.4588, 1012.94)(740.4604, 805.8)(369.2276, 2270.85)(370.2304, 762.87)(415.2324, 833.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 O6","Frequency":"3","HMP ID":"HMDB03252","LMP ID":"LMFA03030002"},{"Metabolite":"Tyr Tyr Trp","Annotations":"Tyr Tyr Trp [ C29 H30 N4 O6, overall=64.83, db=64.83, METLIN ID=18778 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Trp","Ionization mode":"-","Mass":"576.2235","Retention Time":"1.0716667","Score":"64.83","KEGG ID":"","MS1 Composite Spectrum":"(575.2163, 3061.73)(576.2174, 1308.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O6","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Tyr","Annotations":"Tyr Tyr Tyr [ C27 H29 N3 O7, overall=60.96, db=60.96, METLIN ID=16919 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Tyr","Ionization mode":"-","Mass":"567.2245","Retention Time":"1.1079999","Score":"60.96","KEGG ID":"","MS1 Composite Spectrum":"(566.2172, 2459.56)(567.2215, 1408.75)(568.209, 822.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 N3 O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Uracil mustard","Annotations":"Uracil mustard [ C8 H11 Cl2 N3 O2, overall=50.44, db=50.44, CAS ID=66-75-1, KEGG ID=C11686, METLIN ID=69154 ]","CAS Number":"66-75-1","ChEBI ID":"","Compound Name":"Uracil mustard","Ionization mode":"-","Mass":"311.0435","Retention Time":"1.1673334","Score":"50.44","KEGG ID":"C11686","MS1 Composite Spectrum":"(310.0362, 3289.98)(311.0427, 1160.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 Cl2 N3 O2","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"URB447","Annotations":"URB447 [ C25 H21 Cl N2 O, overall=47.82, db=47.82, CAS ID=1132922-57-6, METLIN ID=45509 ]","CAS Number":"1132922-57-6","ChEBI ID":"","Compound Name":"URB447","Ionization mode":"-","Mass":"446.138","Retention Time":"6.0559998","Score":"47.82","KEGG ID":"","MS1 Composite Spectrum":"(445.1308, 2606.43)(446.1385, 721.28)(447.1172, 871.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H21 Cl N2 O","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Val Val","Annotations":"Val Val [ C10 H20 N2 O3, overall=80.27, db=80.27, METLIN ID=23988 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Val","Ionization mode":"-","Mass":"216.1475","Retention Time":"6.19","Score":"80.27","KEGG ID":"","MS1 Composite Spectrum":"(215.1402, 6536.65)(216.1434, 1112.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O3","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Valerosidatum -1.8356667","Annotations":"Valerosidatum [ C21 H34 O11, overall=53.10, db=53.10, KEGG ID=C17068, METLIN ID=71536 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valerosidatum -1.8356667","Ionization mode":"-","Mass":"508.2139","Retention Time":"1.8356667","Score":"53.1","KEGG ID":"C17068","MS1 Composite Spectrum":"(507.2066, 2578.72)(508.2134, 1364.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O11","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Verteporfin","Annotations":"Verteporfin [ C41 H42 N4 O8, overall=55.39, db=55.39, CAS ID=, METLIN ID=43369 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Verteporfin","Ionization mode":"-","Mass":"778.3268","Retention Time":"1.0966667","Score":"55.39","KEGG ID":"","MS1 Composite Spectrum":"(777.3195, 15110.34)(778.323, 5894.28)(779.3221, 3340.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H42 N4 O8","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Xanthosine -2.0793333","Annotations":"Xanthosine [ C10 H12 N4 O6, overall=65.90, db=65.90, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ]","CAS Number":"146-80-5","ChEBI ID":"","Compound Name":"Xanthosine -2.0793333","Ionization mode":"-","Mass":"284.0767","Retention Time":"2.0793333","Score":"65.9","KEGG ID":"C01762","MS1 Composite Spectrum":"(283.0695, 2438.5)(284.0724, 931.94)(285.0707, 1377.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O6","Frequency":"3","HMP ID":"HMDB00299","LMP ID":""},{"Metabolite":"Zinnolide","Annotations":"Zinnolide [ C15 H18 O5, overall=71.45, db=71.45, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ]","CAS Number":"99257-12-2","ChEBI ID":"","Compound Name":"Zinnolide","Ionization mode":"-","Mass":"324.1207","Retention Time":"1.441","Score":"71.45","KEGG ID":"C09983","MS1 Composite Spectrum":"(323.1134, 4968.77)(324.1154, 1252.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O5","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"Zygadenine -1.791","Annotations":"Zygadenine [ C27 H43 N O7, overall=63.17, db=63.17, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ]","CAS Number":"545-45-9","ChEBI ID":"","Compound Name":"Zygadenine -1.791","Ionization mode":"-","Mass":"493.3015","Retention Time":"1.791","Score":"63.17","KEGG ID":"C10831","MS1 Composite Spectrum":"(492.2942, 4343.65)(493.2984, 1593.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O7","Frequency":"3","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Illudin M","Annotations":"(-)-Illudin M [ C15 H20 O3, overall=50.04, db=50.04, KEGG ID=C09687, METLIN ID=53504 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Illudin M","Ionization mode":"-","Mass":"294.1458","Retention Time":"1.2605","Score":"50.04","KEGG ID":"C09687","MS1 Composite Spectrum":"(293.1386, 4382.36)(294.1427, 1339.13)(295.1361, 941.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-menthyl beta-D-glucoside","Annotations":"(-)-menthyl beta-D-glucoside [ C16 H30 O6, overall=85.21, db=85.21, KEGG ID=C03962, METLIN ID=53320 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-menthyl beta-D-glucoside","Ionization mode":"-","Mass":"318.2043","Retention Time":"1.4995","Score":"85.21","KEGG ID":"C03962","MS1 Composite Spectrum":"(317.1971, 5928.75)(318.2, 1027.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Salvisyriacolide","Annotations":"(-)-Salvisyriacolide [ C25 H40 O6, overall=75.44, db=75.44, METLIN ID=53744 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Salvisyriacolide","Ionization mode":"-","Mass":"436.2824","Retention Time":"3.258","Score":"75.44","KEGG ID":"","MS1 Composite Spectrum":"(435.2751, 6080.65)(436.2785, 2040.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Columbianetin","Annotations":"(+)-Columbianetin [ C14 H14 O4, overall=68.47, db=68.47, CAS ID=3804-70-4, KEGG ID=C19707, METLIN ID=73310 ]","CAS Number":"3804-70-4","ChEBI ID":"","Compound Name":"(+)-Columbianetin","Ionization mode":"-","Mass":"246.0914","Retention Time":"2.3865","Score":"68.47","KEGG ID":"C19707","MS1 Composite Spectrum":"(245.0842, 10119.24)(246.0877, 1356.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol -1.3475","Annotations":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=82.75, db=82.75, KEGG ID=C04166, METLIN ID=66125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-6-Hydroxy-3-oxo-alpha-ionol -1.3475","Ionization mode":"-","Mass":"270.1465","Retention Time":"1.3475","Score":"82.75","KEGG ID":"C04166","MS1 Composite Spectrum":"(269.1393, 7392.24)(270.1441, 1274.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III acid diol","Annotations":"(10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=75.68, db=75.68, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III acid diol","Ionization mode":"-","Mass":"316.1884","Retention Time":"1.3355","Score":"75.68","KEGG ID":"C16506","MS1 Composite Spectrum":"(315.1811, 3596.18)(316.1838, 874.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.379","Annotations":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=75.32, db=75.32, KEGG ID=C19831, METLIN ID=73385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.379","Ionization mode":"-","Mass":"201.064","Retention Time":"1.379","Score":"75.32","KEGG ID":"C19831","MS1 Composite Spectrum":"(200.0567, 6658.66)(201.0597, 1077.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6935","Annotations":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.28, db=99.28, METLIN ID=42694 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6935","Ionization mode":"-","Mass":"408.2871","Retention Time":"1.6935","Score":"99.28","KEGG ID":"","MS1 Composite Spectrum":"(815.5677, 15665.53)(816.5708, 7562.45)(817.5738, 2318.08)(443.2562, 31076.81)(444.2596, 8210.52)(445.2548, 10898.12)(446.2565, 3003.84)(407.2798, 215108.17)(408.2831, 57184.75)(409.2861, 10023.66)(410.2884, 1329.27)(453.2849, 13325.04)(454.2887, 4082.07)(455.2888, 1136.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-(Homo)3-citrate","Annotations":"(R)-(Homo)3-citrate [ C9 H14 O7, overall=45.40, db=45.40, KEGG ID=C16598, METLIN ID=71255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-(Homo)3-citrate","Ionization mode":"-","Mass":"234.0742","Retention Time":"1.065","Score":"45.4","KEGG ID":"C16598","MS1 Composite Spectrum":"(467.1402, 1499.12)(233.0674, 1664.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate -1.256","Annotations":"(R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=97.60, db=97.60, KEGG ID=C19675, METLIN ID=73285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-2,3-Dihydroxypropane-1-sulfonate -1.256","Ionization mode":"-","Mass":"216.0305","Retention Time":"1.256","Score":"97.6","KEGG ID":"C19675","MS1 Composite Spectrum":"(215.0232, 16263.48)(216.0251, 1119.67)(217.0223, 1241.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-Malate","Annotations":"(R)-Malate [ C4 H6 O5, overall=2.41, db=2.41, CAS ID=636-61-3, KEGG ID=C00497, METLIN ID=63263 ]","CAS Number":"636-61-3","ChEBI ID":"","Compound Name":"(R)-Malate","Ionization mode":"-","Mass":"134.0237","Retention Time":"2.277","Score":"2.41","KEGG ID":"C00497","MS1 Composite Spectrum":"(133.0161, 1135.71)(303.0172, 2105.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(ѩ-Goniothalesdiol -1.344","Annotations":"(ѩ-Goniothalesdiol [ C14 H18 O5, overall=85.51, db=85.51, CAS ID=204975-45-1, METLIN ID=44860 ]","CAS Number":"204975-45-1","ChEBI ID":"","Compound Name":"(ѩ-Goniothalesdiol -1.344","Ionization mode":"-","Mass":"266.1149","Retention Time":"1.344","Score":"85.51","KEGG ID":"","MS1 Composite Spectrum":"(265.1077, 5552.24)(266.1109, 848.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid -2.688","Annotations":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid [ C19 H26 O8, overall=47.36, db=47.36, CAS ID=115075-59-7, KEGG ID=C03033, METLIN ID=61662, HMP ID=HMDB10343 ]","CAS Number":"115075-59-7","ChEBI ID":"","Compound Name":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid -2.688","Ionization mode":"-","Mass":"382.1619","Retention Time":"2.688","Score":"47.36","KEGG ID":"C03033","MS1 Composite Spectrum":"(417.1305, 1464.31)(418.1356, 702.46)(381.1558, 1583.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O8","Frequency":"2","HMP ID":"HMDB10343","LMP ID":""},{"Metabolite":"1,2-Dihexanoyl-sn-glycerol -1.6905","Annotations":"1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=84.81, db=84.81, CAS ID=30403-47-5, METLIN ID=45140 ]","CAS Number":"30403-47-5","ChEBI ID":"","Compound Name":"1,2-Dihexanoyl-sn-glycerol -1.6905","Ionization mode":"-","Mass":"288.1933","Retention Time":"1.6905","Score":"84.81","KEGG ID":"","MS1 Composite Spectrum":"(287.1864, 5415.03)(288.1896, 1008.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate -1.6905","Annotations":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate [ C5 H10 O5 S, overall=98.34, db=98.34, CAS ID=30031-63-1, METLIN ID=749 ]","CAS Number":"30031-63-1","ChEBI ID":"","Compound Name":"1,2-Epoxy-3,4-butanediol 4-methanesulfonate -1.6905","Ionization mode":"-","Mass":"228.0304","Retention Time":"1.6905","Score":"98.34","KEGG ID":"","MS1 Composite Spectrum":"(455.0563, 512.38)(227.0232, 30958.58)(228.0271, 2507.35)(229.0225, 1783.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=80.13, db=80.13, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene","Ionization mode":"-","Mass":"214.0843","Retention Time":"1.787","Score":"80.13","KEGG ID":"","MS1 Composite Spectrum":"(213.0771, 10922.39)(214.0804, 1751.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Dideacetylkhivorin","Annotations":"1,3-Dideacetylkhivorin [ C28 H38 O8, overall=85.22, db=85.22, CAS ID=, METLIN ID=44045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,3-Dideacetylkhivorin","Ionization mode":"-","Mass":"502.2538","Retention Time":"1.9005","Score":"85.22","KEGG ID":"","MS1 Composite Spectrum":"(537.2231, 3239.41)(538.2285, 1092.76)(539.224, 1163.04)(501.2465, 10979.41)(502.25, 3542.27)(503.254, 807.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Dideacetylkhivorin -2.5254998","Annotations":"1,3-Dideacetylkhivorin [ C28 H38 O8, overall=79.89, db=79.89, CAS ID=, METLIN ID=44045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,3-Dideacetylkhivorin -2.5254998","Ionization mode":"-","Mass":"502.2535","Retention Time":"2.5254998","Score":"79.89","KEGG ID":"","MS1 Composite Spectrum":"(537.2228, 7002.59)(538.226, 1997.59)(501.2463, 15637.73)(502.2499, 3986.13)(503.2529, 912.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Dideacetylkhivorin -3.255","Annotations":"1,3-Dideacetylkhivorin [ C28 H38 O8, overall=84.82, db=84.82, CAS ID=, METLIN ID=44045 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,3-Dideacetylkhivorin -3.255","Ionization mode":"-","Mass":"502.2537","Retention Time":"3.255","Score":"84.82","KEGG ID":"","MS1 Composite Spectrum":"(1003.5006, 962.09)(537.2232, 6365.91)(538.2268, 1885.66)(539.2223, 2514.85)(540.2271, 387.08)(501.2464, 22058.11)(502.2499, 6704.26)(503.2534, 1268.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H38 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Diphenyltetramethyldisiloxane","Annotations":"1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=44.56, db=44.56, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ]","CAS Number":"56-33-7","ChEBI ID":"","Compound Name":"1,3-Diphenyltetramethyldisiloxane","Ionization mode":"-","Mass":"332.1238","Retention Time":"2.4235","Score":"44.56","KEGG ID":"C14251","MS1 Composite Spectrum":"(331.1165, 18252.42)(332.1198, 3549.92)(333.1143, 7254.05)(334.1182, 1096.52)(335.1201, 166.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O Si2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,3-Diphenyltetramethyldisiloxane -2.121","Annotations":"1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=57.80, db=57.80, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ]","CAS Number":"56-33-7","ChEBI ID":"","Compound Name":"1,3-Diphenyltetramethyldisiloxane -2.121","Ionization mode":"-","Mass":"332.1247","Retention Time":"2.121","Score":"57.8","KEGG ID":"C14251","MS1 Composite Spectrum":"(331.1175, 3125.34)(332.1168, 942.24)(333.1136, 592.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O Si2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid","Annotations":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=56.10, db=56.10, KEGG ID=C15089, METLIN ID=70582 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid","Ionization mode":"-","Mass":"273.101","Retention Time":"2.388","Score":"56.1","KEGG ID":"C15089","MS1 Composite Spectrum":"(308.0657, 682.56)(272.0938, 2297.36)(273.0956, 1444.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol","Annotations":"1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol [ C29 H48 O4, overall=52.81, db=52.81, Lipid ID=LMST03020434, METLIN ID=42363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol","Ionization mode":"-","Mass":"506.3585","Retention Time":"1.1735001","Score":"52.81","KEGG ID":"","MS1 Composite Spectrum":"(505.3496, 2776.54)(506.3535, 998.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H48 O4","Frequency":"2","HMP ID":"","LMP ID":"LMST03020434"},{"Metabolite":"1002.5515@1.05","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1002.5515@1.05","Ionization mode":"-","Mass":"1002.5515","Retention Time":"1.05","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1001.5443, 3709.63)(1002.5479, 2036.91)(1003.5489, 1121.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1004.8364@5.717","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1004.8364@5.717","Ionization mode":"-","Mass":"1004.8364","Retention Time":"5.717","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1003.8309, 2458.04)(1004.811, 1721.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1006.5121@1.8355","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1006.5121@1.8355","Ionization mode":"-","Mass":"1006.5121","Retention Time":"1.8355","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1005.5048, 1823.45)(1006.5076, 1292.78)(1007.5073, 618.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"101.9814@5.804","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"101.9814@5.804","Ionization mode":"-","Mass":"101.9814","Retention Time":"5.804","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(248.9618, 3096.99)(100.9736, 3566.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1017.5872@1.0665","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1017.5872@1.0665","Ionization mode":"-","Mass":"1017.5872","Retention Time":"1.0665","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1016.5799, 3063.05)(1017.5826, 1967.12)(1018.5858, 1060.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1019.2298@1.0095","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1019.2298@1.0095","Ionization mode":"-","Mass":"1019.2298","Retention Time":"1.0095","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1018.2225, 2377.69)(1019.217, 1753.68)(1020.2181, 1081.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1020.4884@5.6965","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1020.4884@5.6965","Ionization mode":"-","Mass":"1020.4884","Retention Time":"5.6965","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1019.4825, 2342.67)(1065.4824, 1109.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1020.5082@1.8334999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1020.5082@1.8334999","Ionization mode":"-","Mass":"1020.5082","Retention Time":"1.8334999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1019.501, 2056.72)(1020.5047, 1597.34)(1021.5037, 683.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1026.258@1.01","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1026.258@1.01","Ionization mode":"-","Mass":"1026.258","Retention Time":"1.01","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1025.2507, 1715.16)(1026.254, 1543.66)(1027.2511, 1333.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"103.9738@2.2995","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"103.9738@2.2995","Ionization mode":"-","Mass":"103.9738","Retention Time":"2.2995","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(252.9459, 1990.64)(102.9664, 1169.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1032.985@0.953","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1032.985@0.953","Ionization mode":"-","Mass":"1032.985","Retention Time":"0.953","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1031.9777, 5941.88)(1032.9812, 1408.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1035.3899@1.0095","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1035.3899@1.0095","Ionization mode":"-","Mass":"1035.3899","Retention Time":"1.0095","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1034.3818, 1786.7)(1035.3842, 1405.35)(1094.4037, 839.45)(1080.3889, 3906.81)(1081.3882, 2742.69)(1082.3925, 1896.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"104.9199@2.1935","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"104.9199@2.1935","Ionization mode":"-","Mass":"104.9199","Retention Time":"2.1935","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(254.8395, 1147.29)(103.9131, 1088.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1043.1508@5.698","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1043.1508@5.698","Ionization mode":"-","Mass":"1043.1508","Retention Time":"5.698","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1042.1455, 2191.06)(1088.1428, 827.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1047.8115@5.7174997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1047.8115@5.7174997","Ionization mode":"-","Mass":"1047.8115","Retention Time":"5.7174997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1046.8112, 1633.68)(1047.802, 759.99)(1092.803, 792.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1053.026@2.2315001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1053.026@2.2315001","Ionization mode":"-","Mass":"1053.026","Retention Time":"2.2315001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1052.0188, 1309.43)(1053.0142, 637.3)(1054.0122, 760.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1091.2495@1.009","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1091.2495@1.009","Ionization mode":"-","Mass":"1091.2495","Retention Time":"1.009","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1090.2422, 1553.09)(1091.2393, 1835.16)(1092.2407, 1307.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1093.2457@1.0065","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1093.2457@1.0065","Ionization mode":"-","Mass":"1093.2457","Retention Time":"1.0065","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1092.2397, 2057.6)(1093.2374, 1525.83)(1094.2327, 916.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.3615","Annotations":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=83.02, db=83.02, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ]","CAS Number":"60410-89-1","ChEBI ID":"","Compound Name":"10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.3615","Ionization mode":"-","Mass":"320.1983","Retention Time":"1.3615","Score":"83.02","KEGG ID":"C09685","MS1 Composite Spectrum":"(319.191, 8217.63)(320.194, 1865.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-Desacetyltaxuyunnanin C -3.255","Annotations":"10-Desacetyltaxuyunnanin C [ C26 H38 O7, overall=72.18, db=72.18, KEGG ID=C15538, METLIN ID=70959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Desacetyltaxuyunnanin C -3.255","Ionization mode":"-","Mass":"462.2616","Retention Time":"3.255","Score":"72.18","KEGG ID":"C15538","MS1 Composite Spectrum":"(461.2541, 3302.98)(462.257, 1184.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-HODTA methyl ester","Annotations":"10-HODTA methyl ester [ C19 H30 O3, overall=65.97, db=65.97, METLIN ID=65404 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-HODTA methyl ester","Ionization mode":"-","Mass":"306.2183","Retention Time":"1.1064999","Score":"65.97","KEGG ID":"","MS1 Composite Spectrum":"(305.211, 4333.33)(306.2124, 1160.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"10-nitro,9Z,12Z-octadecadienoic acid","Annotations":"10-nitro,9Z,12Z-octadecadienoic acid [ C18 H31 N O4, overall=47.56, db=47.56, Lipid ID=LMFA01120001, METLIN ID=74885, HMP ID=HMDB05049 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-nitro,9Z,12Z-octadecadienoic acid","Ionization mode":"-","Mass":"325.224","Retention Time":"2.1950002","Score":"47.56","KEGG ID":"","MS1 Composite Spectrum":"(360.1904, 1110.43)(324.2179, 2040.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 N O4","Frequency":"2","HMP ID":"HMDB05049","LMP ID":"LMFA01120001"},{"Metabolite":"11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol","Annotations":"11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol [ C29 H44 O3, overall=68.80, db=68.80, Lipid ID=LMST03020394, METLIN ID=42325 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol","Ionization mode":"-","Mass":"440.3287","Retention Time":"1.042","Score":"68.8","KEGG ID":"","MS1 Composite Spectrum":"(439.3214, 2948.61)(440.3247, 1251.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O3","Frequency":"2","HMP ID":"","LMP ID":"LMST03020394"},{"Metabolite":"1120.2639@1.006","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1120.2639@1.006","Ionization mode":"-","Mass":"1120.2639","Retention Time":"1.006","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1119.2584, 2212.74)(1120.2546, 1583.84)(1165.258, 1476.47)(1166.2603, 1269.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1140.8127@5.714","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1140.8127@5.714","Ionization mode":"-","Mass":"1140.8127","Retention Time":"5.714","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1139.8055, 2743.15)(1140.793, 1196.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1164.2686@1.006","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1164.2686@1.006","Ionization mode":"-","Mass":"1164.2686","Retention Time":"1.006","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1163.2614, 2107.7)(1164.2598, 2014.09)(1165.2595, 2272.05)(1166.257, 1578.47)(1167.2583, 1066.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1164.452@7.611","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1164.452@7.611","Ionization mode":"-","Mass":"1164.452","Retention Time":"7.611","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1163.4447, 2280.37)(1164.4489, 1241.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1165.8143@5.6675","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1165.8143@5.6675","Ionization mode":"-","Mass":"1165.8143","Retention Time":"5.6675","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1200.7847, 7177.92)(1201.7855, 1926.18)(1202.7678, 1126.81)(1164.8041, 816.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1166.1501@5.689","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1166.1501@5.689","Ionization mode":"-","Mass":"1166.1501","Retention Time":"5.689","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1201.1207, 1807.49)(1165.1361, 805.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1191.9161@1.4265001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1191.9161@1.4265001","Ionization mode":"-","Mass":"1191.9161","Retention Time":"1.4265001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1190.9088, 1800.06)(1191.9135, 759.49)(1192.9062, 1141.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"11-beta-hydroxyandrosterone-3-glucuronide -2.4794998","Annotations":"11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=74.89, db=74.89, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-beta-hydroxyandrosterone-3-glucuronide -2.4794998","Ionization mode":"-","Mass":"482.251","Retention Time":"2.4794998","Score":"74.89","KEGG ID":"C03033","MS1 Composite Spectrum":"(517.2207, 1210.93)(481.2437, 9083.36)(482.2475, 2955.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O9","Frequency":"2","HMP ID":"HMDB10351","LMP ID":""},{"Metabolite":"11-beta-hydroxyandrosterone-3-glucuronide -2.8804998","Annotations":"11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=75.80, db=75.80, Lipid ID=LMST05010030, METLIN ID=57948 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-beta-hydroxyandrosterone-3-glucuronide -2.8804998","Ionization mode":"-","Mass":"482.2507","Retention Time":"2.8804998","Score":"75.8","KEGG ID":"","MS1 Composite Spectrum":"(481.2435, 2182.77)(482.2458, 636.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O9","Frequency":"2","HMP ID":"","LMP ID":"LMST05010030"},{"Metabolite":"11-Deoxocucurbitacin I","Annotations":"11-Deoxocucurbitacin I [ C30 H44 O6, overall=58.34, db=58.34, CAS ID=98941-76-5, KEGG ID=C08807, METLIN ID=67210 ]","CAS Number":"98941-76-5","ChEBI ID":"","Compound Name":"11-Deoxocucurbitacin I","Ionization mode":"-","Mass":"546.32","Retention Time":"5.9895","Score":"58.34","KEGG ID":"C08807","MS1 Composite Spectrum":"(545.3127, 2656.26)(546.3163, 1161.8)(547.3275, 701.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1206.4587@5.6895","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1206.4587@5.6895","Ionization mode":"-","Mass":"1206.4587","Retention Time":"5.6895","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1205.4572, 1856.07)(1206.461, 600.24)(1251.4484, 1072.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1229.1259@5.6895","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1229.1259@5.6895","Ionization mode":"-","Mass":"1229.1259","Retention Time":"5.6895","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1228.1185, 1806.9)(1229.1215, 678.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1251.7805@5.691","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1251.7805@5.691","Ionization mode":"-","Mass":"1251.7805","Retention Time":"5.691","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1250.7782, 2153.15)(1296.7749, 1481.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1257.4965@5.774","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1257.4965@5.774","Ionization mode":"-","Mass":"1257.4965","Retention Time":"5.774","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1256.4891, 1266.86)(1257.4915, 991.91)(1258.4939, 1087.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.0675","Annotations":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=64.87, db=64.87, METLIN ID=35816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.0675","Ionization mode":"-","Mass":"324.1965","Retention Time":"1.0675","Score":"64.87","KEGG ID":"","MS1 Composite Spectrum":"(323.1892, 16272.41)(324.1929, 3178.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.2915001","Annotations":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=61.55, db=61.55, METLIN ID=35816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.2915001","Ionization mode":"-","Mass":"324.1908","Retention Time":"1.2915001","Score":"61.55","KEGG ID":"","MS1 Composite Spectrum":"(323.1835, 5206.23)(324.1875, 806.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -3.0349998","Annotations":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=81.95, db=81.95, METLIN ID=35816 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -3.0349998","Ionization mode":"-","Mass":"370.1987","Retention Time":"3.0349998","Score":"81.95","KEGG ID":"","MS1 Composite Spectrum":"(369.1914, 6555.98)(370.1952, 1518.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1310.7936@1.1165","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1310.7936@1.1165","Ionization mode":"-","Mass":"1310.7936","Retention Time":"1.1165","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1309.7863, 2768.63)(1310.7893, 1976.56)(1311.7891, 1046.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"132.9143@2.4435","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"132.9143@2.4435","Ionization mode":"-","Mass":"132.9143","Retention Time":"2.4435","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(131.9075, 1748.65)(177.9119, 5080.56)(178.9069, 842.38)(179.9099, 1533.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"132.9145@2.0904999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"132.9145@2.0904999","Ionization mode":"-","Mass":"132.9145","Retention Time":"2.0904999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(131.9071, 1403.11)(177.9128, 4108.03)(178.9081, 1127.98)(179.9103, 1066.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1321.0378@2.3674998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1321.0378@2.3674998","Ionization mode":"-","Mass":"1321.0378","Retention Time":"2.3674998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1320.0305, 1010.03)(1321.0251, 888.67)(1322.0272, 515.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1331.0435@2.2525","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1331.0435@2.2525","Ionization mode":"-","Mass":"1331.0435","Retention Time":"2.2525","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1330.0306, 1296.36)(1331.0321, 1202.78)(1332.0294, 815.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1338.0996@5.6875","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1338.0996@5.6875","Ionization mode":"-","Mass":"1338.0996","Retention Time":"5.6875","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1337.0924, 2002.17)(1338.0919, 926.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1342.7708@5.7025","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1342.7708@5.7025","Ionization mode":"-","Mass":"1342.7708","Retention Time":"5.7025","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1341.7635, 797.08)(1342.7523, 677.57)(1343.7665, 1529.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1345.0352@2.2765002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1345.0352@2.2765002","Ionization mode":"-","Mass":"1345.0352","Retention Time":"2.2765002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1344.0306, 637.3)(1345.0344, 738.7)(1346.0294, 712.74)(1347.026, 1297.03)(1390.027, 620.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"135.9017@1.1115","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"135.9017@1.1115","Ionization mode":"-","Mass":"135.9017","Retention Time":"1.1115","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(134.8947, 37404.8)(135.895, 3305.82)(136.8918, 16851.06)(137.892, 1483.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"135.9019@2.089","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"135.9019@2.089","Ionization mode":"-","Mass":"135.9019","Retention Time":"2.089","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(134.8947, 101393.71)(135.8948, 20221.42)(136.8918, 30233.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1372.0411@2.209","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1372.0411@2.209","Ionization mode":"-","Mass":"1372.0411","Retention Time":"2.209","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1371.0338, 1137.73)(1372.0345, 1050.46)(1373.0312, 835.3)(1417.0383, 861.56)(1418.0386, 728.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1373.0452@2.295","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1373.0452@2.295","Ionization mode":"-","Mass":"1373.0452","Retention Time":"2.295","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1372.038, 1186.39)(1373.0321, 1352.47)(1374.0333, 1251.66)(1375.0267, 311.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1374.0413@2.224","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1374.0413@2.224","Ionization mode":"-","Mass":"1374.0413","Retention Time":"2.224","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1373.0339, 1247.03)(1374.0345, 1035.51)(1375.0319, 951.06)(1433.0427, 1000.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"138.8991@2.112","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"138.8991@2.112","Ionization mode":"-","Mass":"138.8991","Retention Time":"2.112","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(137.8918, 6152.8)(138.8884, 877.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1383.4225@5.6945","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1383.4225@5.6945","Ionization mode":"-","Mass":"1383.4225","Retention Time":"5.6945","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1382.4191, 1755.31)(1383.4192, 569.09)(1428.4133, 752.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1384.0349@2.3569999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1384.0349@2.3569999","Ionization mode":"-","Mass":"1384.0349","Retention Time":"2.3569999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1383.0309, 933.36)(1443.0436, 618.64)(1429.0328, 1338.39)(1430.0312, 577.35)(1431.035, 632.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1398.0426@2.35","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1398.0426@2.35","Ionization mode":"-","Mass":"1398.0426","Retention Time":"2.35","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1397.0353, 1438.5)(1398.039, 1831.42)(1399.039, 1792.61)(1400.0332, 1874.98)(1401.0328, 1281.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"13-Hydroxypergolide glucuronide -1.5965","Annotations":"13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=97.02, db=97.02, CAS ID=, METLIN ID=1794 ]","CAS Number":"","ChEBI ID":"","Compound Name":"13-Hydroxypergolide glucuronide -1.5965","Ionization mode":"-","Mass":"506.2085","Retention Time":"1.5965","Score":"97.02","KEGG ID":"","MS1 Composite Spectrum":"(505.2012, 6866.0)(506.2054, 2034.02)(507.201, 685.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1406.085@5.6844997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1406.085@5.6844997","Ionization mode":"-","Mass":"1406.085","Retention Time":"5.6844997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1405.0793, 1886.06)(1451.0781, 875.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1409.747@5.7035","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1409.747@5.7035","Ionization mode":"-","Mass":"1409.747","Retention Time":"5.7035","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1408.7451, 737.85)(1409.7524, 1263.91)(1454.7434, 2059.01)(1455.7377, 1414.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1412.0446@2.1859999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1412.0446@2.1859999","Ionization mode":"-","Mass":"1412.0446","Retention Time":"2.1859999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1411.0385, 1244.38)(1412.0352, 772.67)(1413.0342, 851.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1413.5457@2.267","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1413.5457@2.267","Ionization mode":"-","Mass":"1413.5457","Retention Time":"2.267","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1412.5385, 582.53)(1413.5242, 724.26)(1414.5363, 1204.78)(1415.5306, 730.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1414.796@2.256","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1414.796@2.256","Ionization mode":"-","Mass":"1414.796","Retention Time":"2.256","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1413.7887, 1091.7)(1414.7937, 1287.73)(1415.7935, 912.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1416.748@1.054","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1416.748@1.054","Ionization mode":"-","Mass":"1416.748","Retention Time":"1.054","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1415.7405, 3791.96)(1416.7404, 2881.1)(1417.7437, 1859.62)(1418.7477, 1038.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1423.0442@2.2305","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1423.0442@2.2305","Ionization mode":"-","Mass":"1423.0442","Retention Time":"2.2305","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1422.0414, 1071.55)(1423.0385, 1210.41)(1424.0405, 1453.29)(1425.039, 1463.64)(1426.0392, 1524.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1423.5435@2.275","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1423.5435@2.275","Ionization mode":"-","Mass":"1423.5435","Retention Time":"2.275","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1422.5363, 823.51)(1423.5372, 1133.78)(1424.5339, 954.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1424.0413@2.3485","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1424.0413@2.3485","Ionization mode":"-","Mass":"1424.0413","Retention Time":"2.3485","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1423.034, 791.4)(1424.038, 717.41)(1425.0391, 1290.62)(1426.036, 1281.14)(1427.0323, 1613.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1427.54@2.3885002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1427.54@2.3885002","Ionization mode":"-","Mass":"1427.54","Retention Time":"2.3885002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1426.5347, 1137.79)(1427.5286, 1072.11)(1428.5358, 822.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1427.541@2.269","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1427.541@2.269","Ionization mode":"-","Mass":"1427.541","Retention Time":"2.269","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1426.5312, 1001.38)(1427.5319, 1079.78)(1428.5297, 653.32)(1429.5393, 764.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1438.7286@1.053","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1438.7286@1.053","Ionization mode":"-","Mass":"1438.7286","Retention Time":"1.053","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1437.7208, 3962.37)(1438.724, 3112.84)(1439.7255, 2249.54)(1440.7285, 904.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"145.9776@2.157","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"145.9776@2.157","Ionization mode":"-","Mass":"145.9776","Retention Time":"2.157","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(144.97, 3872.5)(145.9801, 1077.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1455.7574@1.0109999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1455.7574@1.0109999","Ionization mode":"-","Mass":"1455.7574","Retention Time":"1.0109999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1454.7502, 3657.34)(1455.7554, 2904.4)(1456.7592, 2598.26)(1457.7635, 1278.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1456.0847@5.6955","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1456.0847@5.6955","Ionization mode":"-","Mass":"1456.0847","Retention Time":"5.6955","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1455.0774, 1724.53)(1456.0778, 770.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1483.7863@1.066","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1483.7863@1.066","Ionization mode":"-","Mass":"1483.7863","Retention Time":"1.066","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1482.7781, 2336.49)(1483.784, 1818.36)(1484.7838, 1186.17)(1485.7856, 380.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"14-methyl-20,14-retro-retinoic acid","Annotations":"14-methyl-20,14-retro-retinoic acid [ C21 H30 O2, overall=81.95, db=81.95, Lipid ID=LMPR01090033, METLIN ID=41524 ]","CAS Number":"","ChEBI ID":"","Compound Name":"14-methyl-20,14-retro-retinoic acid","Ionization mode":"-","Mass":"314.2246","Retention Time":"1.0805","Score":"81.95","KEGG ID":"","MS1 Composite Spectrum":"(313.2174, 6895.15)(314.2206, 1263.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O2","Frequency":"2","HMP ID":"","LMP ID":"LMPR01090033"},{"Metabolite":"15(R)-17-phenyl trinor PGF2? isopropyl ester","Annotations":"15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=84.41, db=84.41, CAS ID=130273-87-9, METLIN ID=45718 ]","CAS Number":"130273-87-9","ChEBI ID":"","Compound Name":"15(R)-17-phenyl trinor PGF2? isopropyl ester","Ionization mode":"-","Mass":"430.2689","Retention Time":"1.694","Score":"84.41","KEGG ID":"","MS1 Composite Spectrum":"(465.2386, 21021.49)(466.2418, 5406.09)(467.2371, 7145.36)(468.2411, 1790.69)(429.2599, 1114.82)(475.267, 9440.87)(476.2711, 2777.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1506.0842@5.689","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1506.0842@5.689","Ionization mode":"-","Mass":"1506.0842","Retention Time":"5.689","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1541.0547, 1901.21)(1542.0304, 810.19)(1505.0773, 742.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"155.9543@5.8500004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"155.9543@5.8500004","Ionization mode":"-","Mass":"155.9543","Retention Time":"5.8500004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(154.9471, 5355.13)(155.9474, 729.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1587.3864@5.691","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1587.3864@5.691","Ionization mode":"-","Mass":"1587.3864","Retention Time":"5.691","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1586.379, 1816.5)(1587.3752, 620.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1614.7249@5.6879997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1614.7249@5.6879997","Ionization mode":"-","Mass":"1614.7249","Retention Time":"5.6879997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1649.6982, 982.39)(1613.7155, 1581.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1623.7345@5.6965","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1623.7345@5.6965","Ionization mode":"-","Mass":"1623.7345","Retention Time":"5.6965","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1658.707, 1662.1)(1659.7015, 1488.95)(1622.7194, 707.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"163.8468@2.2575002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"163.8468@2.2575002","Ionization mode":"-","Mass":"163.8468","Retention Time":"2.2575002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(162.8395, 4958.77)(163.8413, 704.14)(164.8373, 1621.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"168.0401@1.487","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"168.0401@1.487","Ionization mode":"-","Mass":"168.0401","Retention Time":"1.487","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(167.0328, 4860.45)(168.0317, 1286.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"173.85@2.099","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"173.85@2.099","Ionization mode":"-","Mass":"173.85","Retention Time":"2.099","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(172.8429, 11728.46)(173.8421, 1501.62)(174.8402, 10715.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"175.8471@2.1104999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"175.8471@2.1104999","Ionization mode":"-","Mass":"175.8471","Retention Time":"2.1104999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(174.8398, 15541.21)(175.84, 817.82)(176.8378, 6059.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"178.9191@2.1279998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"178.9191@2.1279998","Ionization mode":"-","Mass":"178.9191","Retention Time":"2.1279998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(177.9115, 3792.1)(178.9075, 1212.76)(179.91, 2040.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"178.92@2.498","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"178.92@2.498","Ionization mode":"-","Mass":"178.92","Retention Time":"2.498","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(177.9128, 4590.93)(178.907, 983.62)(179.9103, 1154.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"17-Epiestriol","Annotations":"17-Epiestriol [ C18 H24 O3, overall=63.97, db=63.97, 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":"334.1782","Retention Time":"2.198","Score":"63.97","KEGG ID":"","MS1 Composite Spectrum":"(333.1709, 5090.33)(334.1751, 1349.39)(335.1649, 824.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 O3","Frequency":"2","HMP ID":"HMDB00356","LMP ID":"LMST02010049"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=42.57, db=42.57, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide","Ionization mode":"-","Mass":"530.2738","Retention Time":"1.526","Score":"42.57","KEGG ID":"","MS1 Composite Spectrum":"(529.2665, 2364.09)(530.2754, 1007.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"2","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -1.4745","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=94.31, db=94.31, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -1.4745","Ionization mode":"-","Mass":"514.2776","Retention Time":"1.4745","Score":"94.31","KEGG ID":"C03033","MS1 Composite Spectrum":"(513.2704, 8159.76)(514.2735, 2464.08)(515.2749, 869.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"2","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.0085","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=87.85, db=87.85, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -2.0085","Ionization mode":"-","Mass":"468.2719","Retention Time":"2.0085","Score":"87.85","KEGG ID":"C03033","MS1 Composite Spectrum":"(503.2428, 697.05)(467.2637, 10780.91)(468.2678, 3218.75)(469.2735, 1118.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"2","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.2665","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=52.42, db=52.42, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -2.2665","Ionization mode":"-","Mass":"468.2726","Retention Time":"2.2665","Score":"52.42","KEGG ID":"C03033","MS1 Composite Spectrum":"(503.2406, 983.68)(467.2654, 2196.92)(468.2692, 761.61)(469.2787, 1016.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"2","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.3730001","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=69.25, db=69.25, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -2.3730001","Ionization mode":"-","Mass":"484.2674","Retention Time":"2.3730001","Score":"69.25","KEGG ID":"","MS1 Composite Spectrum":"(483.2601, 5669.31)(484.2617, 1828.41)(485.2731, 1024.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"2","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.4485002","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=98.76, db=98.76, Lipid ID=LMST05010036, METLIN ID=57954 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -2.4485002","Ionization mode":"-","Mass":"484.2668","Retention Time":"2.4485002","Score":"98.76","KEGG ID":"","MS1 Composite Spectrum":"(519.2368, 2769.24)(520.2387, 971.27)(521.2345, 1288.28)(483.2595, 33702.85)(484.2631, 9234.0)(485.267, 2242.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O9","Frequency":"2","HMP ID":"","LMP ID":"LMST05010036"},{"Metabolite":"183.0035@1.1075001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"183.0035@1.1075001","Ionization mode":"-","Mass":"183.0035","Retention Time":"1.1075001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(181.9963, 4636.87)(182.9917, 1838.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"18-oxo-Resolvin E1","Annotations":"18-oxo-Resolvin E1 [ C20 H28 O5, overall=75.37, db=75.37, Lipid ID=LMFA03070044, METLIN ID=75044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-oxo-Resolvin E1","Ionization mode":"-","Mass":"348.1931","Retention Time":"1.2535","Score":"75.37","KEGG ID":"","MS1 Composite Spectrum":"(347.1859, 2937.37)(348.1893, 848.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA03070044"},{"Metabolite":"194.8212@2.362","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"194.8212@2.362","Ionization mode":"-","Mass":"194.8212","Retention Time":"2.362","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(193.8139, 26451.88)(194.8137, 2199.88)(195.8109, 12491.96)(196.8106, 1121.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"198.8153@2.4345","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"198.8153@2.4345","Ionization mode":"-","Mass":"198.8153","Retention Time":"2.4345","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(197.8081, 14150.12)(198.8081, 661.7)(199.805, 6133.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Caffeoyl-beta-D-glucose -1.0235","Annotations":"1-Caffeoyl-beta-D-glucose [ C15 H18 O9, overall=53.25, db=53.25, CAS ID=14364-08-0, KEGG ID=C10433, METLIN ID=68323 ]","CAS Number":"14364-08-0","ChEBI ID":"","Compound Name":"1-Caffeoyl-beta-D-glucose -1.0235","Ionization mode":"-","Mass":"388.104","Retention Time":"1.0235","Score":"53.25","KEGG ID":"C10433","MS1 Composite Spectrum":"(387.0967, 1873.83)(388.0954, 1353.76)(389.094, 806.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Hydroxyhexane-1,2,6-tricarboxylate","Annotations":"1-Hydroxyhexane-1,2,6-tricarboxylate [ C9 H14 O7, overall=72.15, db=72.15, KEGG ID=C16600, METLIN ID=71256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Hydroxyhexane-1,2,6-tricarboxylate","Ionization mode":"-","Mass":"234.0753","Retention Time":"1.5995","Score":"72.15","KEGG ID":"C16600","MS1 Composite Spectrum":"(269.0454, 3640.37)(270.0468, 538.21)(271.0426, 1024.39)(233.0669, 3044.65)(234.0716, 1101.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"1-Hydroxyhexane-1,2,6-tricarboxylate -6.052","Annotations":"1-Hydroxyhexane-1,2,6-tricarboxylate [ C9 H14 O7, overall=9.43, db=9.43, KEGG ID=C16600, METLIN ID=71256 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1-Hydroxyhexane-1,2,6-tricarboxylate -6.052","Ionization mode":"-","Mass":"234.0762","Retention Time":"6.052","Score":"9.43","KEGG ID":"C16600","MS1 Composite Spectrum":"(467.1474, 2250.15)(468.144, 949.22)(233.0692, 980.97)(293.089, 1420.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid","Annotations":"2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid [ C10 H11 Cl N2 O4, overall=59.32, db=59.32, CAS ID=, METLIN ID=1245 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid","Ionization mode":"-","Mass":"318.0628","Retention Time":"2.341","Score":"59.32","KEGG ID":"","MS1 Composite Spectrum":"(317.0556, 5367.06)(318.0597, 859.02)(319.0464, 3068.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 Cl N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(Acetamidomethylene)succinate","Annotations":"2-(Acetamidomethylene)succinate [ C7 H9 N O5, overall=47.15, db=47.15, CAS ID=, KEGG ID=C01215, METLIN ID=63871 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(Acetamidomethylene)succinate","Ionization mode":"-","Mass":"187.0478","Retention Time":"1.6355","Score":"47.15","KEGG ID":"C01215","MS1 Composite Spectrum":"(373.0904, 1324.05)(186.0411, 1750.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate","Annotations":"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate [ C8 H11 N O6, overall=60.43, db=60.43, CAS ID=, KEGG ID=C04690, METLIN ID=63868 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate","Ionization mode":"-","Mass":"217.0585","Retention Time":"1.5645001","Score":"60.43","KEGG ID":"C04690","MS1 Composite Spectrum":"(216.0512, 3276.88)(217.0536, 825.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3,4'-Trihydroxy-4-Methoxybenzophenone","Annotations":"2,3,4'-Trihydroxy-4-Methoxybenzophenone [ C14 H12 O5, overall=56.83, db=56.83, CAS ID=, METLIN ID=43634 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3,4'-Trihydroxy-4-Methoxybenzophenone","Ionization mode":"-","Mass":"260.0698","Retention Time":"1.146","Score":"56.83","KEGG ID":"","MS1 Composite Spectrum":"(259.0618, 2791.94)(260.0625, 853.99)(305.0709, 886.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine","Annotations":"2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=69.30, db=69.30, CAS ID=10302-78-0, METLIN ID=64819 ]","CAS Number":"10302-78-0","ChEBI ID":"","Compound Name":"2',3',5'-triacetyl-5-Azacytidine","Ionization mode":"-","Mass":"370.1146","Retention Time":"3.9864998","Score":"69.3","KEGG ID":"","MS1 Composite Spectrum":"(369.1062, 3148.33)(370.1132, 456.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N4 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine -2.6095","Annotations":"2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=86.77, db=86.77, CAS ID=10302-78-0, METLIN ID=64819 ]","CAS Number":"10302-78-0","ChEBI ID":"","Compound Name":"2',3',5'-triacetyl-5-Azacytidine -2.6095","Ionization mode":"-","Mass":"370.1122","Retention Time":"2.6095","Score":"86.77","KEGG ID":"","MS1 Composite Spectrum":"(369.1049, 27259.39)(370.1098, 3854.76)(371.121, 1085.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N4 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid","Annotations":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=61.59, db=61.59, CAS ID=, METLIN ID=44018 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid","Ionization mode":"-","Mass":"552.3076","Retention Time":"0.8335","Score":"61.59","KEGG ID":"","MS1 Composite Spectrum":"(551.3003, 2910.28)(552.3018, 1286.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid","Annotations":"2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid [ C13 H10 Cl2 O4 S, overall=33.58, db=33.58, CAS ID=55901-78-5, METLIN ID=2855 ]","CAS Number":"55901-78-5","ChEBI ID":"","Compound Name":"2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid","Ionization mode":"-","Mass":"331.9706","Retention Time":"5.6885","Score":"33.58","KEGG ID":"","MS1 Composite Spectrum":"(330.9634, 3111.82)(331.9678, 826.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Cl2 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-dinor Thromboxane B1 -1.4879999","Annotations":"2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=80.73, db=80.73, METLIN ID=44923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-dinor Thromboxane B1 -1.4879999","Ionization mode":"-","Mass":"344.2194","Retention Time":"1.4879999","Score":"80.73","KEGG ID":"","MS1 Composite Spectrum":"(343.2121, 2709.86)(344.2159, 639.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dinor-TXB2","Annotations":"2,3-Dinor-TXB2 [ C18 H30 O6, overall=64.87, db=64.87, Lipid ID=LMFA03030003, CAS ID=63250-09-9, METLIN ID=3829 ]","CAS Number":"63250-09-9","ChEBI ID":"","Compound Name":"2,3-Dinor-TXB2","Ionization mode":"-","Mass":"342.2053","Retention Time":"1.256","Score":"64.87","KEGG ID":"","MS1 Composite Spectrum":"(341.1979, 3391.65)(342.2, 1075.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA03030003"},{"Metabolite":"2,3-Dinor-TXB2 -1.5350001","Annotations":"2,3-Dinor-TXB2 [ C18 H30 O6, overall=67.71, db=67.71, Lipid ID=LMFA03030003, CAS ID=63250-09-9, METLIN ID=3829 ]","CAS Number":"63250-09-9","ChEBI ID":"","Compound Name":"2,3-Dinor-TXB2 -1.5350001","Ionization mode":"-","Mass":"342.2049","Retention Time":"1.5350001","Score":"67.71","KEGG ID":"","MS1 Composite Spectrum":"(341.1977, 3604.28)(342.2007, 1113.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA03030003"},{"Metabolite":"2,4,2',4'-Tetrahydroxychalcone","Annotations":"2,4,2',4'-Tetrahydroxychalcone [ C15 H12 O5, overall=94.57, db=94.57, Lipid ID=LMPK12120128, METLIN ID=51932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4,2',4'-Tetrahydroxychalcone","Ionization mode":"-","Mass":"272.0685","Retention Time":"1.0945001","Score":"94.57","KEGG ID":"","MS1 Composite Spectrum":"(271.0613, 13280.21)(272.0652, 2703.38)(273.0692, 596.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120128"},{"Metabolite":"2,4-Diamino-6-hydroxylaminotoluene","Annotations":"2,4-Diamino-6-hydroxylaminotoluene [ C7 H11 N3 O, overall=79.48, db=79.48, KEGG ID=C16399, METLIN ID=71187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,4-Diamino-6-hydroxylaminotoluene","Ionization mode":"-","Mass":"153.0902","Retention Time":"5.4075003","Score":"79.48","KEGG ID":"C16399","MS1 Composite Spectrum":"(152.0829, 6966.36)(153.0862, 966.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid","Annotations":"2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=57.29, db=57.29, METLIN ID=42877 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid","Ionization mode":"-","Mass":"424.2812","Retention Time":"1.3410001","Score":"57.29","KEGG ID":"","MS1 Composite Spectrum":"(423.2739, 2600.16)(424.2785, 1289.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"20-hydroxy-PGE2 -2.5904999","Annotations":"20-hydroxy-PGE2 [ C20 H32 O6, overall=77.28, db=77.28, Lipid ID=LMFA03010014, METLIN ID=36096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"20-hydroxy-PGE2 -2.5904999","Ionization mode":"-","Mass":"368.2208","Retention Time":"2.5904999","Score":"77.28","KEGG ID":"","MS1 Composite Spectrum":"(403.1901, 817.04)(367.2136, 3505.21)(368.2175, 902.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA03010014"},{"Metabolite":"217.8613@7.7255","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"217.8613@7.7255","Ionization mode":"-","Mass":"217.8613","Retention Time":"7.7255","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(216.8541, 3975.58)(217.8547, 1333.44)(218.8554, 619.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"225.9241@2.0054998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"225.9241@2.0054998","Ionization mode":"-","Mass":"225.9241","Retention Time":"2.0054998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(224.9168, 4938.78)(225.9175, 1046.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"236.9265@2.0925","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"236.9265@2.0925","Ionization mode":"-","Mass":"236.9265","Retention Time":"2.0925","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(235.9193, 3302.85)(236.9192, 1277.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"237.8934@0.77349997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"237.8934@0.77349997","Ionization mode":"-","Mass":"237.8934","Retention Time":"0.77349997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(236.8861, 4230.16)(237.8806, 1473.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"239.9204@7.7115","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"239.9204@7.7115","Ionization mode":"-","Mass":"239.9204","Retention Time":"7.7115","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(238.9131, 6635.35)(239.9137, 1634.68)(240.914, 421.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"246.9412@1.188","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"246.9412@1.188","Ionization mode":"-","Mass":"246.9412","Retention Time":"1.188","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(245.934, 21878.46)(246.9351, 6539.51)(247.9375, 1436.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"249.9831@2.194","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"249.9831@2.194","Ionization mode":"-","Mass":"249.9831","Retention Time":"2.194","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(248.9799, 1742.25)(249.9912, 779.46)(250.981, 1422.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"255.9426@3.4375","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"255.9426@3.4375","Ionization mode":"-","Mass":"255.9426","Retention Time":"3.4375","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(254.9354, 3110.12)(255.9371, 1004.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"263.9446@1.1805","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"263.9446@1.1805","Ionization mode":"-","Mass":"263.9446","Retention Time":"1.1805","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(262.9373, 4162.01)(263.9397, 1167.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide -1.347","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=70.60, db=70.60, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide -1.347","Ionization mode":"-","Mass":"496.3389","Retention Time":"1.347","Score":"70.6","KEGG ID":"C19874","MS1 Composite Spectrum":"(495.3317, 6035.0)(496.3364, 2263.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"277.0697@2.5","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"277.0697@2.5","Ionization mode":"-","Mass":"277.0697","Retention Time":"2.5","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(276.0624, 2277.4)(277.0694, 1049.87)(278.0611, 1423.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-1,2-bis(p-chlorophenyl)ethanol -1.971","Annotations":"2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=59.31, db=59.31, KEGG ID=C15427, METLIN ID=70896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-1,2-bis(p-chlorophenyl)ethanol -1.971","Ionization mode":"-","Mass":"281.0374","Retention Time":"1.971","Score":"59.31","KEGG ID":"C15427","MS1 Composite Spectrum":"(280.0301, 2972.03)(281.033, 730.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 Cl2 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-2-deoxyisochorismate -6.237","Annotations":"2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=76.99, db=76.99, KEGG ID=C18054, METLIN ID=72009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-2-deoxyisochorismate -6.237","Ionization mode":"-","Mass":"271.0667","Retention Time":"6.237","Score":"76.99","KEGG ID":"C18054","MS1 Composite Spectrum":"(270.0594, 16998.34)(271.0627, 2146.09)(272.0652, 766.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid","Annotations":"2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid [ C7 H13 N O5, overall=47.42, db=47.42, 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":"191.0797","Retention Time":"2.5855","Score":"47.42","KEGG ID":"C16850","MS1 Composite Spectrum":"(226.052, 1200.32)(190.0719, 4620.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine","Annotations":"2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine [ C7 H11 N5 O8 P2, overall=35.46, db=35.46, CAS ID=, KEGG ID=C04807, METLIN ID=63907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine","Ionization mode":"-","Mass":"355.0116","Retention Time":"1.6335","Score":"35.46","KEGG ID":"C04807","MS1 Composite Spectrum":"(354.0044, 4136.08)(355.0068, 1215.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N5 O8 P2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine -1.8535","Annotations":"2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine [ C7 H11 N5 O8 P2, overall=44.28, db=44.28, CAS ID=, KEGG ID=C04807, METLIN ID=63907 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine -1.8535","Ionization mode":"-","Mass":"355.0122","Retention Time":"1.8535","Score":"44.28","KEGG ID":"C04807","MS1 Composite Spectrum":"(354.0043, 5558.6)(355.0061, 1147.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N5 O8 P2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Aminoacridone","Annotations":"2-Aminoacridone [ C13 H10 N2 O, overall=76.00, db=76.00, CAS ID=27918-14-5, KEGG ID=C12143, METLIN ID=69322 ]","CAS Number":"27918-14-5","ChEBI ID":"","Compound Name":"2-Aminoacridone","Ionization mode":"-","Mass":"210.0789","Retention Time":"1.1935","Score":"76","KEGG ID":"C12143","MS1 Composite Spectrum":"(209.0716, 12777.42)(210.0739, 2708.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Chloro-1,4-naphthoquinone -1.1949999","Annotations":"2-Chloro-1,4-naphthoquinone [ C10 H5 Cl O2, overall=28.31, db=28.31, 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 -1.1949999","Ionization mode":"-","Mass":"191.9999","Retention Time":"1.1949999","Score":"28.31","KEGG ID":"C03753","MS1 Composite Spectrum":"(190.9926, 5389.19)(192.0, 522.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H5 Cl O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxymugineic acid -6.138","Annotations":"2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=86.03, db=86.03, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ]","CAS Number":"74235-24-8","ChEBI ID":"","Compound Name":"2'-Deoxymugineic acid -6.138","Ionization mode":"-","Mass":"304.127","Retention Time":"6.138","Score":"86.03","KEGG ID":"C15485","MS1 Composite Spectrum":"(303.1198, 7435.04)(304.1229, 1049.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N2 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-2-hydropyrone-4,6-dicarboxylate","Annotations":"2-Hydroxy-2-hydropyrone-4,6-dicarboxylate [ C7 H6 O6, overall=30.11, db=30.11, KEGG ID=C05375, METLIN ID=66315 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-2-hydropyrone-4,6-dicarboxylate","Ionization mode":"-","Mass":"186.0182","Retention Time":"2.27","Score":"30.11","KEGG ID":"C05375","MS1 Composite Spectrum":"(185.0093, 1318.06)(231.0167, 2628.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.2415","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=79.48, db=79.48, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.2415","Ionization mode":"-","Mass":"288.0843","Retention Time":"4.2415","Score":"79.48","KEGG ID":"C06581","MS1 Composite Spectrum":"(287.0771, 7734.18)(288.0808, 1415.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.335","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=82.74, db=82.74, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.335","Ionization mode":"-","Mass":"288.0844","Retention Time":"4.335","Score":"82.74","KEGG ID":"C06581","MS1 Composite Spectrum":"(287.0772, 8927.92)(288.0808, 2035.22)(289.0824, 748.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.3815002","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=64.75, db=64.75, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.3815002","Ionization mode":"-","Mass":"288.0844","Retention Time":"4.3815002","Score":"64.75","KEGG ID":"C06581","MS1 Composite Spectrum":"(287.0771, 5635.46)(288.0807, 1503.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Hydroxydaidzein","Annotations":"2'-Hydroxydaidzein [ C15 H10 O5, overall=52.02, db=52.02, Lipid ID=LMPK12050083, KEGG ID=C02495, METLIN ID=47602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxydaidzein","Ionization mode":"-","Mass":"270.0534","Retention Time":"1.109","Score":"52.02","KEGG ID":"C02495","MS1 Composite Spectrum":"(269.0464, 2227.79)(270.0524, 658.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H10 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK12050083"},{"Metabolite":"2-hydroxy-decanedioic acid","Annotations":"2-hydroxy-decanedioic acid [ C10 H18 O5, overall=76.76, db=76.76, Lipid ID=LMFA01170076, METLIN ID=74931, HMP ID=HMDB00424 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-hydroxy-decanedioic acid","Ionization mode":"-","Mass":"218.1156","Retention Time":"1.6595","Score":"76.76","KEGG ID":"","MS1 Composite Spectrum":"(217.1083, 6106.7)(218.1117, 1079.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O5","Frequency":"2","HMP ID":"HMDB00424","LMP ID":"LMFA01170076"},{"Metabolite":"2-Methoxyestradiol-17? 3-sulfate","Annotations":"2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, overall=62.99, db=62.99, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Methoxyestradiol-17? 3-sulfate","Ionization mode":"-","Mass":"428.1496","Retention Time":"0.93350005","Score":"62.99","KEGG ID":"C08359","MS1 Composite Spectrum":"(427.1426, 4705.5)(428.145, 1477.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05020007"},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid -2.3125","Annotations":"2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=41.96, db=41.96, Lipid ID=LMFA01170047, METLIN ID=74922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylene-4-oxo-pentanedioic acid -2.3125","Ionization mode":"-","Mass":"158.0211","Retention Time":"2.3125","Score":"41.96","KEGG ID":"","MS1 Composite Spectrum":"(157.0142, 1205.13)(203.0187, 1556.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O5","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170047"},{"Metabolite":"2-O-a-L-Fucopyranosyl-galactose -6.0594997","Annotations":"2-O-a-L-Fucopyranosyl-galactose [ C12 H22 O10, overall=63.68, db=63.68, CAS ID=24656-24-4, METLIN ID=58476, HMP ID=HMDB06590 ]","CAS Number":"24656-24-4","ChEBI ID":"","Compound Name":"2-O-a-L-Fucopyranosyl-galactose -6.0594997","Ionization mode":"-","Mass":"326.121","Retention Time":"6.0594997","Score":"63.68","KEGG ID":"","MS1 Composite Spectrum":"(325.1138, 6237.88)(326.1145, 1135.4)(327.1157, 989.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O10","Frequency":"2","HMP ID":"HMDB06590","LMP ID":""},{"Metabolite":"2-Oxo-4-methylthiobutanoic acid","Annotations":"2-Oxo-4-methylthiobutanoic acid [ C5 H8 O3 S, overall=76.54, db=76.54, CAS ID=583-92-6, KEGG ID=C01180, METLIN ID=6319, HMP ID=HMDB01553 ]","CAS Number":"583-92-6","ChEBI ID":"","Compound Name":"2-Oxo-4-methylthiobutanoic acid","Ionization mode":"-","Mass":"194.025","Retention Time":"2.9125","Score":"76.54","KEGG ID":"C01180","MS1 Composite Spectrum":"(193.0177, 10161.27)(194.0202, 898.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O3 S","Frequency":"2","HMP ID":"HMDB01553","LMP ID":""},{"Metabolite":"2-Propylmalate","Annotations":"2-Propylmalate [ C7 H12 O5, overall=84.11, db=84.11, CAS ID=, KEGG ID=C05994, METLIN ID=63240 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Propylmalate","Ionization mode":"-","Mass":"176.0688","Retention Time":"2.753","Score":"84.11","KEGG ID":"C05994","MS1 Composite Spectrum":"(175.0615, 9794.01)(176.0646, 1038.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(3,4-Dihydroxyphenyl)lactate","Annotations":"3-(3,4-Dihydroxyphenyl)lactate [ C9 H10 O5, overall=51.02, db=51.02, CAS ID=, KEGG ID=C01207, METLIN ID=63515 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(3,4-Dihydroxyphenyl)lactate","Ionization mode":"-","Mass":"198.0517","Retention Time":"2.128","Score":"51.02","KEGG ID":"C01207","MS1 Composite Spectrum":"(197.0444, 4878.76)(198.0552, 1316.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-(3,4-Dihydroxyphenyl)pyruvate","Annotations":"3-(3,4-Dihydroxyphenyl)pyruvate [ C9 H8 O5, overall=40.79, db=40.79, CAS ID=, KEGG ID=C04045, METLIN ID=63507 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(3,4-Dihydroxyphenyl)pyruvate","Ionization mode":"-","Mass":"196.0376","Retention Time":"0.919","Score":"40.79","KEGG ID":"C04045","MS1 Composite Spectrum":"(195.0303, 4644.18)(196.0275, 1963.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate -0.9015","Annotations":"3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=77.36, db=77.36, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7-Dimethyl-2E,6-octadienyl acetate -0.9015","Ionization mode":"-","Mass":"242.1515","Retention Time":"0.9015","Score":"77.36","KEGG ID":"C09861","MS1 Composite Spectrum":"(241.1442, 4552.21)(242.1473, 934.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000237"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.3310001","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=53.91, db=53.91, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.3310001","Ionization mode":"-","Mass":"390.2743","Retention Time":"1.3310001","Score":"53.91","KEGG ID":"C11637","MS1 Composite Spectrum":"(389.2685, 2991.58)(449.2869, 4444.25)(450.291, 1188.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid -1.2685001","Annotations":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=66.08, db=66.08, METLIN ID=43065 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid -1.2685001","Ionization mode":"-","Mass":"448.3174","Retention Time":"1.2685001","Score":"66.08","KEGG ID":"","MS1 Composite Spectrum":"(447.3102, 3248.87)(448.3138, 1540.62)(449.3205, 1281.1)(493.3165, 1801.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2574999","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=60.74, db=60.74, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2574999","Ionization mode":"-","Mass":"406.2714","Retention Time":"1.2574999","Score":"60.74","KEGG ID":"","MS1 Composite Spectrum":"(405.2641, 3044.17)(406.2672, 1400.72)(465.2866, 574.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.856","Annotations":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=76.31, db=76.31, METLIN ID=42887 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.856","Ionization mode":"-","Mass":"466.2927","Retention Time":"1.856","Score":"76.31","KEGG ID":"","MS1 Composite Spectrum":"(465.2852, 7247.07)(466.2877, 2262.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"325.9408@2.7954998","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"325.9408@2.7954998","Ionization mode":"-","Mass":"325.9408","Retention Time":"2.7954998","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(324.9334, 1641.53)(325.9392, 765.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"347.9935@1.188","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"347.9935@1.188","Ionization mode":"-","Mass":"347.9935","Retention Time":"1.188","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(346.9876, 2894.67)(347.9842, 1247.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"349.9277@0.893","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"349.9277@0.893","Ionization mode":"-","Mass":"349.9277","Retention Time":"0.893","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(348.9204, 5129.63)(349.9204, 1414.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"351.8672@6.6075","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"351.8672@6.6075","Ionization mode":"-","Mass":"351.8672","Retention Time":"6.6075","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(350.8599, 4897.89)(351.8637, 912.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"358.0215@1.0525","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"358.0215@1.0525","Ionization mode":"-","Mass":"358.0215","Retention Time":"1.0525","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(357.0134, 1040.89)(358.014, 375.57)(359.0049, 1103.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","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=93.71, db=93.71, Lipid ID=LMST04010274, METLIN ID=84587 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid","Ionization mode":"-","Mass":"422.2663","Retention Time":"1.8594999","Score":"93.71","KEGG ID":"","MS1 Composite Spectrum":"(421.2591, 11611.75)(422.2626, 3748.96)(423.2651, 904.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O6","Frequency":"2","HMP ID":"","LMP ID":"LMST04010274"},{"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=70.37, db=70.37, 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":"568.3601","Retention Time":"1.7185","Score":"70.37","KEGG ID":"","MS1 Composite Spectrum":"(567.3528, 5407.78)(568.356, 2076.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H48 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST04080001"},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=64.73, db=64.73, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide","Ionization mode":"-","Mass":"466.256","Retention Time":"2.0575","Score":"64.73","KEGG ID":"","MS1 Composite Spectrum":"(465.2487, 2730.29)(466.25, 982.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"2","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3-Amino-4-hydroxybenzoic acid -0.9185","Annotations":"3-Amino-4-hydroxybenzoic acid [ C7 H7 N O3, overall=81.94, db=81.94, 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 -0.9185","Ionization mode":"-","Mass":"153.0426","Retention Time":"0.9185","Score":"81.94","KEGG ID":"C12115","MS1 Composite Spectrum":"(152.0352, 8379.07)(153.0376, 989.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate -1.0795","Annotations":"3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=49.79, db=49.79, Lipid ID=LMST05020022, METLIN ID=57974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3b,16a-Dihydroxyandrostenone sulfate -1.0795","Ionization mode":"-","Mass":"384.1585","Retention Time":"1.0795","Score":"49.79","KEGG ID":"","MS1 Composite Spectrum":"(383.1512, 2901.29)(384.1592, 1464.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05020022"},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.4345","Annotations":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=52.29, db=52.29, METLIN ID=53638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.4345","Ionization mode":"-","Mass":"438.2973","Retention Time":"1.4345","Score":"52.29","KEGG ID":"","MS1 Composite Spectrum":"(437.2899, 6487.26)(438.2898, 1540.34)(439.289, 1021.4)(483.296, 1534.55)(484.2985, 907.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-hexenal","Annotations":"3-hexenal [ C6 H10 O, overall=47.41, db=47.41, Lipid ID=LMFA06000003, METLIN ID=75293 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hexenal","Ionization mode":"-","Mass":"98.0728","Retention Time":"1.422","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(255.1588, 651.37)(97.0656, 1241.33)(143.0712, 2439.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O","Frequency":"2","HMP ID":"","LMP ID":"LMFA06000003"},{"Metabolite":"3-Isopropylcatechol","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=47.60, db=47.60, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ]","CAS Number":"2138-48-9","ChEBI ID":"","Compound Name":"3-Isopropylcatechol","Ionization mode":"-","Mass":"152.0832","Retention Time":"1.538","Score":"47.6","KEGG ID":"C01014","MS1 Composite Spectrum":"(363.1806, 1637.72)(151.0764, 2108.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-methoxy Limaprost","Annotations":"3-methoxy Limaprost [ C23 H40 O6, overall=62.72, db=62.72, METLIN ID=45111 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methoxy Limaprost","Ionization mode":"-","Mass":"458.2877","Retention Time":"1.487","Score":"62.72","KEGG ID":"","MS1 Composite Spectrum":"(457.28, 2020.15)(458.2845, 740.14)(459.2912, 774.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3R-hydroxy-tridecanoic acid","Annotations":"3R-hydroxy-tridecanoic acid [ C13 H26 O3, overall=93.90, db=93.90, METLIN ID=35679 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3R-hydroxy-tridecanoic acid","Ionization mode":"-","Mass":"276.1937","Retention Time":"1.651","Score":"93.9","KEGG ID":"","MS1 Composite Spectrum":"(275.1863, 23744.83)(276.19, 4941.74)(277.1916, 825.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H26 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"3-Sulfino-L-alanine","Annotations":"3-Sulfino-L-alanine [ C3 H7 N O4 S, overall=47.10, db=47.10, CAS ID=1115-65-7, KEGG ID=C00606, METLIN ID=63435 ]","CAS Number":"1115-65-7","ChEBI ID":"","Compound Name":"3-Sulfino-L-alanine","Ionization mode":"-","Mass":"153.0098","Retention Time":"2.771","Score":"47.1","KEGG ID":"C00606","MS1 Composite Spectrum":"(152.0026, 5729.53)(340.9877, 1036.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid","Annotations":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid [ C10 H9 N O4, overall=63.27, db=63.27, KEGG ID=C01252, METLIN ID=5916, HMP ID=HMDB00978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-(2-Aminophenyl)-2,4-dioxobutanoic acid","Ionization mode":"-","Mass":"207.0534","Retention Time":"1.9189999","Score":"63.27","KEGG ID":"C01252","MS1 Composite Spectrum":"(413.0967, 738.22)(206.0462, 4161.1)(207.049, 1063.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O4","Frequency":"2","HMP ID":"HMDB00978","LMP ID":""},{"Metabolite":"4,12-dihydroxy-hexadecanoic acid","Annotations":"4,12-dihydroxy-hexadecanoic acid [ C16 H32 O4, overall=83.39, db=83.39, Lipid ID=LMFA01050189, METLIN ID=74567 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,12-dihydroxy-hexadecanoic acid","Ionization mode":"-","Mass":"288.23","Retention Time":"1.2495","Score":"83.39","KEGG ID":"","MS1 Composite Spectrum":"(287.2226, 7688.41)(288.2248, 1234.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01050189"},{"Metabolite":"4,5-didemethylsimmondsin","Annotations":"4,5-didemethylsimmondsin [ C15 H23 N O8, overall=47.60, db=47.60, CAS ID=135074-86-1, METLIN ID=84952 ]","CAS Number":"135074-86-1","ChEBI ID":"","Compound Name":"4,5-didemethylsimmondsin","Ionization mode":"-","Mass":"345.1425","Retention Time":"2.185","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(380.1117, 2444.9)(344.1353, 2236.25)(345.1396, 810.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"405.8844@1.1905","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"405.8844@1.1905","Ionization mode":"-","Mass":"405.8844","Retention Time":"1.1905","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(404.8771, 4434.26)(405.8795, 2122.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"425.8824@7.2455","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"425.8824@7.2455","Ionization mode":"-","Mass":"425.8824","Retention Time":"7.2455","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(424.874, 1728.8)(425.8705, 949.36)(426.866, 1340.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"439.2097@2.125","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"439.2097@2.125","Ionization mode":"-","Mass":"439.2097","Retention Time":"2.125","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(474.1798, 1751.73)(475.185, 713.66)(438.2023, 1593.15)(439.212, 884.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"459.909@7.273","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"459.909@7.273","Ionization mode":"-","Mass":"459.909","Retention Time":"7.273","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(458.9017, 1746.88)(459.9065, 896.84)(460.9011, 1168.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"473.091@2.7810001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"473.091@2.7810001","Ionization mode":"-","Mass":"473.091","Retention Time":"2.7810001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(472.0828, 1664.54)(473.0811, 1029.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"492.0058@1.1085","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"492.0058@1.1085","Ionization mode":"-","Mass":"492.0058","Retention Time":"1.1085","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(491.0, 1420.82)(491.9993, 719.33)(492.9814, 1102.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"493.8624@7.216","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"493.8624@7.216","Ionization mode":"-","Mass":"493.8624","Retention Time":"7.216","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(492.8552, 1349.8)(493.8533, 934.22)(494.8498, 1619.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Amino-4-deoxychorismic acid","Annotations":"4-Amino-4-deoxychorismic acid [ C10 H11 N O5, overall=57.12, db=57.12, CAS ID=133442-18-9, KEGG ID=C11355, METLIN ID=3363 ]","CAS Number":"133442-18-9","ChEBI ID":"","Compound Name":"4-Amino-4-deoxychorismic acid","Ionization mode":"-","Mass":"225.0633","Retention Time":"0.7815","Score":"57.12","KEGG ID":"C11355","MS1 Composite Spectrum":"(224.0561, 4078.45)(225.057, 970.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Chlorobiphenyl -1.1905","Annotations":"4-Chlorobiphenyl [ C12 H9 Cl, overall=41.63, db=41.63, CAS ID=2051-62-9, KEGG ID=C06584, METLIN ID=66440 ]","CAS Number":"2051-62-9","ChEBI ID":"","Compound Name":"4-Chlorobiphenyl -1.1905","Ionization mode":"-","Mass":"188.0404","Retention Time":"1.1905","Score":"41.63","KEGG ID":"C06584","MS1 Composite Spectrum":"(187.0331, 1712.88)(233.0386, 2840.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 Cl","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-ethyl-hexanoic acid","Annotations":"4-ethyl-hexanoic acid [ C8 H16 O2, overall=87.08, db=87.08, Lipid ID=LMFA01020149, METLIN ID=73601 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-ethyl-hexanoic acid","Ionization mode":"-","Mass":"190.1207","Retention Time":"1.821","Score":"87.08","KEGG ID":"","MS1 Composite Spectrum":"(189.1134, 10085.39)(190.1166, 1064.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01020149"},{"Metabolite":"4-Hydroxy-2-quinolone -1.712","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=46.12, db=46.12, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -1.712","Ionization mode":"-","Mass":"161.0481","Retention Time":"1.712","Score":"46.12","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.0406, 1840.05)(206.0464, 2874.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -1.972","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=71.90, db=71.90, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -1.972","Ionization mode":"-","Mass":"161.0479","Retention Time":"1.972","Score":"71.9","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.0408, 5494.14)(161.0439, 1026.72)(206.0462, 1162.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -2.345","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=85.74, db=85.74, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -2.345","Ionization mode":"-","Mass":"161.048","Retention Time":"2.345","Score":"85.74","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.0407, 18411.5)(161.0441, 2239.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxypenbutolol glucuronide","Annotations":"4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=99.11, db=99.11, CAS ID=112174-10-4, METLIN ID=1724 ]","CAS Number":"112174-10-4","ChEBI ID":"","Compound Name":"4'-Hydroxypenbutolol glucuronide","Ionization mode":"-","Mass":"543.2674","Retention Time":"1.9005","Score":"99.11","KEGG ID":"","MS1 Composite Spectrum":"(542.2601, 39444.06)(543.2635, 11584.29)(544.2659, 2493.41)(545.2699, 772.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxypenbutolol glucuronide","Annotations":"4-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=61.64, db=61.64, CAS ID=112160-84-6, METLIN ID=1723 ]","CAS Number":"112160-84-6","ChEBI ID":"","Compound Name":"4-Hydroxypenbutolol glucuronide","Ionization mode":"-","Mass":"529.2517","Retention Time":"1.859","Score":"61.64","KEGG ID":"","MS1 Composite Spectrum":"(528.2444, 4269.11)(529.2557, 1397.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxypenbutolol glucuronide -2.5305","Annotations":"4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=97.73, db=97.73, CAS ID=112174-10-4, METLIN ID=1724 ]","CAS Number":"112174-10-4","ChEBI ID":"","Compound Name":"4'-Hydroxypenbutolol glucuronide -2.5305","Ionization mode":"-","Mass":"543.2676","Retention Time":"2.5305","Score":"97.73","KEGG ID":"","MS1 Composite Spectrum":"(542.2604, 12456.05)(543.2635, 3377.89)(544.2678, 950.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxypenbutolol glucuronide -3.255","Annotations":"4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=99.58, db=99.58, CAS ID=112174-10-4, METLIN ID=1724 ]","CAS Number":"112174-10-4","ChEBI ID":"","Compound Name":"4'-Hydroxypenbutolol glucuronide -3.255","Ionization mode":"-","Mass":"543.2675","Retention Time":"3.255","Score":"99.58","KEGG ID":"","MS1 Composite Spectrum":"(542.2603, 76764.27)(543.2635, 22771.92)(544.2656, 4934.63)(545.2744, 763.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyphenyllactic acid -1.3204999","Annotations":"4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=70.58, db=70.58, CAS ID=6482-98-0, METLIN ID=34515 ]","CAS Number":"6482-98-0","ChEBI ID":"","Compound Name":"4-Hydroxyphenyllactic acid -1.3204999","Ionization mode":"-","Mass":"182.058","Retention Time":"1.3204999","Score":"70.58","KEGG ID":"","MS1 Composite Spectrum":"(181.0507, 3836.58)(182.0523, 651.4)(241.071, 630.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylbenzyl alcohol","Annotations":"4-Methylbenzyl alcohol [ C8 H10 O, overall=57.75, db=57.75, CAS ID=589-18-4, KEGG ID=C06757, METLIN ID=66525 ]","CAS Number":"589-18-4","ChEBI ID":"","Compound Name":"4-Methylbenzyl alcohol","Ionization mode":"-","Mass":"122.073","Retention Time":"1.1915","Score":"57.75","KEGG ID":"C06757","MS1 Composite Spectrum":"(121.0657, 4788.44)(122.0672, 1006.64)(167.0696, 609.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylthiobutyl-desulfoglucosinolate","Annotations":"4-Methylthiobutyl-desulfoglucosinolate [ C12 H23 N O6 S2, overall=57.88, db=57.88, CAS ID=, KEGG ID=C17248, METLIN ID=64514 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methylthiobutyl-desulfoglucosinolate","Ionization mode":"-","Mass":"387.1009","Retention Time":"2.6104999","Score":"57.88","KEGG ID":"C17248","MS1 Composite Spectrum":"(386.0936, 7906.89)(387.0955, 1465.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O6 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-oxo capric acid","Annotations":"4-oxo capric acid [ C10 H18 O3, overall=70.74, db=70.74, Lipid ID=LMFA01060029, METLIN ID=35723 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-oxo capric acid","Ionization mode":"-","Mass":"186.1257","Retention Time":"1.5285001","Score":"70.74","KEGG ID":"","MS1 Composite Spectrum":"(371.2414, 1168.81)(431.2649, 651.69)(185.118, 1635.16)(245.1396, 7701.87)(246.1437, 1723.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060029"},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone -1.246","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=87.55, db=87.55, 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 -1.246","Ionization mode":"-","Mass":"163.0633","Retention Time":"1.246","Score":"87.55","KEGG ID":"C19567","MS1 Composite Spectrum":"(162.0562, 22860.28)(163.0592, 2423.41)(361.0956, 3043.38)(362.0984, 894.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Oxo-1-(3-pyridyl)-1-butanone -1.8735","Annotations":"4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=84.25, db=84.25, 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 -1.8735","Ionization mode":"-","Mass":"163.0634","Retention Time":"1.8735","Score":"84.25","KEGG ID":"C19567","MS1 Composite Spectrum":"(162.0561, 33944.7)(163.059, 4585.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzaldehyde -0.99399996","Annotations":"4-Sulfobenzaldehyde [ C7 H6 O4 S, overall=66.80, db=66.80, KEGG ID=C06679, METLIN ID=66490 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzaldehyde -0.99399996","Ionization mode":"-","Mass":"232.0042","Retention Time":"0.99399996","Score":"66.8","KEGG ID":"C06679","MS1 Composite Spectrum":"(230.9969, 23326.46)(231.9968, 5338.85)(232.9939, 2280.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzoate","Annotations":"4-Sulfobenzoate [ C7 H6 O5 S, overall=96.91, db=96.91, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ]","CAS Number":"636-78-2","ChEBI ID":"","Compound Name":"4-Sulfobenzoate","Ionization mode":"-","Mass":"262.0147","Retention Time":"0.79050004","Score":"96.91","KEGG ID":"C02236","MS1 Composite Spectrum":"(261.0074, 60604.1)(262.0109, 6550.53)(263.0094, 3462.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzoate -0.913","Annotations":"4-Sulfobenzoate [ C7 H6 O5 S, overall=69.52, db=69.52, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ]","CAS Number":"636-78-2","ChEBI ID":"","Compound Name":"4-Sulfobenzoate -0.913","Ionization mode":"-","Mass":"247.9989","Retention Time":"0.913","Score":"69.52","KEGG ID":"C02236","MS1 Composite Spectrum":"(246.9919, 7124.45)(247.9971, 821.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.3270001","Annotations":"5-(3-Buten-1-ynyl)-2,2'-bithiophene [ C12 H8 S2, overall=69.39, db=69.39, CAS ID=1134-61-8, KEGG ID=C08397, METLIN ID=66940 ]","CAS Number":"1134-61-8","ChEBI ID":"","Compound Name":"5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.3270001","Ionization mode":"-","Mass":"262.0118","Retention Time":"2.3270001","Score":"69.39","KEGG ID":"C08397","MS1 Composite Spectrum":"(261.0046, 8987.05)(262.0067, 3711.8)(263.0029, 6825.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.138","Annotations":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene [ C12 H10 O S2, overall=46.04, db=46.04, CAS ID=1137-87-7, KEGG ID=C04486, METLIN ID=66193 ]","CAS Number":"1137-87-7","ChEBI ID":"","Compound Name":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.138","Ionization mode":"-","Mass":"234.0169","Retention Time":"2.138","Score":"46.04","KEGG ID":"C04486","MS1 Composite Spectrum":"(233.0096, 3876.89)(234.0084, 994.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.2315001","Annotations":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene [ C12 H10 O S2, overall=67.65, db=67.65, CAS ID=1137-87-7, KEGG ID=C04486, METLIN ID=66193 ]","CAS Number":"1137-87-7","ChEBI ID":"","Compound Name":"5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.2315001","Ionization mode":"-","Mass":"234.0161","Retention Time":"2.2315001","Score":"67.65","KEGG ID":"C04486","MS1 Composite Spectrum":"(233.0088, 6478.32)(234.0101, 978.19)(235.0008, 963.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H10 O S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone","Annotations":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone [ C18 H16 O7, overall=62.33, db=62.33, Lipid ID=LMPK12111449, METLIN ID=49872 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,6-Dihydroxy-7,8,4'-trimethoxyflavone","Ionization mode":"-","Mass":"344.0926","Retention Time":"0.856","Score":"62.33","KEGG ID":"","MS1 Composite Spectrum":"(343.0855, 8674.92)(344.0882, 1650.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111449"},{"Metabolite":"5,7,3',4',5'-Pentahydroxyflavanone","Annotations":"5,7,3',4',5'-Pentahydroxyflavanone [ C15 H12 O7, overall=85.01, db=85.01, Lipid ID=LMPK12140455, METLIN ID=52937 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,3',4',5'-Pentahydroxyflavanone","Ionization mode":"-","Mass":"304.0582","Retention Time":"1.4805","Score":"85.01","KEGG ID":"","MS1 Composite Spectrum":"(303.0509, 21313.04)(304.0543, 3733.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140455"},{"Metabolite":"508.9098@1.2205","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"508.9098@1.2205","Ionization mode":"-","Mass":"508.9098","Retention Time":"1.2205","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(507.9026, 2249.52)(508.8972, 1020.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"510.1233@0.92","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"510.1233@0.92","Ionization mode":"-","Mass":"510.1233","Retention Time":"0.92","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(509.1166, 2171.0)(510.1175, 1434.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"522.9204@5.6914997","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"522.9204@5.6914997","Ionization mode":"-","Mass":"522.9204","Retention Time":"5.6914997","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(521.9131, 2549.47)(522.9157, 1150.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"532.2926@1.3434999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"532.2926@1.3434999","Ionization mode":"-","Mass":"532.2926","Retention Time":"1.3434999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(531.2853, 1745.6)(532.2931, 1096.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"534.2197@1.246","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"534.2197@1.246","Ionization mode":"-","Mass":"534.2197","Retention Time":"1.246","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(533.2125, 1626.68)(534.2043, 874.31)(535.2023, 1648.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"572.9945@1.5065","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"572.9945@1.5065","Ionization mode":"-","Mass":"572.9945","Retention Time":"1.5065","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(571.9872, 3099.88)(572.9887, 939.49)(574.001, 3685.85)(575.0051, 1136.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"593.2436@1.3495","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"593.2436@1.3495","Ionization mode":"-","Mass":"593.2436","Retention Time":"1.3495","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(592.2335, 2086.59)(593.2357, 1362.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-aminosalicyluric acid -0.7385","Annotations":"5-aminosalicyluric acid [ C9 H10 N2 O4, overall=30.56, db=30.56, CAS ID=207747-14-6, METLIN ID=1147 ]","CAS Number":"207747-14-6","ChEBI ID":"","Compound Name":"5-aminosalicyluric acid -0.7385","Ionization mode":"-","Mass":"256.0693","Retention Time":"0.7385","Score":"30.56","KEGG ID":"","MS1 Composite Spectrum":"(255.0621, 3456.15)(256.0559, 1096.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-azauridine","Annotations":"5-azauridine [ C8 H11 N3 O6, overall=46.04, db=46.04, CAS ID=1476-82-0, METLIN ID=686 ]","CAS Number":"1476-82-0","ChEBI ID":"","Compound Name":"5-azauridine","Ionization mode":"-","Mass":"291.071","Retention Time":"1.642","Score":"46.04","KEGG ID":"","MS1 Composite Spectrum":"(290.0637, 3315.21)(291.0691, 1184.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Fluoromuconolactone -2.017","Annotations":"5-Fluoromuconolactone [ C6 H5 F O4, overall=43.33, db=43.33, KEGG ID=C16477, METLIN ID=71218 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Fluoromuconolactone -2.017","Ionization mode":"-","Mass":"160.0162","Retention Time":"2.017","Score":"43.33","KEGG ID":"C16477","MS1 Composite Spectrum":"(159.0088, 3858.91)(205.0145, 6373.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 F O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-","Annotations":"5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)- [ C19 H19 Cl N2 O, overall=66.37, db=66.37, CAS ID=119410-05-8, METLIN ID=1023 ]","CAS Number":"119410-05-8","ChEBI ID":"","Compound Name":"5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-","Ionization mode":"-","Mass":"372.1248","Retention Time":"0.802","Score":"66.37","KEGG ID":"","MS1 Composite Spectrum":"(371.117, 7090.29)(372.1201, 2042.31)(373.1184, 835.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 Cl N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone","Annotations":"5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone [ C19 H16 O8, overall=76.44, db=76.44, Lipid ID=LMPK12113262, METLIN ID=51674 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone","Ionization mode":"-","Mass":"372.0843","Retention Time":"0.8865","Score":"76.44","KEGG ID":"","MS1 Composite Spectrum":"(371.077, 4054.02)(372.0807, 1092.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12113262"},{"Metabolite":"5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside","Annotations":"5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside [ C23 H26 O9, overall=59.45, db=59.45, Lipid ID=LMPK12140653, METLIN ID=53130 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside","Ionization mode":"-","Mass":"446.1605","Retention Time":"1.3794999","Score":"59.45","KEGG ID":"","MS1 Composite Spectrum":"(445.1533, 4409.99)(446.1583, 1391.94)(447.1561, 747.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 O9","Frequency":"2","HMP ID":"","LMP ID":"LMPK12140653"},{"Metabolite":"5-Hydroxyectoine","Annotations":"5-Hydroxyectoine [ C6 H10 N2 O3, overall=96.11, db=96.11, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyectoine","Ionization mode":"-","Mass":"158.0691","Retention Time":"1.549","Score":"96.11","KEGG ID":"C16432","MS1 Composite Spectrum":"(157.0618, 23630.4)(158.0648, 1880.03)(159.0661, 954.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5''-Phosphoribostamycin","Annotations":"5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=69.16, db=69.16, KEGG ID=C18004, METLIN ID=72000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5''-Phosphoribostamycin","Ionization mode":"-","Mass":"580.1972","Retention Time":"1.8989999","Score":"69.16","KEGG ID":"C18004","MS1 Composite Spectrum":"(579.1899, 8551.06)(580.1942, 3320.24)(581.1944, 1281.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N4 O13 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"5''-Phosphoribostamycin -2.5314999","Annotations":"5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=54.47, db=54.47, KEGG ID=C18004, METLIN ID=72000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5''-Phosphoribostamycin -2.5314999","Ionization mode":"-","Mass":"580.1972","Retention Time":"2.5314999","Score":"54.47","KEGG ID":"C18004","MS1 Composite Spectrum":"(579.19, 4481.75)(580.1952, 1881.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H35 N4 O13 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone","Annotations":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone [ C33 H46 O7, overall=73.62, db=73.62, CAS ID=, KEGG ID=C11961, METLIN ID=63702 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone","Ionization mode":"-","Mass":"554.3233","Retention Time":"0.94799995","Score":"73.62","KEGG ID":"C11961","MS1 Composite Spectrum":"(553.316, 3475.41)(554.3192, 1176.42)(555.3261, 748.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone","Annotations":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone [ C33 H48 O8, overall=42.56, db=42.56, CAS ID=, KEGG ID=C11953, METLIN ID=63703 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone","Ionization mode":"-","Mass":"572.3349","Retention Time":"1.2520001","Score":"42.56","KEGG ID":"C11953","MS1 Composite Spectrum":"(571.3276, 3992.0)(572.3295, 1737.66)(573.3419, 4455.22)(574.3435, 1676.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6,8-Dihydroxypurine -2.1185","Annotations":"6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=36.15, db=36.15, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ]","CAS Number":"13231-00-0","ChEBI ID":"","Compound Name":"6,8-Dihydroxypurine -2.1185","Ionization mode":"-","Mass":"152.0338","Retention Time":"2.1185","Score":"36.15","KEGG ID":"","MS1 Composite Spectrum":"(187.0047, 857.92)(151.0265, 3548.71)(152.0353, 914.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2","Frequency":"2","HMP ID":"HMDB01182","LMP ID":""},{"Metabolite":"6?-Methylprednisolone Acetate -1.056","Annotations":"6?-Methylprednisolone Acetate [ C24 H32 O6, overall=66.14, db=66.14, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6?-Methylprednisolone Acetate -1.056","Ionization mode":"-","Mass":"416.2226","Retention Time":"1.056","Score":"66.14","KEGG ID":"C08179","MS1 Composite Spectrum":"(415.2153, 7575.98)(416.219, 2027.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"606.1923@3.2540002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"606.1923@3.2540002","Ionization mode":"-","Mass":"606.1923","Retention Time":"3.2540002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(605.1859, 2213.22)(606.1873, 1579.31)(607.1795, 1506.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"612.414@1.379","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"612.414@1.379","Ionization mode":"-","Mass":"612.414","Retention Time":"1.379","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(611.4064, 1382.2)(612.408, 932.66)(613.4085, 634.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"619.2034@3.255","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"619.2034@3.255","Ionization mode":"-","Mass":"619.2034","Retention Time":"3.255","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(618.1962, 2126.07)(619.2007, 900.57)(620.1925, 37058.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"622.2028@3.255","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"622.2028@3.255","Ionization mode":"-","Mass":"622.2028","Retention Time":"3.255","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(621.1955, 14852.34)(622.1986, 8967.91)(623.1974, 17929.1)(624.1994, 7545.07)(625.1967, 4472.24)(626.1982, 1222.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"642.6357@3.6269999","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"642.6357@3.6269999","Ionization mode":"-","Mass":"642.6357","Retention Time":"3.6269999","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(641.6284, 4275.02)(642.6317, 999.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"656.0742@1.104","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"656.0742@1.104","Ionization mode":"-","Mass":"656.0742","Retention Time":"1.104","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(655.0669, 1329.09)(656.0659, 848.47)(657.0623, 962.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"658.895@5.705","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"658.895@5.705","Ionization mode":"-","Mass":"658.895","Retention Time":"5.705","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(657.8878, 2261.09)(658.8898, 1074.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol","Annotations":"6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol [ C30 H52 O6, overall=71.14, db=71.14, Lipid ID=LMST01031065, METLIN ID=84015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol","Ionization mode":"-","Mass":"508.3749","Retention Time":"1.163","Score":"71.14","KEGG ID":"","MS1 Composite Spectrum":"(507.3676, 2388.33)(508.3709, 869.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O6","Frequency":"2","HMP ID":"","LMP ID":"LMST01031065"},{"Metabolite":"6E-nonenoic acid","Annotations":"6E-nonenoic acid [ C9 H16 O2, overall=46.55, db=46.55, METLIN ID=35101 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6E-nonenoic acid","Ionization mode":"-","Mass":"156.115","Retention Time":"1.24","Score":"46.55","KEGG ID":"","MS1 Composite Spectrum":"(155.1077, 2381.81)(201.1128, 5657.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide","Annotations":"6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide [ C33 H36 O22, overall=42.17, db=42.17, Lipid ID=LMPK12111220, METLIN ID=49645 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide","Ionization mode":"-","Mass":"830.1762","Retention Time":"1.421","Score":"42.17","KEGG ID":"","MS1 Composite Spectrum":"(829.1689, 2742.48)(830.1749, 1146.81)(831.1664, 2240.39)(832.1636, 902.11)(833.1634, 1001.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H36 O22","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111220"},{"Metabolite":"6-Methylmercaptopurine -2.3945","Annotations":"6-Methylmercaptopurine [ C6 H6 N4 S, overall=63.19, db=63.19, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ]","CAS Number":"50-66-8","ChEBI ID":"","Compound Name":"6-Methylmercaptopurine -2.3945","Ionization mode":"-","Mass":"212.0363","Retention Time":"2.3945","Score":"63.19","KEGG ID":"C16614","MS1 Composite Spectrum":"(211.0291, 6648.25)(212.0299, 1206.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-Oxocineole","Annotations":"6-Oxocineole [ C10 H16 O2, overall=47.54, db=47.54, KEGG ID=C00848, METLIN ID=41067 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Oxocineole","Ionization mode":"-","Mass":"168.1151","Retention Time":"1.2035","Score":"47.54","KEGG ID":"C00848","MS1 Composite Spectrum":"(167.1076, 1327.24)(227.129, 5055.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thiouric acid -3.2354999","Annotations":"6-Thiouric acid [ C5 H4 N4 O2 S, overall=72.17, db=72.17, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ]","CAS Number":"2002-60-0","ChEBI ID":"","Compound Name":"6-Thiouric acid -3.2354999","Ionization mode":"-","Mass":"244.0256","Retention Time":"3.2354999","Score":"72.17","KEGG ID":"C16613","MS1 Composite Spectrum":"(243.0184, 15398.62)(244.0219, 1418.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thioxanthine -2.2635","Annotations":"6-Thioxanthine [ C5 H4 N4 O S, overall=69.56, db=69.56, CAS ID=2002-59-7, METLIN ID=724 ]","CAS Number":"2002-59-7","ChEBI ID":"","Compound Name":"6-Thioxanthine -2.2635","Ionization mode":"-","Mass":"168.0095","Retention Time":"2.2635","Score":"69.56","KEGG ID":"","MS1 Composite Spectrum":"(167.0023, 12044.62)(168.0072, 690.09)(169.0081, 1536.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"703.7208@5.769","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"703.7208@5.769","Ionization mode":"-","Mass":"703.7208","Retention Time":"5.769","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1406.4445, 807.13)(702.7123, 1781.04)(703.7299, 608.87)(1442.4175, 620.78)(1443.4406, 540.5)(1444.4185, 689.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"709.3273@1.338","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"709.3273@1.338","Ionization mode":"-","Mass":"709.3273","Retention Time":"1.338","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(708.32, 2041.14)(709.3219, 1626.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"71.9535@2.2625","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"71.9535@2.2625","Ionization mode":"-","Mass":"71.9535","Retention Time":"2.2625","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(106.9237, 1375.21)(70.9462, 6574.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"797.1716@1.0255","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"797.1716@1.0255","Ionization mode":"-","Mass":"797.1716","Retention Time":"1.0255","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(796.1643, 2152.53)(797.1519, 1788.31)(798.1506, 1142.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-hydroxy Tetranor Iloprost","Annotations":"7-hydroxy Tetranor Iloprost [ C18 H26 O5, overall=82.91, db=82.91, CAS ID=93128-32-6, METLIN ID=781 ]","CAS Number":"93128-32-6","ChEBI ID":"","Compound Name":"7-hydroxy Tetranor Iloprost","Ionization mode":"-","Mass":"368.1835","Retention Time":"2.4264998","Score":"82.91","KEGG ID":"","MS1 Composite Spectrum":"(367.1762, 4289.84)(368.1798, 979.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-keto-n-caprylic acid","Annotations":"7-keto-n-caprylic acid [ C8 H14 O3, overall=79.61, db=79.61, Lipid ID=LMFA01060021, METLIN ID=35716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-keto-n-caprylic acid","Ionization mode":"-","Mass":"158.0943","Retention Time":"2.369","Score":"79.61","KEGG ID":"","MS1 Composite Spectrum":"(157.087, 9519.58)(158.0897, 1308.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"2","HMP ID":"","LMP ID":"LMFA01060021"},{"Metabolite":"7-nonynoic acid","Annotations":"7-nonynoic acid [ C9 H14 O2, overall=77.98, db=77.98, METLIN ID=35162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-nonynoic acid","Ionization mode":"-","Mass":"154.099","Retention Time":"1.0975001","Score":"77.98","KEGG ID":"","MS1 Composite Spectrum":"(307.1886, 1346.71)(353.201, 794.35)(153.0917, 4404.1)(154.0949, 688.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"7-Sulfocholic acid -1.459","Annotations":"7-Sulfocholic acid [ C24 H40 O8 S, overall=90.53, db=90.53, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Sulfocholic acid -1.459","Ionization mode":"-","Mass":"488.2441","Retention Time":"1.459","Score":"90.53","KEGG ID":"","MS1 Composite Spectrum":"(487.2369, 8757.04)(488.2405, 1975.64)(489.2386, 1214.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O8 S","Frequency":"2","HMP ID":"HMDB02421","LMP ID":"LMST04010444"},{"Metabolite":"80.9645@2.005","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"80.9645@2.005","Ionization mode":"-","Mass":"80.9645","Retention Time":"2.005","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(79.9573, 22625.25)(80.9645, 711.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"80.9648@0.953","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"80.9648@0.953","Ionization mode":"-","Mass":"80.9648","Retention Time":"0.953","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(79.9575, 50648.91)(80.9653, 5240.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"809.366@1.507","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"809.366@1.507","Ionization mode":"-","Mass":"809.366","Retention Time":"1.507","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(808.3587, 5490.5)(809.3613, 2536.3)(810.3739, 8817.51)(811.3763, 3879.66)(812.3833, 1735.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"825.16@1.043","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"825.16@1.043","Ionization mode":"-","Mass":"825.16","Retention Time":"1.043","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(824.1527, 1267.72)(825.1515, 970.92)(826.1414, 968.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"840.6103@1.333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"840.6103@1.333","Ionization mode":"-","Mass":"840.6103","Retention Time":"1.333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(839.6032, 2137.37)(840.6053, 1580.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"8-D-Olivosyl-landomycin","Annotations":"8-D-Olivosyl-landomycin [ C25 H24 O9, overall=60.53, db=60.53, KEGG ID=C18778, METLIN ID=72548 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-D-Olivosyl-landomycin","Ionization mode":"-","Mass":"514.1503","Retention Time":"5.4315","Score":"60.53","KEGG ID":"C18778","MS1 Composite Spectrum":"(513.1431, 3086.3)(514.1466, 986.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"8-D-Olivosyl-landomycin -5.52","Annotations":"8-D-Olivosyl-landomycin [ C25 H24 O9, overall=48.82, db=48.82, KEGG ID=C18778, METLIN ID=72548 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-D-Olivosyl-landomycin -5.52","Ionization mode":"-","Mass":"468.1453","Retention Time":"5.52","Score":"48.82","KEGG ID":"C18778","MS1 Composite Spectrum":"(467.1385, 1335.89)(513.1433, 3720.59)(514.148, 1977.97)(515.1437, 393.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"8-D-Olivosyl-landomycin -5.631","Annotations":"8-D-Olivosyl-landomycin [ C25 H24 O9, overall=55.18, db=55.18, KEGG ID=C18778, METLIN ID=72548 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-D-Olivosyl-landomycin -5.631","Ionization mode":"-","Mass":"514.1502","Retention Time":"5.631","Score":"55.18","KEGG ID":"C18778","MS1 Composite Spectrum":"(513.143, 6943.44)(514.1491, 1853.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"8E,10E-Pentadecadienyl acetate","Annotations":"8E,10E-Pentadecadienyl acetate [ C17 H30 O2, overall=64.75, db=64.75, Lipid ID=LMFA05000382, METLIN ID=46333 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8E,10E-Pentadecadienyl acetate","Ionization mode":"-","Mass":"266.2228","Retention Time":"1.1115","Score":"64.75","KEGG ID":"","MS1 Composite Spectrum":"(265.2175, 3487.27)(266.2208, 719.26)(311.2201, 4084.76)(312.2237, 805.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H30 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA05000382"},{"Metabolite":"8-tridecynoic acid -1.115","Annotations":"8-tridecynoic acid [ C13 H22 O2, overall=44.72, db=44.72, METLIN ID=35255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-tridecynoic acid -1.115","Ionization mode":"-","Mass":"210.1615","Retention Time":"1.115","Score":"44.72","KEGG ID":"","MS1 Composite Spectrum":"(209.155, 2324.27)(210.1531, 871.72)(255.1595, 2281.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"92.9745@2.3060002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"92.9745@2.3060002","Ionization mode":"-","Mass":"92.9745","Retention Time":"2.3060002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(127.9438, 2116.21)(91.9674, 1456.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"94.0362@1.197","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"94.0362@1.197","Ionization mode":"-","Mass":"94.0362","Retention Time":"1.197","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(93.0289, 10230.59)(153.0506, 907.06)(139.0364, 808.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"986.1638@1.019","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"986.1638@1.019","Ionization mode":"-","Mass":"986.1638","Retention Time":"1.019","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(985.1566, 1943.47)(986.1553, 1813.19)(987.152, 3740.21)(988.1521, 3207.94)(989.149, 3048.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"988.1611@1.0185001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"988.1611@1.0185001","Ionization mode":"-","Mass":"988.1611","Retention Time":"1.0185001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(987.1538, 2787.69)(988.1523, 2408.88)(989.1482, 2511.8)(990.1446, 1320.2)(991.1231, 360.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.6275","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=83.20, db=83.20, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.6275","Ionization mode":"-","Mass":"346.2354","Retention Time":"1.6275","Score":"83.2","KEGG ID":"","MS1 Composite Spectrum":"(345.2281, 6004.86)(346.2315, 1335.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-Hydroxy-2,6-dichlorodibenzofuran","Annotations":"9-Hydroxy-2,6-dichlorodibenzofuran [ C12 H6 Cl2 O2, overall=53.02, db=53.02, KEGG ID=C15247, METLIN ID=70724 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-Hydroxy-2,6-dichlorodibenzofuran","Ionization mode":"-","Mass":"251.9727","Retention Time":"1.247","Score":"53.02","KEGG ID":"C15247","MS1 Composite Spectrum":"(250.9663, 7998.48)(251.9687, 2518.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 Cl2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"9-undecynoic acid","Annotations":"9-undecynoic acid [ C11 H18 O2, overall=73.46, db=73.46, METLIN ID=35271 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-undecynoic acid","Ionization mode":"-","Mass":"182.1303","Retention Time":"1.2490001","Score":"73.46","KEGG ID":"","MS1 Composite Spectrum":"(181.1236, 1103.74)(227.1284, 3816.49)(228.1327, 791.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Abu-Asp-OH","Annotations":"Abu-Asp-OH [ C13 H14 N2 O8, overall=62.39, db=62.39, METLIN ID=65050 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Abu-Asp-OH","Ionization mode":"-","Mass":"326.0767","Retention Time":"2.0865002","Score":"62.39","KEGG ID":"","MS1 Composite Spectrum":"(325.0694, 9905.37)(326.0727, 1518.81)(327.0681, 3186.95)(371.073, 912.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Abu-Asp-OH -2.118","Annotations":"Abu-Asp-OH [ C13 H14 N2 O8, overall=61.56, db=61.56, METLIN ID=65050 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Abu-Asp-OH -2.118","Ionization mode":"-","Mass":"326.0766","Retention Time":"2.118","Score":"61.56","KEGG ID":"","MS1 Composite Spectrum":"(325.0693, 9444.93)(326.0733, 1978.7)(327.0683, 3298.71)(371.07, 960.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acarbose (component 1)","Annotations":"Acarbose (component 1) [ C13 H21 N O7, overall=73.58, db=73.58, CAS ID=, METLIN ID=769 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acarbose (component 1)","Ionization mode":"-","Mass":"363.1518","Retention Time":"1.3594999","Score":"73.58","KEGG ID":"","MS1 Composite Spectrum":"(362.1446, 6522.52)(363.1464, 1333.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acarbose (Glucobay)","Annotations":"Acarbose (Glucobay) [ C25 H43 N O18, overall=66.72, db=66.72, CAS ID=56180-94-0, KEGG ID=C06802, METLIN ID=756 ]","CAS Number":"56180-94-0","ChEBI ID":"","Compound Name":"Acarbose (Glucobay)","Ionization mode":"-","Mass":"705.2689","Retention Time":"6.0565","Score":"66.72","KEGG ID":"C06802","MS1 Composite Spectrum":"(704.2616, 4157.44)(705.2653, 1608.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H43 N O18","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acarbose (M8)","Annotations":"Acarbose (M8) [ C12 H23 N O9, overall=45.12, db=45.12, CAS ID=, METLIN ID=766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Acarbose (M8)","Ionization mode":"-","Mass":"325.1351","Retention Time":"1.832","Score":"45.12","KEGG ID":"","MS1 Composite Spectrum":"(324.1275, 2156.6)(325.1325, 746.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H23 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acesulfame-K","Annotations":"Acesulfame-K [ C4 H5 N O4 S, overall=99.57, db=99.57, CAS ID=55589-62-3, METLIN ID=73544 ]","CAS Number":"55589-62-3","ChEBI ID":"","Compound Name":"Acesulfame-K","Ionization mode":"-","Mass":"162.9941","Retention Time":"0.8965","Score":"99.57","KEGG ID":"","MS1 Composite Spectrum":"(161.9867, 89166.78)(162.9895, 5182.97)(163.9843, 4131.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 N O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Acetylshikonin -1.6105001","Annotations":"Acetylshikonin [ C18 H18 O6, overall=99.09, db=99.09, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ]","CAS Number":"24502-78-1","ChEBI ID":"","Compound Name":"Acetylshikonin -1.6105001","Ionization mode":"-","Mass":"330.1101","Retention Time":"1.6105001","Score":"99.09","KEGG ID":"C17413","MS1 Composite Spectrum":"(329.1028, 21131.14)(330.1064, 4259.16)(331.1065, 809.77)(389.1235, 734.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Gln Phe","Annotations":"Ala Gln Phe [ C17 H24 N4 O5, overall=70.40, db=70.40, METLIN ID=18185 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Gln Phe","Ionization mode":"-","Mass":"364.1733","Retention Time":"2.9185","Score":"70.4","KEGG ID":"","MS1 Composite Spectrum":"(363.1661, 4563.96)(364.1727, 673.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alanylclavam","Annotations":"Alanylclavam [ C8 H12 N2 O4, overall=38.51, db=38.51, KEGG ID=C17360, METLIN ID=71634 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Alanylclavam","Ionization mode":"-","Mass":"200.0794","Retention Time":"5.6745","Score":"38.51","KEGG ID":"C17360","MS1 Composite Spectrum":"(399.1507, 1630.02)(445.1571, 1464.23)(199.0745, 844.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alanylclavam -1.13","Annotations":"Alanylclavam [ C8 H12 N2 O4, overall=42.34, db=42.34, KEGG ID=C17360, METLIN ID=71634 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Alanylclavam -1.13","Ionization mode":"-","Mass":"200.0812","Retention Time":"1.13","Score":"42.34","KEGG ID":"C17360","MS1 Composite Spectrum":"(399.1538, 1102.6)(199.0735, 2113.91)(259.0962, 1517.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"alatolide","Annotations":"alatolide [ C19 H26 O6, overall=83.52, db=83.52, KEGG ID=C09290, METLIN ID=53391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alatolide","Ionization mode":"-","Mass":"350.173","Retention Time":"2.063","Score":"83.52","KEGG ID":"C09290","MS1 Composite Spectrum":"(349.1657, 4747.9)(350.1686, 1057.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"alatolide -2.8825","Annotations":"alatolide [ C19 H26 O6, overall=80.55, db=80.55, KEGG ID=C09290, METLIN ID=53391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alatolide -2.8825","Ionization mode":"-","Mass":"350.1728","Retention Time":"2.8825","Score":"80.55","KEGG ID":"C09290","MS1 Composite Spectrum":"(349.1655, 4114.68)(350.1701, 982.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -1.5295","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=71.78, db=71.78, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -1.5295","Ionization mode":"-","Mass":"476.2748","Retention Time":"1.5295","Score":"71.78","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2675, 4349.3)(476.2699, 1515.45)(477.2776, 820.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alfentanil -1.8429999","Annotations":"Alfentanil [ C21 H32 N6 O3, overall=71.44, db=71.44, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ]","CAS Number":"71195-58-9","ChEBI ID":"","Compound Name":"Alfentanil -1.8429999","Ionization mode":"-","Mass":"476.2746","Retention Time":"1.8429999","Score":"71.44","KEGG ID":"C08005","MS1 Composite Spectrum":"(475.2673, 4937.77)(476.271, 1789.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H32 N6 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Allosamidine","Annotations":"Allosamidine [ C25 H42 N4 O14, overall=44.45, db=44.45, CAS ID=103782-08-7, KEGG ID=C05346, METLIN ID=66309 ]","CAS Number":"103782-08-7","ChEBI ID":"","Compound Name":"Allosamidine","Ionization mode":"-","Mass":"682.2942","Retention Time":"5.969","Score":"44.45","KEGG ID":"C05346","MS1 Composite Spectrum":"(681.2869, 2953.29)(682.292, 1260.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 N4 O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid","Annotations":"alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid [ C15 H13 N O3, overall=78.77, db=78.77, KEGG ID=C15120, METLIN ID=70611 ]","CAS Number":"","ChEBI ID":"","Compound Name":"alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid","Ionization mode":"-","Mass":"301.0944","Retention Time":"1.5109999","Score":"78.77","KEGG ID":"C15120","MS1 Composite Spectrum":"(300.0871, 3941.04)(301.0915, 877.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Alteichin -3.4125","Annotations":"Alteichin [ C20 H14 O6, overall=79.94, db=79.94, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ]","CAS Number":"88899-62-1","ChEBI ID":"","Compound Name":"Alteichin -3.4125","Ionization mode":"-","Mass":"350.0785","Retention Time":"3.4125","Score":"79.94","KEGG ID":"C10295","MS1 Composite Spectrum":"(349.0712, 7510.65)(350.0759, 1326.74)(351.0741, 723.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Amprenavir","Annotations":"Amprenavir [ C25 H35 N3 O6 S, overall=44.42, db=44.42, CAS ID=161814-49-9, KEGG ID=C08086, METLIN ID=66806 ]","CAS Number":"161814-49-9","ChEBI ID":"","Compound Name":"Amprenavir","Ionization mode":"-","Mass":"565.2498","Retention Time":"1.9015","Score":"44.42","KEGG ID":"C08086","MS1 Composite Spectrum":"(564.2425, 7298.13)(565.246, 2240.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N3 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Amprenavir -3.2565","Annotations":"Amprenavir [ C25 H35 N3 O6 S, overall=40.72, db=40.72, CAS ID=161814-49-9, KEGG ID=C08086, METLIN ID=66806 ]","CAS Number":"161814-49-9","ChEBI ID":"","Compound Name":"Amprenavir -3.2565","Ionization mode":"-","Mass":"565.2503","Retention Time":"3.2565","Score":"40.72","KEGG ID":"C08086","MS1 Composite Spectrum":"(564.243, 6221.78)(565.2457, 2089.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N3 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ancitabine","Annotations":"Ancitabine [ C9 H11 N3 O4, overall=55.34, db=55.34, CAS ID=10212-25-6, METLIN ID=44413 ]","CAS Number":"10212-25-6","ChEBI ID":"","Compound Name":"Ancitabine","Ionization mode":"-","Mass":"225.0748","Retention Time":"2.161","Score":"55.34","KEGG ID":"","MS1 Composite Spectrum":"(224.0675, 2800.22)(225.074, 664.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Androsterone glucuronide","Annotations":"Androsterone glucuronide [ C25 H38 O8, overall=98.51, db=98.51, CAS ID=1852-43-3, KEGG ID=C11135, METLIN ID=2796, HMP ID=HMDB02829 ]","CAS Number":"1852-43-3","ChEBI ID":"","Compound Name":"Androsterone glucuronide","Ionization mode":"-","Mass":"466.256","Retention Time":"1.8594999","Score":"98.51","KEGG ID":"C11135","MS1 Composite Spectrum":"(465.2487, 28451.28)(466.2519, 7588.66)(467.2553, 1456.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"2","HMP ID":"HMDB02829","LMP ID":""},{"Metabolite":"Anisole -0.775","Annotations":"Anisole [ C7 H8 O, overall=53.11, db=53.11, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ]","CAS Number":"100-66-3","ChEBI ID":"","Compound Name":"Anisole -0.775","Ionization mode":"-","Mass":"108.0571","Retention Time":"0.775","Score":"53.11","KEGG ID":"C01403","MS1 Composite Spectrum":"(107.0498, 5336.84)(108.0504, 1004.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Antimony tartrate","Annotations":"Antimony tartrate [ C8 H6 O12 Sb2, overall=25.87, db=25.87, 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":"535.7969","Retention Time":"5.773","Score":"25.87","KEGG ID":"C11340","MS1 Composite Spectrum":"(534.7902, 2035.41)(1106.5651, 879.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O12 Sb2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Antirrhinoside","Annotations":"Antirrhinoside [ C15 H22 O10, overall=64.78, db=64.78, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ]","CAS Number":"20770-65-4","ChEBI ID":"","Compound Name":"Antirrhinoside","Ionization mode":"-","Mass":"362.1209","Retention Time":"6.053","Score":"64.78","KEGG ID":"C09768","MS1 Composite Spectrum":"(361.1137, 3193.48)(362.1161, 732.43)(363.1221, 962.19)(421.1345, 3634.38)(422.1385, 1145.59)(407.1195, 2037.89)(408.1219, 908.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Archaetidylglycerol-myo-inositol","Annotations":"Archaetidylglycerol-myo-inositol [ C50 H101 O11 P, overall=57.74, db=57.74, Lipid ID=LMGP06040001, METLIN ID=81171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Archaetidylglycerol-myo-inositol","Ionization mode":"-","Mass":"968.7311","Retention Time":"1.3599999","Score":"57.74","KEGG ID":"","MS1 Composite Spectrum":"(967.7238, 1992.17)(968.7272, 1312.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H101 O11 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06040001"},{"Metabolite":"Archangelolide","Annotations":"Archangelolide [ C29 H40 O10, overall=38.83, db=38.83, CAS ID=41929-11-7, KEGG ID=C09296, METLIN ID=67582 ]","CAS Number":"41929-11-7","ChEBI ID":"","Compound Name":"Archangelolide","Ionization mode":"-","Mass":"594.267","Retention Time":"3.2565","Score":"38.83","KEGG ID":"C09296","MS1 Composite Spectrum":"(593.2598, 1536.11)(594.2717, 787.87)(595.2722, 849.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H40 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Phe Pro","Annotations":"Arg Phe Pro [ C20 H30 N6 O4, overall=55.11, db=55.11, METLIN ID=22897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Phe Pro","Ionization mode":"-","Mass":"418.2348","Retention Time":"1.3299999","Score":"55.11","KEGG ID":"","MS1 Composite Spectrum":"(417.2275, 3512.41)(418.2273, 1424.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Trp Arg -2.537","Annotations":"Arg Trp Arg [ C23 H36 N10 O4, overall=56.23, db=56.23, METLIN ID=22088 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Trp Arg -2.537","Ionization mode":"-","Mass":"516.2949","Retention Time":"2.537","Score":"56.23","KEGG ID":"","MS1 Composite Spectrum":"(551.2636, 1412.69)(515.2864, 1621.12)(516.2872, 891.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine -3.367","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=61.50, db=61.50, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine -3.367","Ionization mode":"-","Mass":"262.168","Retention Time":"3.367","Score":"61.5","KEGG ID":"C10754","MS1 Composite Spectrum":"(261.1608, 3773.46)(262.1631, 1284.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine -3.5085","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=73.23, db=73.23, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine -3.5085","Ionization mode":"-","Mass":"262.1683","Retention Time":"3.5085","Score":"73.23","KEGG ID":"C10754","MS1 Composite Spectrum":"(261.161, 2821.13)(262.1649, 719.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Artemether","Annotations":"Artemether [ C16 H26 O5, overall=77.12, db=77.12, CAS ID=71963-77-4, METLIN ID=603 ]","CAS Number":"71963-77-4","ChEBI ID":"","Compound Name":"Artemether","Ionization mode":"-","Mass":"358.1988","Retention Time":"1.535","Score":"77.12","KEGG ID":"","MS1 Composite Spectrum":"(357.1915, 3449.48)(358.1965, 844.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Artoindonesianin A -3.2625","Annotations":"Artoindonesianin A [ C35 H38 O7, overall=59.61, db=59.61, Lipid ID=LMPK12111516, METLIN ID=49938 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artoindonesianin A -3.2625","Ionization mode":"-","Mass":"570.265","Retention Time":"3.2625","Score":"59.61","KEGG ID":"","MS1 Composite Spectrum":"(569.2571, 1960.91)(570.2619, 731.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H38 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111516"},{"Metabolite":"Asn Phe Lys","Annotations":"Asn Phe Lys [ C19 H29 N5 O5, overall=57.52, db=57.52, METLIN ID=22790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Phe Lys","Ionization mode":"-","Mass":"407.2147","Retention Time":"1.3915","Score":"57.52","KEGG ID":"","MS1 Composite Spectrum":"(406.2074, 4525.91)(407.2088, 1399.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H29 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Asn Trp Leu","Annotations":"Asn Trp Leu [ C21 H29 N5 O5, overall=67.45, db=67.45, METLIN ID=19520 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Trp Leu","Ionization mode":"-","Mass":"431.2156","Retention Time":"1.58","Score":"67.45","KEGG ID":"","MS1 Composite Spectrum":"(430.2073, 4330.58)(431.2121, 1301.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Aurasperone D","Annotations":"Aurasperone D [ C31 H24 O10, overall=69.83, db=69.83, CAS ID=67924-64-5, KEGG ID=C08995, METLIN ID=67336 ]","CAS Number":"67924-64-5","ChEBI ID":"","Compound Name":"Aurasperone D","Ionization mode":"-","Mass":"616.1615","Retention Time":"1.463","Score":"69.83","KEGG ID":"C08995","MS1 Composite Spectrum":"(615.1543, 4895.23)(616.1574, 2145.13)(617.1588, 922.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H24 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin A2a aglycone","Annotations":"Avermectin A2a aglycone [ C35 H52 O9, overall=63.21, db=63.21, CAS ID=, KEGG ID=C11972, METLIN ID=63696 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin A2a aglycone","Ionization mode":"-","Mass":"662.3659","Retention Time":"1.344","Score":"63.21","KEGG ID":"C11972","MS1 Composite Spectrum":"(661.3588, 2197.99)(662.3615, 1111.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H52 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Avermectin B1b aglycone -1.0295","Annotations":"Avermectin B1b aglycone [ C33 H46 O8, overall=69.07, db=69.07, CAS ID=, KEGG ID=C11963, METLIN ID=63686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Avermectin B1b aglycone -1.0295","Ionization mode":"-","Mass":"570.3216","Retention Time":"1.0295","Score":"69.07","KEGG ID":"C11963","MS1 Composite Spectrum":"(569.3143, 3974.12)(570.316, 1444.22)(571.3202, 952.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ayapin","Annotations":"Ayapin [ C10 H6 O4, overall=31.53, db=31.53, KEGG ID=C18078, METLIN ID=72015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ayapin","Ionization mode":"-","Mass":"190.0262","Retention Time":"2.4245","Score":"31.53","KEGG ID":"C18078","MS1 Composite Spectrum":"(224.9939, 1121.54)(189.0213, 1422.78)(235.0235, 968.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline -3.5265002","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=67.59, db=67.59, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline -3.5265002","Ionization mode":"-","Mass":"306.1578","Retention Time":"3.5265002","Score":"67.59","KEGG ID":"C10755","MS1 Composite Spectrum":"(305.1505, 3553.27)(306.1525, 1027.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline -3.586","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=73.54, db=73.54, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline -3.586","Ionization mode":"-","Mass":"260.1519","Retention Time":"3.586","Score":"73.54","KEGG ID":"C10755","MS1 Composite Spectrum":"(259.1453, 5161.58)(260.1482, 1337.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"BAY-60-7550 -2.0805001","Annotations":"BAY-60-7550 [ C27 H32 N4 O4, overall=59.44, db=59.44, CAS ID=439083-90-6, METLIN ID=45308 ]","CAS Number":"439083-90-6","ChEBI ID":"","Compound Name":"BAY-60-7550 -2.0805001","Ionization mode":"-","Mass":"476.2407","Retention Time":"2.0805001","Score":"59.44","KEGG ID":"","MS1 Composite Spectrum":"(511.2102, 12502.86)(512.2131, 3650.09)(513.2144, 4942.67)(514.2196, 1492.32)(515.2359, 2394.56)(475.2334, 10571.04)(476.2376, 2901.09)(477.2461, 1554.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Beclomethasone dipropionate","Annotations":"Beclomethasone dipropionate [ C28 H37 Cl O7, overall=58.62, db=58.62, CAS ID=5534-09-8, KEGG ID=C07813, METLIN ID=1247 ]","CAS Number":"9/8/5534","ChEBI ID":"","Compound Name":"Beclomethasone dipropionate","Ionization mode":"-","Mass":"520.2233","Retention Time":"1.494","Score":"58.62","KEGG ID":"C07813","MS1 Composite Spectrum":"(519.2157, 2918.96)(520.2199, 1370.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H37 Cl O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benthiavalicarb isopropyl","Annotations":"Benthiavalicarb isopropyl [ C18 H24 F N3 O3 S, overall=90.70, db=90.70, CAS ID=177406-68-7, KEGG ID=C18415, METLIN ID=72223 ]","CAS Number":"177406-68-7","ChEBI ID":"","Compound Name":"Benthiavalicarb isopropyl","Ionization mode":"-","Mass":"381.1528","Retention Time":"2.1","Score":"90.7","KEGG ID":"C18415","MS1 Composite Spectrum":"(380.1455, 7939.39)(381.1487, 1956.42)(382.141, 804.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 F N3 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Benzal chloride -7.2395","Annotations":"Benzal chloride [ C7 H6 Cl2, overall=60.49, db=60.49, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ]","CAS Number":"98-87-3","ChEBI ID":"","Compound Name":"Benzal chloride -7.2395","Ionization mode":"-","Mass":"159.9858","Retention Time":"7.2395","Score":"60.49","KEGG ID":"C19165","MS1 Composite Spectrum":"(158.9785, 9996.18)(159.9802, 2108.4)(160.9767, 1314.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin","Annotations":"Bestatin [ C16 H24 N2 O4, overall=68.09, db=68.09, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin","Ionization mode":"-","Mass":"308.1731","Retention Time":"2.611","Score":"68.09","KEGG ID":"C00732","MS1 Composite Spectrum":"(343.1415, 1207.78)(307.1661, 3852.09)(308.1698, 1152.65)(353.173, 820.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Biliverdin IX","Annotations":"Biliverdin IX [ C33 H34 N4 O6, overall=49.39, db=49.39, CAS ID=114-25-0, KEGG ID=C00500, METLIN ID=6608, HMP ID=HMDB02309 ]","CAS Number":"114-25-0","ChEBI ID":"","Compound Name":"Biliverdin IX","Ionization mode":"-","Mass":"628.258","Retention Time":"1.0295","Score":"49.39","KEGG ID":"C00500","MS1 Composite Spectrum":"(627.2507, 3380.46)(628.2527, 1271.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H34 N4 O6","Frequency":"2","HMP ID":"HMDB02309","LMP ID":""},{"Metabolite":"Bis(4-hydroxyphenyl)methanol","Annotations":"Bis(4-hydroxyphenyl)methanol [ C13 H12 O3, overall=51.78, db=51.78, KEGG ID=C18215, METLIN ID=72075 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bis(4-hydroxyphenyl)methanol","Ionization mode":"-","Mass":"216.0784","Retention Time":"1.2305","Score":"51.78","KEGG ID":"C18215","MS1 Composite Spectrum":"(215.0709, 1964.67)(261.0765, 2345.13)(262.0768, 699.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Braxoron","Annotations":"Braxoron [ C21 H27 Br O3, overall=69.94, db=69.94, CAS ID=2527-11-9, KEGG ID=C14647, METLIN ID=70230 ]","CAS Number":"11/9/2527","ChEBI ID":"","Compound Name":"Braxoron","Ionization mode":"-","Mass":"406.1133","Retention Time":"2.236","Score":"69.94","KEGG ID":"C14647","MS1 Composite Spectrum":"(405.106, 2104.92)(406.1096, 576.38)(407.105, 1411.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 Br O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Brevetoxin C","Annotations":"Brevetoxin C [ C49 H69 Cl O14, overall=36.58, db=36.58, CAS ID=82983-92-4, KEGG ID=C20015, METLIN ID=73500 ]","CAS Number":"82983-92-4","ChEBI ID":"","Compound Name":"Brevetoxin C","Ionization mode":"-","Mass":"962.4487","Retention Time":"1.01","Score":"36.58","KEGG ID":"C20015","MS1 Composite Spectrum":"(961.4415, 13820.68)(962.4451, 7537.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H69 Cl O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bryophyllin A","Annotations":"Bryophyllin A [ C26 H32 O8, overall=76.15, db=76.15, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ]","CAS Number":"105608-32-0","ChEBI ID":"","Compound Name":"Bryophyllin A","Ionization mode":"-","Mass":"472.2092","Retention Time":"1.2625","Score":"76.15","KEGG ID":"C08852","MS1 Composite Spectrum":"(507.1804, 1309.39)(471.2015, 6526.79)(472.2057, 2051.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Bryophyllin A -1.4825001","Annotations":"Bryophyllin A [ C26 H32 O8, overall=76.35, db=76.35, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ]","CAS Number":"105608-32-0","ChEBI ID":"","Compound Name":"Bryophyllin A -1.4825001","Ionization mode":"-","Mass":"472.2092","Retention Time":"1.4825001","Score":"76.35","KEGG ID":"C08852","MS1 Composite Spectrum":"(507.1784, 1146.46)(471.2016, 10098.46)(472.2045, 3106.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Busulfan","Annotations":"Busulfan [ C6 H14 O6 S2, overall=52.24, db=52.24, CAS ID=55-98-1, KEGG ID=C06862, METLIN ID=546 ]","CAS Number":"55-98-1","ChEBI ID":"","Compound Name":"Busulfan","Ionization mode":"-","Mass":"292.0306","Retention Time":"1.8745","Score":"52.24","KEGG ID":"C06862","MS1 Composite Spectrum":"(291.0233, 4810.69)(292.0254, 589.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O6 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl -1.2939999","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=86.12, db=86.12, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl -1.2939999","Ionization mode":"-","Mass":"226.1206","Retention Time":"1.2939999","Score":"86.12","KEGG ID":"C19142","MS1 Composite Spectrum":"(225.1134, 6702.11)(226.1161, 850.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Byakangelicin","Annotations":"Byakangelicin [ C17 H18 O7, overall=73.17, db=73.17, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ]","CAS Number":"482-25-7","ChEBI ID":"","Compound Name":"Byakangelicin","Ionization mode":"-","Mass":"334.1048","Retention Time":"1.3759999","Score":"73.17","KEGG ID":"C09141","MS1 Composite Spectrum":"(333.0976, 3602.26)(334.1001, 936.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H N O3 S","Annotations":"[ C10 H N O3 S, overall=19.47, db=0.00, mfg=38.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H N O3 S","Ionization mode":"-","Mass":"214.9706","Retention Time":"0.819","Score":"19.47","KEGG ID":"","MS1 Composite Spectrum":"(213.9632, 3896.68)(214.9657, 958.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H N O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 Cl N O4","Annotations":"[ C10 H10 Cl N O4, overall=37.88, db=0.00, mfg=75.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 Cl N O4","Ionization mode":"-","Mass":"243.0299","Retention Time":"1.599","Score":"37.88","KEGG ID":"","MS1 Composite Spectrum":"(242.0226, 4952.76)(243.0255, 1138.23)(244.0192, 2647.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 Cl N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 O10 S3","Annotations":"[ C10 H10 O10 S3, overall=42.50, db=0.00, mfg=84.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 O10 S3","Ionization mode":"-","Mass":"385.9423","Retention Time":"6.0105","Score":"42.5","KEGG ID":"","MS1 Composite Spectrum":"(384.935, 5226.8)(385.9387, 677.6)(386.9389, 633.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O10 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H10 O3 S3","Annotations":"[ C10 H10 O3 S3, overall=47.61, db=0.00, mfg=95.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H10 O3 S3","Ionization mode":"-","Mass":"273.9794","Retention Time":"2.0065","Score":"47.61","KEGG ID":"","MS1 Composite Spectrum":"(272.9721, 7267.16)(273.975, 893.87)(274.9681, 1328.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O3 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H14 O5","Annotations":"[ C10 H14 O5, overall=42.88, db=0.00, mfg=85.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H14 O5","Ionization mode":"-","Mass":"214.0841","Retention Time":"1.63","Score":"42.88","KEGG ID":"","MS1 Composite Spectrum":"(427.1613, 1757.11)(249.0549, 832.76)(213.0768, 14118.29)(214.0806, 1813.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H18 O4 S","Annotations":"[ C10 H18 O4 S, overall=47.45, db=0.00, mfg=94.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H18 O4 S","Ionization mode":"-","Mass":"234.093","Retention Time":"2.7725","Score":"47.45","KEGG ID":"","MS1 Composite Spectrum":"(233.0857, 11132.89)(234.0888, 1190.77)(235.0814, 901.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H2 N O6 S5","Annotations":"[ C10 H2 N O6 S5, overall=31.45, db=0.00, mfg=62.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H2 N O6 S5","Ionization mode":"-","Mass":"391.8482","Retention Time":"7.002","Score":"31.45","KEGG ID":"","MS1 Composite Spectrum":"(390.8409, 2081.13)(391.8542, 635.26)(392.8366, 677.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H2 N O6 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H25 N6 O3 S3","Annotations":"[ C10 H25 N6 O3 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H25 N6 O3 S3","Ionization mode":"-","Mass":"373.1155","Retention Time":"6.064","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(372.1086, 2432.65)(418.1132, 2129.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H25 N6 O3 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 N O S4","Annotations":"[ C10 H4 N O S4, overall=33.81, db=0.00, mfg=67.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 N O S4","Ionization mode":"-","Mass":"281.9155","Retention Time":"5.7749996","Score":"33.81","KEGG ID":"","MS1 Composite Spectrum":"(280.9082, 2814.01)(281.9189, 649.07)(282.9069, 888.29)(340.9331, 535.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 N O S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 N3 O S3","Annotations":"[ C10 H4 N3 O S3, overall=41.24, db=0.00, mfg=82.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 N3 O S3","Ionization mode":"-","Mass":"277.9532","Retention Time":"3.8305001","Score":"41.24","KEGG ID":"","MS1 Composite Spectrum":"(276.946, 3843.82)(277.9473, 707.94)(278.9353, 696.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 N3 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H5 N3 O S5 -2.861","Annotations":"[ C10 H5 N3 O S5, overall=43.09, db=0.00, mfg=86.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H5 N3 O S5 -2.861","Ionization mode":"-","Mass":"342.9019","Retention Time":"2.861","Score":"43.09","KEGG ID":"","MS1 Composite Spectrum":"(341.8947, 3900.02)(342.8974, 753.0)(343.8923, 1109.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H5 N3 O S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H11 N O S","Annotations":"[ C11 H11 N O S, overall=23.78, db=0.00, mfg=47.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H11 N O S","Ionization mode":"-","Mass":"205.0552","Retention Time":"1.217","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(455.1103, 559.45)(204.0479, 2551.5)(205.0505, 883.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H14 N8","Annotations":"[ C11 H14 N8, overall=36.85, db=0.00, mfg=73.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H14 N8","Ionization mode":"-","Mass":"258.1326","Retention Time":"1.2114999","Score":"36.85","KEGG ID":"","MS1 Composite Spectrum":"(257.1262, 7886.74)(258.1261, 1500.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H17 N S3","Annotations":"[ C11 H17 N S3, overall=42.57, db=0.00, mfg=85.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H17 N S3","Ionization mode":"-","Mass":"259.0516","Retention Time":"1.365","Score":"42.57","KEGG ID":"","MS1 Composite Spectrum":"(258.0443, 6733.95)(259.0495, 1162.72)(260.0424, 720.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H2 Cl N2 O2","Annotations":"[ C11 H2 Cl N2 O2, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H2 Cl N2 O2","Ionization mode":"-","Mass":"228.9801","Retention Time":"1.4875","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(263.9494, 2926.44)(227.9731, 1711.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H2 Cl N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H4 Cl2 O3","Annotations":"[ C11 H4 Cl2 O3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H4 Cl2 O3","Ionization mode":"-","Mass":"253.9532","Retention Time":"2.212","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(252.9458, 2513.78)(253.9442, 909.52)(298.952, 2672.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H4 Cl2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H7 Cl N4 S3","Annotations":"[ C11 H7 Cl N4 S3, overall=36.28, db=0.00, mfg=72.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H7 Cl N4 S3","Ionization mode":"-","Mass":"325.9521","Retention Time":"1.599","Score":"36.28","KEGG ID":"","MS1 Composite Spectrum":"(324.9448, 3436.61)(325.9463, 1072.17)(326.9437, 1412.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H7 Cl N4 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H12 N6 O2 S4","Annotations":"[ C12 H12 N6 O2 S4, overall=47.62, db=0.00, mfg=95.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H12 N6 O2 S4","Ionization mode":"-","Mass":"399.9902","Retention Time":"1.2135","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(398.9829, 6107.39)(399.9851, 1048.46)(400.9796, 978.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N6 O2 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H17 N2 O S","Annotations":"[ C12 H17 N2 O S, overall=34.15, db=0.00, mfg=68.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H17 N2 O S","Ionization mode":"-","Mass":"237.1063","Retention Time":"0.966","Score":"34.15","KEGG ID":"","MS1 Composite Spectrum":"(236.099, 4536.48)(237.103, 977.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H4 N O6 S","Annotations":"[ C12 H4 N O6 S, overall=36.69, db=0.00, mfg=73.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H4 N O6 S","Ionization mode":"-","Mass":"289.9755","Retention Time":"1.597","Score":"36.69","KEGG ID":"","MS1 Composite Spectrum":"(324.945, 2540.88)(325.9474, 819.89)(326.9446, 1102.91)(288.9677, 990.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H4 N O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H6 O3 S3","Annotations":"[ C12 H6 O3 S3, overall=41.49, db=0.00, mfg=82.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H6 O3 S3","Ionization mode":"-","Mass":"293.9476","Retention Time":"3.773","Score":"41.49","KEGG ID":"","MS1 Composite Spectrum":"(292.9403, 3251.62)(293.9411, 708.22)(294.9384, 698.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 O3 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H8 N8 S3","Annotations":"[ C12 H8 N8 S3, overall=35.43, db=0.00, mfg=70.86 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H8 N8 S3","Ionization mode":"-","Mass":"360.0042","Retention Time":"1.1125","Score":"35.43","KEGG ID":"","MS1 Composite Spectrum":"(358.997, 4135.79)(359.9958, 1335.39)(360.9922, 1065.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 N8 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H N O2 S3","Annotations":"[ C13 H N O2 S3, overall=38.76, db=0.00, mfg=77.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H N O2 S3","Ionization mode":"-","Mass":"298.9166","Retention Time":"0.954","Score":"38.76","KEGG ID":"","MS1 Composite Spectrum":"(297.9094, 27633.9)(298.9104, 5283.85)(299.9114, 2284.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H N O2 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H10 N8 O11","Annotations":"[ C13 H10 N8 O11, overall=40.67, db=0.00, mfg=81.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H10 N8 O11","Ionization mode":"-","Mass":"454.0473","Retention Time":"1.5085","Score":"40.67","KEGG ID":"","MS1 Composite Spectrum":"(453.0399, 19092.01)(454.0437, 3180.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 N8 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H25 Cl N9 O3 S","Annotations":"[ C13 H25 Cl N9 O3 S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H25 Cl N9 O3 S","Ionization mode":"-","Mass":"422.1497","Retention Time":"6.059","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(421.1454, 2277.94)(467.1471, 2221.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 Cl N9 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H5 N O6 S5","Annotations":"[ C13 H5 N O6 S5, overall=43.75, db=0.00, mfg=87.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H5 N O6 S5","Ionization mode":"-","Mass":"430.8705","Retention Time":"0.951","Score":"43.75","KEGG ID":"","MS1 Composite Spectrum":"(429.8632, 3805.44)(430.8664, 826.18)(431.8633, 1044.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H5 N O6 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H11 S2","Annotations":"[ C14 H11 S2, overall=30.75, db=0.00, mfg=61.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H11 S2","Ionization mode":"-","Mass":"243.0322","Retention Time":"2.322","Score":"30.75","KEGG ID":"","MS1 Composite Spectrum":"(277.9972, 906.16)(242.0249, 3071.5)(243.0243, 924.33)(244.0174, 523.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H11 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H2 N O7 S","Annotations":"[ C14 H2 N O7 S, overall=29.76, db=0.00, mfg=59.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H2 N O7 S","Ionization mode":"-","Mass":"327.9561","Retention Time":"1.668","Score":"29.76","KEGG ID":"","MS1 Composite Spectrum":"(326.9486, 1729.17)(327.9508, 567.66)(372.9571, 989.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H2 N O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H2 N4 O3 S -2.8555","Annotations":"[ C14 H2 N4 O3 S, overall=29.82, db=0.00, mfg=59.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H2 N4 O3 S -2.8555","Ionization mode":"-","Mass":"305.9856","Retention Time":"2.8555","Score":"29.82","KEGG ID":"","MS1 Composite Spectrum":"(304.9784, 3148.57)(305.98, 994.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H2 N4 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H26 Cl2 N2 O3 S4","Annotations":"[ C14 H26 Cl2 N2 O3 S4, overall=35.71, db=0.00, mfg=71.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H26 Cl2 N2 O3 S4","Ionization mode":"-","Mass":"468.0204","Retention Time":"1.427","Score":"35.71","KEGG ID":"","MS1 Composite Spectrum":"(467.0146, 2621.88)(468.0167, 894.48)(469.0075, 2278.05)(513.0205, 1120.59)(514.0235, 655.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H26 Cl2 N2 O3 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H3 N O2 S3","Annotations":"[ C14 H3 N O2 S3, overall=42.20, db=0.00, mfg=84.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H3 N O2 S3","Ionization mode":"-","Mass":"312.9322","Retention Time":"0.954","Score":"42.2","KEGG ID":"","MS1 Composite Spectrum":"(311.9247, 7815.69)(312.9285, 1179.49)(313.9319, 965.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H3 N O2 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H3 N S3 -2.0055","Annotations":"[ C14 H3 N S3, overall=46.99, db=0.00, mfg=93.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H3 N S3 -2.0055","Ionization mode":"-","Mass":"280.942","Retention Time":"2.0055","Score":"46.99","KEGG ID":"","MS1 Composite Spectrum":"(279.9347, 3708.06)(280.937, 555.49)(281.9313, 564.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H3 N S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H5 N3 O8","Annotations":"[ C14 H5 N3 O8, overall=41.11, db=0.00, mfg=82.23 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H5 N3 O8","Ionization mode":"-","Mass":"343.0068","Retention Time":"7.774","Score":"41.11","KEGG ID":"","MS1 Composite Spectrum":"(341.9995, 4662.27)(343.0031, 687.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H5 N3 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H9 Cl N7 O6 S4","Annotations":"[ C14 H9 Cl N7 O6 S4, overall=34.99, db=0.00, mfg=69.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H9 Cl N7 O6 S4","Ionization mode":"-","Mass":"533.916","Retention Time":"1.4254999","Score":"34.99","KEGG ID":"","MS1 Composite Spectrum":"(532.9088, 19134.59)(533.9222, 5942.79)(534.9057, 11552.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl N7 O6 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H10 Cl N O7 S3","Annotations":"[ C15 H10 Cl N O7 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H10 Cl N O7 S3","Ionization mode":"-","Mass":"446.9303","Retention Time":"1.426","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(445.92, 837.5)(491.929, 3318.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H10 Cl N O7 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H10 N5 O12","Annotations":"[ C15 H10 N5 O12, overall=37.96, db=0.00, mfg=75.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H10 N5 O12","Ionization mode":"-","Mass":"452.0319","Retention Time":"1.5135","Score":"37.96","KEGG ID":"","MS1 Composite Spectrum":"(451.0246, 9242.66)(452.0293, 2070.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H10 N5 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H18 N2 O2 -2.1635","Annotations":"[ C15 H18 N2 O2, overall=35.29, db=0.00, mfg=70.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H18 N2 O2 -2.1635","Ionization mode":"-","Mass":"258.137","Retention Time":"2.1635","Score":"35.29","KEGG ID":"","MS1 Composite Spectrum":"(257.1312, 1727.17)(303.1351, 4718.84)(304.1373, 1316.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H18 N2 O2 -2.4250002","Annotations":"[ C15 H18 N2 O2, overall=40.94, db=0.00, mfg=81.89 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H18 N2 O2 -2.4250002","Ionization mode":"-","Mass":"258.1368","Retention Time":"2.4250002","Score":"40.94","KEGG ID":"","MS1 Composite Spectrum":"(257.13, 1716.39)(317.1501, 3451.76)(318.1523, 1411.27)(303.1349, 3234.31)(304.14, 575.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H2 Cl N3 O3 S","Annotations":"[ C15 H2 Cl N3 O3 S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H2 Cl N3 O3 S","Ionization mode":"-","Mass":"338.9496","Retention Time":"1.2295","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(337.9394, 2190.11)(338.938, 1198.3)(339.9275, 1371.9)(383.9487, 5388.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H2 Cl N3 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H2 N O4","Annotations":"[ C15 H2 N O4, overall=41.83, db=0.00, mfg=83.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H2 N O4","Ionization mode":"-","Mass":"259.9992","Retention Time":"0.78","Score":"41.83","KEGG ID":"","MS1 Composite Spectrum":"(258.9919, 11067.86)(259.9954, 1847.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H2 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H29 Cl O12","Annotations":"[ C15 H29 Cl O12, overall=44.57, db=0.00, mfg=89.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H29 Cl O12","Ionization mode":"-","Mass":"436.1344","Retention Time":"5.5369997","Score":"44.57","KEGG ID":"","MS1 Composite Spectrum":"(435.1274, 4493.42)(436.1308, 935.96)(437.1242, 1797.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H29 Cl O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H3 N2 O","Annotations":"[ C15 H3 N2 O, overall=41.19, db=0.00, mfg=82.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H3 N2 O","Ionization mode":"-","Mass":"227.0252","Retention Time":"0.912","Score":"41.19","KEGG ID":"","MS1 Composite Spectrum":"(226.0179, 7482.39)(227.0196, 1110.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H3 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H4 Cl N4 S3","Annotations":"[ C15 H4 Cl N4 S3, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H4 Cl N4 S3","Ionization mode":"-","Mass":"370.9295","Retention Time":"1.698","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(405.898, 2392.08)(369.9246, 1320.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H4 Cl N4 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H8 N O12 S5","Annotations":"[ C15 H8 N O12 S5, overall=42.90, db=0.00, mfg=85.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H8 N O12 S5","Ionization mode":"-","Mass":"553.8655","Retention Time":"5.7460003","Score":"42.9","KEGG ID":"","MS1 Composite Spectrum":"(552.8569, 4496.47)(553.8597, 916.72)(554.8613, 1240.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H8 N O12 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H9 Cl N O6","Annotations":"[ C15 H9 Cl N O6, overall=24.83, db=0.00, mfg=49.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H9 Cl N O6","Ionization mode":"-","Mass":"334.0152","Retention Time":"2.2315","Score":"24.83","KEGG ID":"","MS1 Composite Spectrum":"(333.008, 2972.55)(334.0004, 1038.13)(334.9944, 1431.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H9 Cl N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H16 N9 O","Annotations":"[ C16 H16 N9 O, overall=36.62, db=0.00, mfg=73.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H16 N9 O","Ionization mode":"-","Mass":"350.1475","Retention Time":"1.329","Score":"36.62","KEGG ID":"","MS1 Composite Spectrum":"(385.1167, 1054.18)(349.1403, 4506.85)(350.1441, 1295.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 N9 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H22 N2 O4 -2.8815","Annotations":"[ C16 H22 N2 O4, overall=40.15, db=0.00, mfg=80.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H22 N2 O4 -2.8815","Ionization mode":"-","Mass":"306.1577","Retention Time":"2.8815","Score":"40.15","KEGG ID":"","MS1 Composite Spectrum":"(341.127, 2443.06)(342.1298, 777.69)(343.1265, 1353.85)(305.1501, 9641.78)(306.1535, 2199.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H27 Cl3 N3 O14 S","Annotations":"[ C16 H27 Cl3 N3 O14 S, overall=44.75, db=0.00, mfg=89.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H27 Cl3 N3 O14 S","Ionization mode":"-","Mass":"622.0271","Retention Time":"1.4195","Score":"44.75","KEGG ID":"","MS1 Composite Spectrum":"(621.0199, 5862.61)(622.0249, 1246.43)(623.019, 5683.08)(624.023, 1616.75)(625.0151, 2600.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 Cl3 N3 O14 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 Cl3 O11 S5","Annotations":"[ C16 H3 Cl3 O11 S5, overall=23.59, db=0.00, mfg=47.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 Cl3 O11 S5","Ionization mode":"-","Mass":"635.7336","Retention Time":"5.771","Score":"23.59","KEGG ID":"","MS1 Composite Spectrum":"(1316.4598, 723.58)(1317.4543, 606.08)(1318.4711, 562.16)(634.7277, 1289.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 Cl3 O11 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H31 N4 O13 S3","Annotations":"[ C16 H31 N4 O13 S3, overall=45.54, db=0.00, mfg=91.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H31 N4 O13 S3","Ionization mode":"-","Mass":"583.1052","Retention Time":"0.9525","Score":"45.54","KEGG ID":"","MS1 Composite Spectrum":"(582.0979, 9134.52)(583.0975, 1753.4)(584.0968, 1727.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 N4 O13 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H8 N O3","Annotations":"[ C16 H8 N O3, overall=41.65, db=0.00, mfg=83.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H8 N O3","Ionization mode":"-","Mass":"262.0516","Retention Time":"2.6145","Score":"41.65","KEGG ID":"","MS1 Composite Spectrum":"(261.0439, 3922.27)(262.046, 688.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H8 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H N2 O S","Annotations":"[ C17 H N2 O S, overall=33.46, db=0.00, mfg=66.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H N2 O S","Ionization mode":"-","Mass":"280.9802","Retention Time":"1.211","Score":"33.46","KEGG ID":"","MS1 Composite Spectrum":"(279.9729, 3147.24)(280.9762, 873.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H16 Cl2 O6","Annotations":"[ C17 H16 Cl2 O6, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H16 Cl2 O6","Ionization mode":"-","Mass":"386.0322","Retention Time":"1.189","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(421.0018, 1157.06)(385.0245, 2029.94)(431.0311, 1817.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 Cl2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H18 N2 S3","Annotations":"[ C17 H18 N2 S3, overall=45.33, db=0.00, mfg=90.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H18 N2 S3","Ionization mode":"-","Mass":"346.0616","Retention Time":"1.2595","Score":"45.33","KEGG ID":"","MS1 Composite Spectrum":"(381.031, 641.44)(345.0544, 6337.26)(346.0578, 1339.74)(347.0539, 994.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 N2 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H2 N2 O S3","Annotations":"[ C17 H2 N2 O S3, overall=34.55, db=0.00, mfg=69.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 N2 O S3","Ionization mode":"-","Mass":"345.9324","Retention Time":"0.89199996","Score":"34.55","KEGG ID":"","MS1 Composite Spectrum":"(344.9252, 4745.09)(345.9338, 1405.24)(346.9265, 885.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 N2 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H29 N O6 S3","Annotations":"[ C17 H29 N O6 S3, overall=38.35, db=0.00, mfg=76.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H29 N O6 S3","Ionization mode":"-","Mass":"439.1138","Retention Time":"1.162","Score":"38.35","KEGG ID":"","MS1 Composite Spectrum":"(438.1066, 5829.84)(439.1152, 1056.83)(440.1169, 959.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H29 N O6 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H3 N O S3","Annotations":"[ C17 H3 N O S3, overall=45.50, db=0.00, mfg=91.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H3 N O S3","Ionization mode":"-","Mass":"332.9359","Retention Time":"1.4305","Score":"45.5","KEGG ID":"","MS1 Composite Spectrum":"(331.926, 1906.48)(332.9249, 658.16)(391.9504, 1200.81)(377.9348, 6503.58)(378.9378, 1290.94)(379.9347, 818.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H3 N O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H36 N13 O S","Annotations":"[ C17 H36 N13 O S, overall=46.94, db=0.00, mfg=93.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H36 N13 O S","Ionization mode":"-","Mass":"470.2878","Retention Time":"2.366","Score":"46.94","KEGG ID":"","MS1 Composite Spectrum":"(505.2575, 4765.72)(506.2611, 1515.73)(507.2554, 1899.7)(469.2804, 9402.05)(470.2841, 2638.33)(471.2798, 775.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H36 N13 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H6 N O5","Annotations":"[ C17 H6 N O5, overall=41.82, db=0.00, mfg=83.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H6 N O5","Ionization mode":"-","Mass":"304.0249","Retention Time":"1.1025","Score":"41.82","KEGG ID":"","MS1 Composite Spectrum":"(303.0176, 11794.98)(304.0215, 1946.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H6 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H6 N2 O18 S2 -5.6850004","Annotations":"[ C17 H6 N2 O18 S2, overall=30.48, db=0.00, mfg=60.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H6 N2 O18 S2 -5.6850004","Ionization mode":"-","Mass":"589.9043","Retention Time":"5.6850004","Score":"30.48","KEGG ID":"","MS1 Composite Spectrum":"(1178.789, 874.72)(588.8977, 21067.15)(589.9017, 2983.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H6 N2 O18 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H7 Cl O18 -1.0304999","Annotations":"[ C17 H7 Cl O18, overall=44.78, db=0.00, mfg=89.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H7 Cl O18 -1.0304999","Ionization mode":"-","Mass":"533.9326","Retention Time":"1.0304999","Score":"44.78","KEGG ID":"","MS1 Composite Spectrum":"(532.9253, 3474.07)(533.9279, 756.26)(534.9223, 1327.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H7 Cl O18","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H9 N2 O2","Annotations":"[ C17 H9 N2 O2, overall=38.64, db=0.00, mfg=77.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H9 N2 O2","Ionization mode":"-","Mass":"273.0673","Retention Time":"1.9215","Score":"38.64","KEGG ID":"","MS1 Composite Spectrum":"(272.06, 3792.17)(273.0609, 860.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H9 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H Cl N3 O4 S5","Annotations":"[ C18 H Cl N3 O4 S5, overall=37.10, db=0.00, mfg=74.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H Cl N3 O4 S5","Ionization mode":"-","Mass":"517.8256","Retention Time":"5.766","Score":"37.1","KEGG ID":"","MS1 Composite Spectrum":"(516.8183, 3303.93)(517.8246, 682.64)(518.8173, 1585.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H Cl N3 O4 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H10 N3 O6 S4","Annotations":"[ C18 H10 N3 O6 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H10 N3 O6 S4","Ionization mode":"-","Mass":"491.9446","Retention Time":"1.427","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(526.9121, 1572.6)(490.938, 3460.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H10 N3 O6 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H13 Cl N3 O","Annotations":"[ C18 H13 Cl N3 O, overall=38.56, db=0.00, mfg=77.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H13 Cl N3 O","Ionization mode":"-","Mass":"322.0738","Retention Time":"1.5815","Score":"38.56","KEGG ID":"","MS1 Composite Spectrum":"(321.0678, 3321.93)(322.0683, 945.42)(323.0654, 1476.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H13 Cl N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H16 N8 O7 S2","Annotations":"[ C18 H16 N8 O7 S2, overall=47.07, db=0.00, mfg=94.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H16 N8 O7 S2","Ionization mode":"-","Mass":"520.058","Retention Time":"1.4944999","Score":"47.07","KEGG ID":"","MS1 Composite Spectrum":"(519.0505, 10674.22)(520.053, 2695.82)(521.0527, 1402.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 N8 O7 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H2 O S","Annotations":"[ C18 H2 O S, overall=33.35, db=0.00, mfg=66.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H2 O S","Ionization mode":"-","Mass":"265.9825","Retention Time":"1.1895","Score":"33.35","KEGG ID":"","MS1 Composite Spectrum":"(264.9757, 8506.07)(265.9798, 2383.59)(310.9773, 839.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H21 N8 O S4","Annotations":"[ C18 H21 N8 O S4, overall=35.42, db=0.00, mfg=70.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H21 N8 O S4","Ionization mode":"-","Mass":"493.0696","Retention Time":"2.0615","Score":"35.42","KEGG ID":"","MS1 Composite Spectrum":"(492.0631, 2221.16)(493.0629, 744.54)(494.0689, 686.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N8 O S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H28 Cl3 N O4","Annotations":"[ C18 H28 Cl3 N O4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H28 Cl3 N O4","Ionization mode":"-","Mass":"427.1085","Retention Time":"1.6715","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(426.1008, 1781.02)(427.1042, 894.71)(472.1066, 1481.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 Cl3 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H3 N O4","Annotations":"[ C18 H3 N O4, overall=36.06, db=0.00, mfg=72.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H3 N O4","Ionization mode":"-","Mass":"297.0066","Retention Time":"1.8555","Score":"36.06","KEGG ID":"","MS1 Composite Spectrum":"(331.9763, 1030.49)(295.9992, 2767.4)(297.0007, 758.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H3 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H3 N4 O S3","Annotations":"[ C18 H3 N4 O S3, overall=43.39, db=0.00, mfg=86.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H3 N4 O S3","Ionization mode":"-","Mass":"386.9472","Retention Time":"0.8945","Score":"43.39","KEGG ID":"","MS1 Composite Spectrum":"(385.9396, 2485.14)(386.941, 729.2)(387.9349, 515.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H3 N4 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H31 Cl2 N3 O4 S","Annotations":"[ C18 H31 Cl2 N3 O4 S, overall=37.04, db=0.00, mfg=74.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H31 Cl2 N3 O4 S","Ionization mode":"-","Mass":"455.1417","Retention Time":"1.125","Score":"37.04","KEGG ID":"","MS1 Composite Spectrum":"(490.1113, 1787.11)(491.1146, 584.78)(492.1071, 1760.71)(454.1342, 1335.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H31 Cl2 N3 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H32 N9","Annotations":"[ C18 H32 N9, overall=48.12, db=0.00, mfg=96.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H32 N9","Ionization mode":"-","Mass":"374.2779","Retention Time":"5.1105003","Score":"48.12","KEGG ID":"","MS1 Composite Spectrum":"(373.2706, 19347.34)(374.2739, 5197.97)(375.2766, 840.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 N9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H38 N12 O2","Annotations":"[ C18 H38 N12 O2, overall=38.14, db=0.00, mfg=76.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H38 N12 O2","Ionization mode":"-","Mass":"454.3239","Retention Time":"1.1795","Score":"38.14","KEGG ID":"","MS1 Composite Spectrum":"(453.3166, 3161.54)(454.3217, 879.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H38 N12 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H4 N O6","Annotations":"[ C18 H4 N O6, overall=32.13, db=0.00, mfg=64.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H4 N O6","Ionization mode":"-","Mass":"330.0036","Retention Time":"1.592","Score":"32.13","KEGG ID":"","MS1 Composite Spectrum":"(328.9964, 4126.2)(329.998, 1305.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H4 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H40 N3 O3 S4","Annotations":"[ C18 H40 N3 O3 S4, overall=44.18, db=0.00, mfg=88.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H40 N3 O3 S4","Ionization mode":"-","Mass":"474.1941","Retention Time":"6.0585003","Score":"44.18","KEGG ID":"","MS1 Composite Spectrum":"(509.1641, 2062.91)(473.1876, 2217.25)(474.1884, 860.82)(519.1921, 6511.89)(520.1963, 1650.43)(521.1936, 1469.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H40 N3 O3 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H7 Cl N O20 S","Annotations":"[ C18 H7 Cl N O20 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H7 Cl N O20 S","Ionization mode":"-","Mass":"623.8931","Retention Time":"5.6835003","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(1246.7777, 1768.97)(622.8898, 1113.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H7 Cl N O20 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H N O7","Annotations":"[ C19 H N O7, overall=36.22, db=0.00, mfg=72.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H N O7","Ionization mode":"-","Mass":"354.976","Retention Time":"1.369","Score":"36.22","KEGG ID":"","MS1 Composite Spectrum":"(353.9688, 3821.63)(354.9724, 1090.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H N O8 S","Annotations":"[ C19 H N O8 S, overall=39.36, db=0.00, mfg=78.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H N O8 S","Ionization mode":"-","Mass":"402.9426","Retention Time":"0.78999996","Score":"39.36","KEGG ID":"","MS1 Composite Spectrum":"(401.9353, 7249.08)(402.9365, 2525.57)(403.935, 962.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H N O8 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H N2 O4 -2.927","Annotations":"[ C19 H N2 O4, overall=33.59, db=0.00, mfg=67.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H N2 O4 -2.927","Ionization mode":"-","Mass":"320.9925","Retention Time":"2.927","Score":"33.59","KEGG ID":"","MS1 Composite Spectrum":"(319.9853, 12464.53)(320.9975, 3771.37)(321.9911, 1851.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H10 N8 O5","Annotations":"[ C19 H10 N8 O5, overall=38.02, db=0.00, mfg=76.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H10 N8 O5","Ionization mode":"-","Mass":"430.0794","Retention Time":"1.2279999","Score":"38.02","KEGG ID":"","MS1 Composite Spectrum":"(429.0697, 2151.63)(430.0722, 648.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H10 N8 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H13 N14 O4","Annotations":"[ C19 H13 N14 O4, overall=39.57, db=0.00, mfg=79.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H13 N14 O4","Ionization mode":"-","Mass":"501.1242","Retention Time":"1.3245001","Score":"39.57","KEGG ID":"","MS1 Composite Spectrum":"(500.1164, 3170.0)(501.1201, 909.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H13 N14 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H28 Cl2 O","Annotations":"[ C19 H28 Cl2 O, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H28 Cl2 O","Ionization mode":"-","Mass":"342.1538","Retention Time":"1.9560001","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(377.1252, 1336.72)(341.1477, 2084.11)(387.1499, 1253.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 Cl2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H6 Cl N3 O7 S","Annotations":"[ C19 H6 Cl N3 O7 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H6 Cl N3 O7 S","Ionization mode":"-","Mass":"454.9609","Retention Time":"1.4265001","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(489.93, 3998.6)(954.9304, 551.49)(453.9542, 756.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H6 Cl N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 Cl O5","Annotations":"[ C20 Cl O5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 Cl O5","Ionization mode":"-","Mass":"354.9432","Retention Time":"1.5915","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(389.9128, 3626.19)(353.9354, 1382.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 Cl O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H N S","Annotations":"[ C20 H N S, overall=29.36, db=0.00, mfg=58.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H N S","Ionization mode":"-","Mass":"286.9856","Retention Time":"1.4879999","Score":"29.36","KEGG ID":"","MS1 Composite Spectrum":"(285.9783, 2619.1)(286.9742, 729.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H N S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H18 N2 O8","Annotations":"[ C20 H18 N2 O8, overall=47.81, db=0.00, mfg=95.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H18 N2 O8","Ionization mode":"-","Mass":"414.1057","Retention Time":"1.875","Score":"47.81","KEGG ID":"","MS1 Composite Spectrum":"(413.0984, 13073.81)(414.1029, 2970.13)(415.1065, 816.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H3 Cl N2 O12","Annotations":"[ C20 H3 Cl N2 O12, overall=42.47, db=0.00, mfg=84.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H3 Cl N2 O12","Ionization mode":"-","Mass":"497.9366","Retention Time":"1.424","Score":"42.47","KEGG ID":"","MS1 Composite Spectrum":"(496.9293, 9915.92)(497.932, 2720.92)(498.9271, 3599.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H3 Cl N2 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H3 Cl O","Annotations":"[ C20 H3 Cl O, overall=31.99, db=0.00, mfg=63.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H3 Cl O","Ionization mode":"-","Mass":"293.9837","Retention Time":"2.2094998","Score":"31.99","KEGG ID":"","MS1 Composite Spectrum":"(292.9764, 4264.65)(293.9879, 1243.73)(294.9845, 1839.46)(338.9806, 880.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H3 Cl O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H3 N2 O4 -2.9275","Annotations":"[ C20 H3 N2 O4, overall=36.89, db=0.00, mfg=73.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H3 N2 O4 -2.9275","Ionization mode":"-","Mass":"335.008","Retention Time":"2.9275","Score":"36.89","KEGG ID":"","MS1 Composite Spectrum":"(334.0007, 3524.03)(335.0035, 967.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H3 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H30 N20","Annotations":"[ C20 H30 N20, overall=40.18, db=0.00, mfg=80.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H30 N20","Ionization mode":"-","Mass":"550.2958","Retention Time":"0.98","Score":"40.18","KEGG ID":"","MS1 Composite Spectrum":"(549.2888, 6588.22)(550.2918, 2108.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N20","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H32 N O S3","Annotations":"[ C20 H32 N O S3, overall=39.70, db=0.00, mfg=79.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H32 N O S3","Ionization mode":"-","Mass":"398.1652","Retention Time":"2.46","Score":"39.7","KEGG ID":"","MS1 Composite Spectrum":"(397.1579, 3612.14)(398.1618, 1369.15)(399.1556, 823.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 N O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H35 Cl N2 O19 S5","Annotations":"[ C20 H35 Cl N2 O19 S5, overall=36.93, db=0.00, mfg=73.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H35 Cl N2 O19 S5","Ionization mode":"-","Mass":"802.0128","Retention Time":"1.4254999","Score":"36.93","KEGG ID":"","MS1 Composite Spectrum":"(801.0056, 2368.63)(802.0076, 1040.93)(803.0023, 1872.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H35 Cl N2 O19 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H5 N O7","Annotations":"[ C20 H5 N O7, overall=37.78, db=0.00, mfg=75.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H5 N O7","Ionization mode":"-","Mass":"371.0064","Retention Time":"1.5929999","Score":"37.78","KEGG ID":"","MS1 Composite Spectrum":"(369.9991, 6312.49)(371.0015, 1783.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H5 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H5 N4 O7 S","Annotations":"[ C20 H5 N4 O7 S, overall=40.77, db=0.00, mfg=81.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H5 N4 O7 S","Ionization mode":"-","Mass":"444.9862","Retention Time":"1.482","Score":"40.77","KEGG ID":"","MS1 Composite Spectrum":"(443.9789, 8282.86)(444.9892, 2512.39)(445.9814, 998.49)(489.9853, 1296.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H5 N4 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C20 N2 O5","Annotations":"[ C20 N2 O5, overall=44.94, db=0.00, mfg=89.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 N2 O5","Ionization mode":"-","Mass":"347.9809","Retention Time":"1.8745","Score":"44.94","KEGG ID":"","MS1 Composite Spectrum":"(382.9501, 660.09)(346.9735, 5167.0)(347.9751, 1383.72)(348.9794, 749.05)(406.9942, 6029.39)(407.9962, 2194.3)(408.9994, 691.49)(392.9791, 17466.67)(393.9813, 4655.15)(394.9816, 1562.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H15 Cl N5 O14","Annotations":"[ C21 H15 Cl N5 O14, overall=39.03, db=0.00, mfg=78.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H15 Cl N5 O14","Ionization mode":"-","Mass":"596.0302","Retention Time":"1.418","Score":"39.03","KEGG ID":"","MS1 Composite Spectrum":"(595.023, 4225.01)(596.0297, 1224.46)(597.0217, 1844.16)(641.0279, 915.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 Cl N5 O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H15 N17 O8","Annotations":"[ C21 H15 N17 O8, overall=36.99, db=0.00, mfg=73.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H15 N17 O8","Ionization mode":"-","Mass":"633.1276","Retention Time":"1.4855","Score":"36.99","KEGG ID":"","MS1 Composite Spectrum":"(632.1201, 3217.92)(633.1237, 1040.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H15 N17 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H20 O14 S2","Annotations":"[ C21 H20 O14 S2, overall=47.41, db=0.00, mfg=94.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H20 O14 S2","Ionization mode":"-","Mass":"560.0293","Retention Time":"0.9525","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(559.022, 6756.72)(560.0257, 1431.24)(561.0207, 1056.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 O14 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H27 N12 O3","Annotations":"[ C21 H27 N12 O3, overall=38.36, db=0.00, mfg=76.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H27 N12 O3","Ionization mode":"-","Mass":"495.2337","Retention Time":"1.0525","Score":"38.36","KEGG ID":"","MS1 Composite Spectrum":"(494.2264, 3417.59)(495.2271, 1087.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H27 N12 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H29 Cl2 N O2 S2","Annotations":"[ C21 H29 Cl2 N O2 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H29 Cl2 N O2 S2","Ionization mode":"-","Mass":"461.1004","Retention Time":"1.9554999","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(460.0944, 1046.17)(520.1192, 753.38)(506.0987, 1869.3)(507.1093, 999.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H29 Cl2 N O2 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H34 S3","Annotations":"[ C21 H34 S3, overall=37.74, db=0.00, mfg=75.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H34 S3","Ionization mode":"-","Mass":"382.1803","Retention Time":"0.913","Score":"37.74","KEGG ID":"","MS1 Composite Spectrum":"(381.1739, 6128.69)(382.1759, 2041.53)(383.1787, 1554.71)(427.1794, 2336.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H52 N7 O4 S5","Annotations":"[ C21 H52 N7 O4 S5, overall=37.57, db=0.00, mfg=75.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H52 N7 O4 S5","Ionization mode":"-","Mass":"626.2707","Retention Time":"3.2545","Score":"37.57","KEGG ID":"","MS1 Composite Spectrum":"(625.2636, 4404.1)(626.264, 1566.02)(627.2495, 1444.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H52 N7 O4 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H Cl N3 O19 S5","Annotations":"[ C22 H Cl N3 O19 S5, overall=29.91, db=0.00, mfg=59.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H Cl N3 O19 S5","Ionization mode":"-","Mass":"805.7474","Retention Time":"5.763","Score":"29.91","KEGG ID":"","MS1 Composite Spectrum":"(804.7401, 2839.37)(805.7377, 872.3)(806.7394, 1162.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H Cl N3 O19 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H11 N O11","Annotations":"[ C22 H11 N O11, overall=38.50, db=0.00, mfg=77.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H11 N O11","Ionization mode":"-","Mass":"465.0336","Retention Time":"2.6055","Score":"38.5","KEGG ID":"","MS1 Composite Spectrum":"(464.0257, 4316.33)(465.0303, 1196.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H11 N O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H2 O14 S","Annotations":"[ C22 H2 O14 S, overall=31.51, db=0.00, mfg=63.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H2 O14 S","Ionization mode":"-","Mass":"521.9165","Retention Time":"5.981","Score":"31.51","KEGG ID":"","MS1 Composite Spectrum":"(520.9092, 5097.4)(521.9114, 677.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H2 O14 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H20 N2 O S5","Annotations":"[ C22 H20 N2 O S5, overall=32.74, db=0.00, mfg=65.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H20 N2 O S5","Ionization mode":"-","Mass":"488.0205","Retention Time":"1.427","Score":"32.74","KEGG ID":"","MS1 Composite Spectrum":"(487.0133, 2122.16)(488.0022, 982.92)(489.0097, 713.53)(533.0189, 876.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 N2 O S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H21 N2 O S","Annotations":"[ C22 H21 N2 O S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H21 N2 O S","Ionization mode":"-","Mass":"361.1372","Retention Time":"3.738","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(396.1069, 1500.96)(360.1288, 1706.01)(406.1352, 709.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H21 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H N O S","Annotations":"[ C23 H N O S, overall=33.07, db=0.00, mfg=66.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H N O S","Ionization mode":"-","Mass":"338.9792","Retention Time":"1.2705","Score":"33.07","KEGG ID":"","MS1 Composite Spectrum":"(337.9719, 2890.8)(338.9735, 874.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H N O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H N2 O S -1.9805","Annotations":"[ C23 H N2 O S, overall=35.63, db=0.00, mfg=71.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H N2 O S -1.9805","Ionization mode":"-","Mass":"352.9818","Retention Time":"1.9805","Score":"35.63","KEGG ID":"","MS1 Composite Spectrum":"(351.9745, 4035.29)(352.9761, 1056.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H29 N15 O","Annotations":"[ C23 H29 N15 O, overall=38.87, db=0.00, mfg=77.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H29 N15 O","Ionization mode":"-","Mass":"531.2678","Retention Time":"1.4745","Score":"38.87","KEGG ID":"","MS1 Composite Spectrum":"(530.2606, 4928.37)(531.2636, 1737.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 N15 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H30 N14","Annotations":"[ C23 H30 N14, overall=40.41, db=0.00, mfg=80.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H30 N14","Ionization mode":"-","Mass":"502.277","Retention Time":"3.8115","Score":"40.41","KEGG ID":"","MS1 Composite Spectrum":"(501.2698, 3053.05)(502.2735, 940.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H30 N14 -4.318","Annotations":"[ C23 H30 N14, overall=32.89, db=0.00, mfg=65.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H30 N14 -4.318","Ionization mode":"-","Mass":"502.277","Retention Time":"4.318","Score":"32.89","KEGG ID":"","MS1 Composite Spectrum":"(501.2697, 1962.61)(502.273, 860.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H39 N5 O15 S2","Annotations":"[ C23 H39 N5 O15 S2, overall=44.77, db=0.00, mfg=89.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H39 N5 O15 S2","Ionization mode":"-","Mass":"689.1875","Retention Time":"1.901","Score":"44.77","KEGG ID":"","MS1 Composite Spectrum":"(688.1802, 3003.42)(689.1843, 958.47)(690.1838, 612.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H39 N5 O15 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H40 Cl N O7 S4","Annotations":"[ C23 H40 Cl N O7 S4, overall=45.82, db=0.00, mfg=91.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H40 Cl N O7 S4","Ionization mode":"-","Mass":"605.1375","Retention Time":"3.256","Score":"45.82","KEGG ID":"","MS1 Composite Spectrum":"(640.1067, 6752.48)(641.1116, 2166.04)(642.1045, 6532.5)(643.1097, 1778.21)(644.1028, 2051.01)(604.13, 3839.24)(605.1346, 1677.45)(606.1287, 2441.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 Cl N O7 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H10 O6 S4","Annotations":"[ C24 H10 O6 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H10 O6 S4","Ionization mode":"-","Mass":"521.9362","Retention Time":"1.427","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(520.9296, 1036.64)(580.9499, 2076.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H10 O6 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H13 N","Annotations":"[ C24 H13 N, overall=40.74, db=0.00, mfg=81.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H13 N","Ionization mode":"-","Mass":"315.1038","Retention Time":"2.9390001","Score":"40.74","KEGG ID":"","MS1 Composite Spectrum":"(314.0965, 5458.07)(315.0998, 1421.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H13 N","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H18 Cl N4 O4","Annotations":"[ C24 H18 Cl N4 O4, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H18 Cl N4 O4","Ionization mode":"-","Mass":"461.1013","Retention Time":"1.8610001","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(460.0943, 932.07)(520.115, 1083.2)(521.1269, 717.89)(506.0997, 1616.04)(507.1064, 889.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H18 Cl N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H26 Cl N6 O5 S","Annotations":"[ C24 H26 Cl N6 O5 S, overall=31.88, db=0.00, mfg=63.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H26 Cl N6 O5 S","Ionization mode":"-","Mass":"545.1351","Retention Time":"1.5185","Score":"31.88","KEGG ID":"","MS1 Composite Spectrum":"(544.1278, 3347.06)(545.1326, 1015.05)(546.1429, 1424.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H26 Cl N6 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H36 N7 O4","Annotations":"[ C24 H36 N7 O4, overall=49.58, db=0.00, mfg=99.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H36 N7 O4","Ionization mode":"-","Mass":"486.2825","Retention Time":"3.034","Score":"49.58","KEGG ID":"","MS1 Composite Spectrum":"(521.2519, 6337.25)(522.2548, 1742.28)(523.2504, 2298.74)(524.2519, 356.69)(485.2751, 36289.29)(486.2784, 10659.94)(487.281, 2096.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H36 N7 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H48 Cl2 N2 S","Annotations":"[ C24 H48 Cl2 N2 S, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H48 Cl2 N2 S","Ionization mode":"-","Mass":"466.293","Retention Time":"2.6339998","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(501.261, 1074.89)(465.2857, 2008.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H48 Cl2 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H51 N O4","Annotations":"[ C24 H51 N O4, overall=40.87, db=0.00, mfg=81.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H51 N O4","Ionization mode":"-","Mass":"417.3811","Retention Time":"3.7845001","Score":"40.87","KEGG ID":"","MS1 Composite Spectrum":"(416.3738, 5984.54)(417.3775, 1599.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H51 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H7 O11 S2","Annotations":"[ C24 H7 O11 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H7 O11 S2","Ionization mode":"-","Mass":"534.937","Retention Time":"1.4275","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(533.9297, 1033.47)(534.9216, 616.84)(535.9352, 3587.71)(536.9377, 809.68)(537.9328, 3488.52)(538.936, 1230.95)(539.9307, 830.91)(593.9568, 852.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H7 O11 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C24:1-OH Sulfatide","Annotations":"C24:1-OH Sulfatide [ C48 H91 N O12 S, overall=61.43, db=61.43, Lipid ID=LMSP06020016, METLIN ID=41632 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24:1-OH Sulfatide","Ionization mode":"-","Mass":"905.6249","Retention Time":"0.97","Score":"61.43","KEGG ID":"","MS1 Composite Spectrum":"(904.6191, 1579.11)(905.6221, 1025.56)(906.6297, 1360.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H91 N O12 S","Frequency":"2","HMP ID":"","LMP ID":"LMSP06020016"},{"Metabolite":"C25 H20 Cl2 N3 O11 S","Annotations":"[ C25 H20 Cl2 N3 O11 S, overall=37.35, db=0.00, mfg=74.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H20 Cl2 N3 O11 S","Ionization mode":"-","Mass":"640.0189","Retention Time":"1.4175","Score":"37.35","KEGG ID":"","MS1 Composite Spectrum":"(639.0116, 3816.38)(640.0169, 1156.4)(641.0096, 3384.45)(642.0148, 1173.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H20 Cl2 N3 O11 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H34 N7 O2","Annotations":"[ C25 H34 N7 O2, overall=40.54, db=0.00, mfg=81.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H34 N7 O2","Ionization mode":"-","Mass":"464.2768","Retention Time":"1.6475","Score":"40.54","KEGG ID":"","MS1 Composite Spectrum":"(499.2458, 1133.95)(463.2697, 4846.97)(464.2727, 1516.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N7 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H34 N7 O3","Annotations":"[ C25 H34 N7 O3, overall=44.58, db=0.00, mfg=89.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H34 N7 O3","Ionization mode":"-","Mass":"480.2715","Retention Time":"2.2845001","Score":"44.58","KEGG ID":"","MS1 Composite Spectrum":"(515.2408, 1022.13)(479.2642, 8870.23)(480.268, 3270.94)(481.2762, 378.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N7 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H35 N5 O4","Annotations":"[ C25 H35 N5 O4, overall=33.18, db=0.00, mfg=66.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H35 N5 O4","Ionization mode":"-","Mass":"469.2672","Retention Time":"1.4005","Score":"33.18","KEGG ID":"","MS1 Composite Spectrum":"(468.26, 3634.91)(469.2688, 1291.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H45 N2 O S5","Annotations":"[ C25 H45 N2 O S5, overall=37.33, db=0.00, mfg=74.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H45 N2 O S5","Ionization mode":"-","Mass":"549.2152","Retention Time":"1.5255","Score":"37.33","KEGG ID":"","MS1 Composite Spectrum":"(548.2075, 3618.55)(549.2087, 1755.42)(550.2027, 1320.32)(608.2288, 1221.24)(594.2129, 2952.13)(595.2193, 1295.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H45 N2 O S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H55 Cl N6 O2 S4","Annotations":"[ C25 H55 Cl N6 O2 S4, overall=32.16, db=0.00, mfg=64.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H55 Cl N6 O2 S4","Ionization mode":"-","Mass":"634.3008","Retention Time":"2.1325002","Score":"32.16","KEGG ID":"","MS1 Composite Spectrum":"(633.2935, 1929.81)(634.2964, 927.2)(635.2766, 1389.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H55 Cl N6 O2 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H23 N14 O3","Annotations":"[ C26 H23 N14 O3, overall=32.16, db=0.00, mfg=64.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H23 N14 O3","Ionization mode":"-","Mass":"579.2094","Retention Time":"1.1145","Score":"32.16","KEGG ID":"","MS1 Composite Spectrum":"(578.2021, 1486.02)(579.1935, 550.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H23 N14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H30 N28 O3","Annotations":"[ C26 H30 N28 O3, overall=37.98, db=0.00, mfg=75.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H30 N28 O3","Ionization mode":"-","Mass":"782.3054","Retention Time":"6.455","Score":"37.98","KEGG ID":"","MS1 Composite Spectrum":"(781.2983, 2906.82)(782.3001, 1112.73)(827.3029, 1119.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H30 N28 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H32 N20 O2","Annotations":"[ C26 H32 N20 O2, overall=36.26, db=0.00, mfg=72.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H32 N20 O2","Ionization mode":"-","Mass":"656.3011","Retention Time":"1.5295","Score":"36.26","KEGG ID":"","MS1 Composite Spectrum":"(655.2939, 2266.72)(656.2981, 915.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 N20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H33 Cl O7","Annotations":"[ C26 H33 Cl O7, overall=39.06, db=0.00, mfg=78.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H33 Cl O7","Ionization mode":"-","Mass":"492.1907","Retention Time":"1.1745","Score":"39.06","KEGG ID":"","MS1 Composite Spectrum":"(491.1827, 8389.56)(492.1877, 2902.36)(493.1828, 3729.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H33 Cl O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H38 N10 O3 S2","Annotations":"[ C26 H38 N10 O3 S2, overall=47.01, db=0.00, mfg=94.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H38 N10 O3 S2","Ionization mode":"-","Mass":"602.2565","Retention Time":"1.903","Score":"47.01","KEGG ID":"","MS1 Composite Spectrum":"(601.2492, 3651.08)(602.2517, 1379.86)(603.2493, 616.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 N10 O3 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H40 O8 -1.9005","Annotations":"[ C26 H40 O8, overall=49.73, db=0.00, mfg=99.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H40 O8 -1.9005","Ionization mode":"-","Mass":"480.272","Retention Time":"1.9005","Score":"49.73","KEGG ID":"","MS1 Composite Spectrum":"(959.5371, 21173.8)(960.5406, 12192.27)(961.5439, 3661.06)(962.5465, 862.59)(515.2409, 26706.69)(516.2451, 7277.66)(517.2391, 9855.39)(518.2421, 2718.77)(519.2439, 425.71)(479.2648, 221867.78)(480.2681, 60492.63)(481.2709, 11824.01)(482.2743, 1535.72)(483.2906, 126.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H43 N7 O3 S2","Annotations":"[ C26 H43 N7 O3 S2, overall=47.53, db=0.00, mfg=95.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H43 N7 O3 S2","Ionization mode":"-","Mass":"565.2861","Retention Time":"3.2554998","Score":"47.53","KEGG ID":"","MS1 Composite Spectrum":"(600.255, 1143.6)(564.2793, 7476.96)(565.282, 2308.23)(566.2784, 816.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H43 N7 O3 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H50 N11 O4 S2","Annotations":"[ C26 H50 N11 O4 S2, overall=46.12, db=0.00, mfg=92.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H50 N11 O4 S2","Ionization mode":"-","Mass":"644.3486","Retention Time":"2.0054998","Score":"46.12","KEGG ID":"","MS1 Composite Spectrum":"(643.3413, 4148.12)(644.3452, 1572.53)(645.3399, 795.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H50 N11 O4 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H29 Cl N16 O2","Annotations":"[ C27 H29 Cl N16 O2, overall=38.66, db=0.00, mfg=77.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H29 Cl N16 O2","Ionization mode":"-","Mass":"644.2342","Retention Time":"1.112","Score":"38.66","KEGG ID":"","MS1 Composite Spectrum":"(643.2276, 1628.88)(644.2291, 776.73)(645.2252, 733.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 Cl N16 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H31 Cl2 N2 S3","Annotations":"[ C27 H31 Cl2 N2 S3, overall=40.66, db=0.00, mfg=81.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H31 Cl2 N2 S3","Ionization mode":"-","Mass":"549.1016","Retention Time":"1.1819999","Score":"40.66","KEGG ID":"","MS1 Composite Spectrum":"(548.0943, 3206.65)(549.0986, 1447.2)(550.0928, 3023.24)(551.0971, 483.23)(552.0921, 1061.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H31 Cl2 N2 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H39 Cl N3 O3","Annotations":"[ C27 H39 Cl N3 O3, overall=30.14, db=0.00, mfg=60.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H39 Cl N3 O3","Ionization mode":"-","Mass":"488.263","Retention Time":"1.674","Score":"30.14","KEGG ID":"","MS1 Composite Spectrum":"(487.2561, 2665.09)(488.2635, 1218.5)(489.2698, 1119.42)(547.2764, 1587.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 Cl N3 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H40 N7 O3","Annotations":"[ C27 H40 N7 O3, overall=40.71, db=0.00, mfg=81.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H40 N7 O3","Ionization mode":"-","Mass":"510.3195","Retention Time":"2.1104999","Score":"40.71","KEGG ID":"","MS1 Composite Spectrum":"(545.2895, 2756.5)(546.2915, 1036.97)(547.2879, 1117.69)(509.3112, 3133.64)(510.315, 1073.11)(511.3236, 927.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H40 N7 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H42 N10 O2","Annotations":"[ C27 H42 N10 O2, overall=33.87, db=0.00, mfg=67.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H42 N10 O2","Ionization mode":"-","Mass":"538.3491","Retention Time":"1.4625001","Score":"33.87","KEGG ID":"","MS1 Composite Spectrum":"(537.3418, 2867.97)(538.3458, 1266.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 N10 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H43 Cl N6","Annotations":"[ C27 H43 Cl N6, overall=32.66, db=0.00, mfg=65.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H43 Cl N6","Ionization mode":"-","Mass":"486.3201","Retention Time":"1.4025","Score":"32.66","KEGG ID":"","MS1 Composite Spectrum":"(485.3128, 2391.16)(486.3145, 1075.49)(487.3244, 1255.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 Cl N6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H52 O2 S2","Annotations":"[ C27 H52 O2 S2, overall=38.14, db=0.00, mfg=76.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H52 O2 S2","Ionization mode":"-","Mass":"472.3338","Retention Time":"1.1470001","Score":"38.14","KEGG ID":"","MS1 Composite Spectrum":"(471.3317, 2916.02)(472.3425, 1160.47)(473.3316, 678.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H52 O2 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H56 N6 O12 S5","Annotations":"[ C27 H56 N6 O12 S5, overall=36.06, db=0.00, mfg=72.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H56 N6 O12 S5","Ionization mode":"-","Mass":"816.255","Retention Time":"5.9965","Score":"36.06","KEGG ID":"","MS1 Composite Spectrum":"(815.2477, 3945.47)(816.2504, 1526.31)(817.2631, 1263.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H56 N6 O12 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H S -2.856","Annotations":"[ C28 H S, overall=30.31, db=0.00, mfg=60.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H S -2.856","Ionization mode":"-","Mass":"368.9774","Retention Time":"2.856","Score":"30.31","KEGG ID":"","MS1 Composite Spectrum":"(367.9702, 2398.45)(368.9802, 774.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H2 Cl S","Annotations":"[ C28 H2 Cl S, overall=35.86, db=0.00, mfg=71.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H2 Cl S","Ionization mode":"-","Mass":"404.9575","Retention Time":"1.5209999","Score":"35.86","KEGG ID":"","MS1 Composite Spectrum":"(403.9512, 3112.4)(404.9565, 832.4)(405.9427, 1159.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H2 Cl S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H9 N7 O","Annotations":"[ C28 H9 N7 O, overall=35.03, db=0.00, mfg=70.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H9 N7 O","Ionization mode":"-","Mass":"459.0865","Retention Time":"2.0065","Score":"35.03","KEGG ID":"","MS1 Composite Spectrum":"(458.0788, 1858.42)(459.0816, 938.34)(518.1002, 1328.65)(519.0995, 718.73)(504.0848, 3045.9)(505.0864, 1268.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H9 N7 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H11 N O2 S2","Annotations":"[ C29 H11 N O2 S2, overall=42.73, db=0.00, mfg=85.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H11 N O2 S2","Ionization mode":"-","Mass":"469.022","Retention Time":"1.702","Score":"42.73","KEGG ID":"","MS1 Composite Spectrum":"(468.0146, 4966.97)(469.0179, 1842.4)(470.0245, 784.16)(514.0214, 800.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H11 N O2 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H11 N7 O3","Annotations":"[ C29 H11 N7 O3, overall=30.83, db=0.00, mfg=61.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H11 N7 O3","Ionization mode":"-","Mass":"505.092","Retention Time":"2.0915","Score":"30.83","KEGG ID":"","MS1 Composite Spectrum":"(504.0847, 2081.68)(505.087, 1100.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H11 N7 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H16 N17","Annotations":"[ C29 H16 N17, overall=38.13, db=0.00, mfg=76.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H16 N17","Ionization mode":"-","Mass":"602.1782","Retention Time":"3.2545","Score":"38.13","KEGG ID":"","MS1 Composite Spectrum":"(601.1706, 3049.71)(602.174, 1156.67)(647.1772, 1696.31)(648.1853, 953.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H16 N17","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H30 N16 O2","Annotations":"[ C29 H30 N16 O2, overall=36.42, db=0.00, mfg=72.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H30 N16 O2","Ionization mode":"-","Mass":"634.2735","Retention Time":"5.991","Score":"36.42","KEGG ID":"","MS1 Composite Spectrum":"(633.2667, 1398.71)(634.2718, 1074.63)(679.2722, 6101.78)(680.2755, 2540.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N16 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H36 N20 O14","Annotations":"[ C29 H36 N20 O14, overall=30.72, db=0.00, mfg=61.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H36 N20 O14","Ionization mode":"-","Mass":"888.2724","Retention Time":"5.947","Score":"30.72","KEGG ID":"","MS1 Composite Spectrum":"(887.2651, 2140.61)(888.2644, 1066.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 N20 O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H39 N25 O3","Annotations":"[ C29 H39 N25 O3, overall=37.35, db=0.00, mfg=74.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H39 N25 O3","Ionization mode":"-","Mass":"785.3671","Retention Time":"1.516","Score":"37.35","KEGG ID":"","MS1 Composite Spectrum":"(784.3599, 4770.07)(785.3615, 1809.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H39 N25 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H5 N5 O3","Annotations":"[ C29 H5 N5 O3, overall=31.20, db=0.00, mfg=62.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H5 N5 O3","Ionization mode":"-","Mass":"471.0378","Retention Time":"1.6110001","Score":"31.2","KEGG ID":"","MS1 Composite Spectrum":"(470.0302, 3143.76)(471.038, 1322.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H5 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H5 O10","Annotations":"[ C29 H5 O10, overall=32.15, db=0.00, mfg=64.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H5 O10","Ionization mode":"-","Mass":"512.9895","Retention Time":"1.5085","Score":"32.15","KEGG ID":"","MS1 Composite Spectrum":"(511.9823, 2536.1)(512.9838, 1063.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H5 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H52 Cl N O S","Annotations":"[ C29 H52 Cl N O S, overall=25.36, db=0.00, mfg=50.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H52 Cl N O S","Ionization mode":"-","Mass":"497.3421","Retention Time":"1.3455","Score":"25.36","KEGG ID":"","MS1 Composite Spectrum":"(496.3348, 2467.85)(497.345, 1268.19)(498.3489, 1028.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H52 Cl N O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H53 Cl N6 O S3","Annotations":"[ C29 H53 Cl N6 O S3, overall=33.14, db=0.00, mfg=66.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H53 Cl N6 O S3","Ionization mode":"-","Mass":"632.3104","Retention Time":"1.523","Score":"33.14","KEGG ID":"","MS1 Composite Spectrum":"(631.3031, 2043.83)(632.3048, 901.35)(633.3122, 1184.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H53 Cl N6 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H56 N3 S5","Annotations":"[ C29 H56 N3 S5, overall=34.44, db=0.00, mfg=68.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H56 N3 S5","Ionization mode":"-","Mass":"606.3051","Retention Time":"3.4650002","Score":"34.44","KEGG ID":"","MS1 Composite Spectrum":"(641.2756, 1457.57)(605.2975, 4257.46)(606.3002, 2253.48)(607.3101, 1556.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H56 N3 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H N O2 S3","Annotations":"[ C3 H N O2 S3, overall=22.87, db=0.00, mfg=45.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H N O2 S3","Ionization mode":"-","Mass":"178.9192","Retention Time":"2.5355","Score":"22.87","KEGG ID":"","MS1 Composite Spectrum":"(177.9119, 3881.02)(178.9108, 654.07)(179.9097, 1075.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H N O2 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H10 Cl3 N6 O2","Annotations":"[ C3 H10 Cl3 N6 O2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H10 Cl3 N6 O2","Ionization mode":"-","Mass":"266.9907","Retention Time":"2.3525","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(593.0, 573.2)(265.9833, 4209.93)(311.991, 699.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H10 Cl3 N6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 Cl O -2.183","Annotations":"[ C3 H2 Cl O, overall=23.55, db=0.00, mfg=47.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 Cl O -2.183","Ionization mode":"-","Mass":"88.9797","Retention Time":"2.183","Score":"23.55","KEGG ID":"","MS1 Composite Spectrum":"(176.9529, 1137.03)(123.9491, 4988.8)(87.9724, 8597.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 Cl O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 N4 O S2","Annotations":"[ C3 H2 N4 O S2, overall=28.72, db=0.00, mfg=57.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 N4 O S2","Ionization mode":"-","Mass":"173.9655","Retention Time":"5.8305","Score":"28.72","KEGG ID":"","MS1 Composite Spectrum":"(172.9584, 7592.09)(173.9577, 396.57)(218.9622, 1650.63)(219.9616, 817.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 N4 O S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H3 N3 O","Annotations":"[ C3 H3 N3 O, overall=23.61, db=0.00, mfg=47.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H3 N3 O","Ionization mode":"-","Mass":"97.0276","Retention Time":"1.5780001","Score":"23.61","KEGG ID":"","MS1 Composite Spectrum":"(193.0498, 1153.38)(96.0201, 1707.37)(142.0252, 740.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H3 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H13 O30 S4","Annotations":"[ C30 H13 O30 S4, overall=42.65, db=0.00, mfg=85.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H13 O30 S4","Ionization mode":"-","Mass":"980.8369","Retention Time":"0.808","Score":"42.65","KEGG ID":"","MS1 Composite Spectrum":"(979.8296, 2512.33)(980.8348, 744.22)(981.8275, 681.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H13 O30 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H29 N O11 S","Annotations":"[ C30 H29 N O11 S, overall=45.13, db=0.00, mfg=90.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H29 N O11 S","Ionization mode":"-","Mass":"611.1453","Retention Time":"1.485","Score":"45.13","KEGG ID":"","MS1 Composite Spectrum":"(610.138, 11686.26)(611.1411, 4475.53)(612.1441, 1950.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H29 N O11 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H34 N3","Annotations":"[ C30 H34 N3, overall=40.19, db=0.00, mfg=80.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H34 N3","Ionization mode":"-","Mass":"436.2751","Retention Time":"1.1955","Score":"40.19","KEGG ID":"","MS1 Composite Spectrum":"(435.2678, 6287.6)(436.2718, 2005.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H34 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H41 Cl N2 S3","Annotations":"[ C30 H41 Cl N2 S3, overall=38.44, db=0.00, mfg=76.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H41 Cl N2 S3","Ionization mode":"-","Mass":"560.2129","Retention Time":"3.2575","Score":"38.44","KEGG ID":"","MS1 Composite Spectrum":"(559.2049, 2604.53)(560.208, 1098.32)(561.2032, 1449.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H41 Cl N2 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H42 N3 O","Annotations":"[ C30 H42 N3 O, overall=34.37, db=0.00, mfg=68.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H42 N3 O","Ionization mode":"-","Mass":"460.3314","Retention Time":"1.1135","Score":"34.37","KEGG ID":"","MS1 Composite Spectrum":"(459.3251, 1477.04)(460.3285, 663.89)(505.3284, 1022.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H67 N7 S3","Annotations":"[ C30 H67 N7 S3, overall=35.87, db=0.00, mfg=71.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H67 N7 S3","Ionization mode":"-","Mass":"621.4598","Retention Time":"1.0805","Score":"35.87","KEGG ID":"","MS1 Composite Spectrum":"(620.4526, 4565.85)(621.4553, 2121.9)(622.4663, 1527.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H67 N7 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H N O28","Annotations":"[ C31 H N O28, overall=23.70, db=0.00, mfg=47.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H N O28","Ionization mode":"-","Mass":"834.8665","Retention Time":"5.6825","Score":"23.7","KEGG ID":"","MS1 Composite Spectrum":"(1668.7122, 762.67)(833.8614, 2345.61)(834.8525, 894.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H N O28","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H12 Cl N13 O23 S","Annotations":"[ C31 H12 Cl N13 O23 S, overall=37.87, db=0.00, mfg=75.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H12 Cl N13 O23 S","Ionization mode":"-","Mass":"1000.9586","Retention Time":"1.6055","Score":"37.87","KEGG ID":"","MS1 Composite Spectrum":"(999.9513, 2109.46)(1000.9526, 997.61)(1001.9488, 1118.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H12 Cl N13 O23 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H29 N3 O","Annotations":"[ C31 H29 N3 O, overall=29.34, db=0.00, mfg=58.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H29 N3 O","Ionization mode":"-","Mass":"459.2356","Retention Time":"1.1105","Score":"29.34","KEGG ID":"","MS1 Composite Spectrum":"(458.2278, 17222.99)(459.2181, 7093.56)(460.2084, 1639.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H29 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H36 N27 O","Annotations":"[ C31 H36 N27 O, overall=33.28, db=0.00, mfg=66.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H36 N27 O","Ionization mode":"-","Mass":"802.3587","Retention Time":"1.1055","Score":"33.28","KEGG ID":"","MS1 Composite Spectrum":"(801.3515, 3033.43)(802.3565, 1473.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H36 N27 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H62 N26 O","Annotations":"[ C31 H62 N26 O, overall=34.19, db=0.00, mfg=68.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H62 N26 O","Ionization mode":"-","Mass":"814.5593","Retention Time":"1.5135","Score":"34.19","KEGG ID":"","MS1 Composite Spectrum":"(813.5527, 3645.49)(814.5543, 1848.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H62 N26 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H63 N2 O10","Annotations":"[ C31 H63 N2 O10, overall=37.25, db=0.00, mfg=74.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H63 N2 O10","Ionization mode":"-","Mass":"623.4472","Retention Time":"1.378","Score":"37.25","KEGG ID":"","MS1 Composite Spectrum":"(622.4407, 3934.58)(623.4449, 1181.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H63 N2 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H63 N25 O8 S","Annotations":"[ C31 H63 N25 O8 S, overall=47.77, db=0.00, mfg=95.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H63 N25 O8 S","Ionization mode":"-","Mass":"945.5015","Retention Time":"1.0504999","Score":"47.77","KEGG ID":"","MS1 Composite Spectrum":"(944.4943, 14065.35)(945.4944, 5913.72)(946.4966, 1982.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H63 N25 O8 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H7 Cl O5","Annotations":"[ C31 H7 Cl O5, overall=33.80, db=0.00, mfg=67.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H7 Cl O5","Ionization mode":"-","Mass":"493.9963","Retention Time":"1.4305","Score":"33.8","KEGG ID":"","MS1 Composite Spectrum":"(492.9907, 2024.76)(493.9898, 704.25)(494.9965, 677.72)(553.0066, 1125.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H7 Cl O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H19 N6 O2","Annotations":"[ C32 H19 N6 O2, overall=29.45, db=0.00, mfg=58.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H19 N6 O2","Ionization mode":"-","Mass":"519.1556","Retention Time":"1.332","Score":"29.45","KEGG ID":"","MS1 Composite Spectrum":"(518.1483, 1829.22)(519.1538, 992.66)(564.1567, 841.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H19 N6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H23 Cl N8 O","Annotations":"[ C32 H23 Cl N8 O, overall=39.39, db=0.00, mfg=78.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H23 Cl N8 O","Ionization mode":"-","Mass":"570.1682","Retention Time":"3.257","Score":"39.39","KEGG ID":"","MS1 Composite Spectrum":"(569.1606, 2264.61)(570.1632, 982.88)(571.1606, 1059.0)(615.1666, 4239.85)(616.1694, 1852.44)(617.1638, 2012.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H23 Cl N8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H23 N8 O S -1.082","Annotations":"[ C32 H23 N8 O S, overall=46.07, db=0.00, mfg=92.14 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H23 N8 O S -1.082","Ionization mode":"-","Mass":"567.1713","Retention Time":"1.082","Score":"46.07","KEGG ID":"","MS1 Composite Spectrum":"(566.164, 6006.1)(567.1656, 2929.17)(626.1848, 1875.63)(612.1695, 4827.27)(613.1721, 2109.03)(614.1707, 908.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H23 N8 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H26 Cl N O3","Annotations":"[ C32 H26 Cl N O3, overall=38.06, db=0.00, mfg=76.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H26 Cl N O3","Ionization mode":"-","Mass":"507.1605","Retention Time":"1.1805","Score":"38.06","KEGG ID":"","MS1 Composite Spectrum":"(506.1537, 2977.47)(507.1545, 1237.43)(508.1509, 1281.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H26 Cl N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H36 N4 O3","Annotations":"[ C32 H36 N4 O3, overall=35.32, db=0.00, mfg=70.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H36 N4 O3","Ionization mode":"-","Mass":"524.2802","Retention Time":"1.905","Score":"35.32","KEGG ID":"","MS1 Composite Spectrum":"(559.2498, 824.03)(523.2726, 2232.46)(524.2744, 941.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H36 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H37 N8 S","Annotations":"[ C32 H37 N8 S, overall=44.72, db=0.00, mfg=89.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H37 N8 S","Ionization mode":"-","Mass":"565.2865","Retention Time":"1.901","Score":"44.72","KEGG ID":"","MS1 Composite Spectrum":"(600.2533, 1058.39)(564.2791, 6512.74)(565.2825, 2333.9)(566.2732, 741.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H37 N8 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H39 N15 O3","Annotations":"[ C32 H39 N15 O3, overall=24.03, db=0.00, mfg=48.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H39 N15 O3","Ionization mode":"-","Mass":"681.3337","Retention Time":"1.519","Score":"24.03","KEGG ID":"","MS1 Composite Spectrum":"(680.3264, 2519.26)(681.3451, 1232.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H39 N15 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H41 Cl O4","Annotations":"[ C32 H41 Cl O4, overall=36.75, db=0.00, mfg=73.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H41 Cl O4","Ionization mode":"-","Mass":"524.2685","Retention Time":"0.83599997","Score":"36.75","KEGG ID":"","MS1 Composite Spectrum":"(523.2612, 2441.88)(524.2665, 1059.4)(525.263, 1162.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H41 Cl O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H44 N4 O4","Annotations":"[ C32 H44 N4 O4, overall=37.51, db=0.00, mfg=75.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H44 N4 O4","Ionization mode":"-","Mass":"548.3355","Retention Time":"1.5135","Score":"37.51","KEGG ID":"","MS1 Composite Spectrum":"(583.3044, 954.32)(584.308, 660.68)(547.3292, 1391.08)(548.3298, 1173.45)(593.334, 10637.63)(594.3377, 3967.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H46 N10 O2","Annotations":"[ C32 H46 N10 O2, overall=37.70, db=0.00, mfg=75.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H46 N10 O2","Ionization mode":"-","Mass":"602.381","Retention Time":"1.3415","Score":"37.7","KEGG ID":"","MS1 Composite Spectrum":"(601.3737, 2634.55)(602.3766, 1045.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H46 N10 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H50 N23","Annotations":"[ C32 H50 N23, overall=34.14, db=0.00, mfg=68.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H50 N23","Ionization mode":"-","Mass":"756.459","Retention Time":"1.6949999","Score":"34.14","KEGG ID":"","MS1 Composite Spectrum":"(755.453, 2105.11)(756.4587, 925.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H50 N23","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H4 O6","Annotations":"[ C33 H4 O6, overall=37.60, db=0.00, mfg=75.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H4 O6","Ionization mode":"-","Mass":"496.0011","Retention Time":"1.338","Score":"37.6","KEGG ID":"","MS1 Composite Spectrum":"(494.9938, 2678.38)(495.9956, 895.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H41 N2 O2 S","Annotations":"[ C33 H41 N2 O2 S, overall=46.89, db=0.00, mfg=93.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H41 N2 O2 S","Ionization mode":"-","Mass":"529.2884","Retention Time":"1.579","Score":"46.89","KEGG ID":"","MS1 Composite Spectrum":"(528.2811, 6039.73)(529.2838, 2345.75)(530.2869, 647.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H41 N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H47 N S4","Annotations":"[ C33 H47 N S4, overall=37.16, db=0.00, mfg=74.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H47 N S4","Ionization mode":"-","Mass":"585.258","Retention Time":"1.109","Score":"37.16","KEGG ID":"","MS1 Composite Spectrum":"(584.2507, 2448.01)(585.2558, 1362.9)(586.2478, 866.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H47 N S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H52 N5 O S3","Annotations":"[ C33 H52 N5 O S3, overall=43.85, db=0.00, mfg=87.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H52 N5 O S3","Ionization mode":"-","Mass":"630.3329","Retention Time":"2.1045","Score":"43.85","KEGG ID":"","MS1 Composite Spectrum":"(629.3256, 5785.22)(630.3291, 2626.26)(631.3229, 1407.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H52 N5 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H10","Annotations":"[ C34 H10, overall=38.19, db=0.00, mfg=76.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H10","Ionization mode":"-","Mass":"418.0791","Retention Time":"0.7065","Score":"38.19","KEGG ID":"","MS1 Composite Spectrum":"(417.0719, 6576.32)(418.0752, 2109.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H13 N3 O2","Annotations":"[ C34 H13 N3 O2, overall=38.31, db=0.00, mfg=76.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H13 N3 O2","Ionization mode":"-","Mass":"495.0996","Retention Time":"1.0715001","Score":"38.31","KEGG ID":"","MS1 Composite Spectrum":"(494.0923, 2771.79)(495.0951, 1282.25)(496.1017, 579.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H13 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H27 N8 O","Annotations":"[ C34 H27 N8 O, overall=31.86, db=0.00, mfg=63.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H27 N8 O","Ionization mode":"-","Mass":"563.2318","Retention Time":"1.8335","Score":"31.86","KEGG ID":"","MS1 Composite Spectrum":"(562.2246, 2396.86)(563.2255, 1238.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H27 N8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H30 Cl N O7","Annotations":"[ C34 H30 Cl N O7, overall=31.55, db=0.00, mfg=63.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H30 Cl N O7","Ionization mode":"-","Mass":"599.1692","Retention Time":"1.9005","Score":"31.55","KEGG ID":"","MS1 Composite Spectrum":"(598.1619, 1477.91)(599.1685, 860.32)(600.1664, 792.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H30 Cl N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H42 N27","Annotations":"[ C34 H42 N27, overall=33.09, db=0.00, mfg=66.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H42 N27","Ionization mode":"-","Mass":"828.4107","Retention Time":"1.463","Score":"33.09","KEGG ID":"","MS1 Composite Spectrum":"(827.4034, 2472.73)(828.4079, 1275.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H42 N27","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H50 Cl N O","Annotations":"[ C34 H50 Cl N O, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H50 Cl N O","Ionization mode":"-","Mass":"523.3576","Retention Time":"1.3555","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(558.3275, 1085.94)(522.351, 1562.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H50 Cl N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H O3 S2","Annotations":"[ C35 H O3 S2, overall=26.54, db=0.00, mfg=53.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H O3 S2","Ionization mode":"-","Mass":"532.938","Retention Time":"5.4225","Score":"26.54","KEGG ID":"","MS1 Composite Spectrum":"(531.9307, 2561.67)(532.928, 1011.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H O3 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H25 N5 O3","Annotations":"[ C35 H25 N5 O3, overall=38.54, db=0.00, mfg=77.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H25 N5 O3","Ionization mode":"-","Mass":"563.1945","Retention Time":"3.2545","Score":"38.54","KEGG ID":"","MS1 Composite Spectrum":"(598.1646, 6248.86)(599.1671, 3070.77)(600.1635, 2915.14)(562.1887, 2064.01)(563.1904, 811.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H25 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H25 N8 O4","Annotations":"[ C35 H25 N8 O4, overall=47.65, db=0.00, mfg=95.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H25 N8 O4","Ionization mode":"-","Mass":"621.1996","Retention Time":"1.8995","Score":"47.65","KEGG ID":"","MS1 Composite Spectrum":"(620.1922, 5918.85)(621.1952, 2299.62)(622.1961, 1244.16)(680.213, 3252.16)(681.2171, 1319.93)(666.1982, 9479.79)(667.2006, 4424.94)(668.2017, 1230.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H25 N8 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H43 N2 O4","Annotations":"[ C35 H43 N2 O4, overall=36.44, db=0.00, mfg=72.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H43 N2 O4","Ionization mode":"-","Mass":"555.3228","Retention Time":"3.0644999","Score":"36.44","KEGG ID":"","MS1 Composite Spectrum":"(554.3146, 2290.73)(555.32, 841.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H43 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H44 N S","Annotations":"[ C35 H44 N S, overall=43.74, db=0.00, mfg=87.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H44 N S","Ionization mode":"-","Mass":"510.3186","Retention Time":"1.7665","Score":"43.74","KEGG ID":"","MS1 Composite Spectrum":"(545.2882, 967.45)(509.3118, 4412.04)(510.3146, 1631.12)(511.3261, 574.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H44 N S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H56 N5 O S3","Annotations":"[ C35 H56 N5 O S3, overall=42.82, db=0.00, mfg=85.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H56 N5 O S3","Ionization mode":"-","Mass":"658.3638","Retention Time":"2.006","Score":"42.82","KEGG ID":"","MS1 Composite Spectrum":"(657.3566, 2548.83)(658.361, 1234.87)(659.3564, 745.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H56 N5 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H56 N5 O S3 -2.1055002","Annotations":"[ C35 H56 N5 O S3, overall=45.21, db=0.00, mfg=90.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H56 N5 O S3 -2.1055002","Ionization mode":"-","Mass":"658.3639","Retention Time":"2.1055002","Score":"45.21","KEGG ID":"","MS1 Composite Spectrum":"(657.3575, 4277.31)(658.3596, 1842.6)(659.3562, 826.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H56 N5 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H63 Cl N O3","Annotations":"[ C35 H63 Cl N O3, overall=35.49, db=0.00, mfg=70.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H63 Cl N O3","Ionization mode":"-","Mass":"580.4467","Retention Time":"1.08","Score":"35.49","KEGG ID":"","MS1 Composite Spectrum":"(579.4382, 3086.04)(580.4411, 1307.82)(581.4541, 1231.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H63 Cl N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H19 N5 O3","Annotations":"[ C36 H19 N5 O3, overall=36.46, db=0.00, mfg=72.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H19 N5 O3","Ionization mode":"-","Mass":"569.1479","Retention Time":"1.4925001","Score":"36.46","KEGG ID":"","MS1 Composite Spectrum":"(568.1406, 2111.43)(569.1451, 831.12)(628.1614, 955.37)(614.1469, 2266.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H19 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H26 N15 O","Annotations":"[ C36 H26 N15 O, overall=35.18, db=0.00, mfg=70.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H26 N15 O","Ionization mode":"-","Mass":"684.2447","Retention Time":"6.56","Score":"35.18","KEGG ID":"","MS1 Composite Spectrum":"(683.2388, 1032.69)(729.2427, 2457.73)(730.2464, 1091.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H26 N15 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H33 N3 O2","Annotations":"[ C36 H33 N3 O2, overall=26.72, db=0.00, mfg=53.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H33 N3 O2","Ionization mode":"-","Mass":"539.2553","Retention Time":"1.1110001","Score":"26.72","KEGG ID":"","MS1 Composite Spectrum":"(538.2509, 1425.92)(584.2514, 1545.46)(585.2681, 862.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H33 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H39 N6","Annotations":"[ C36 H39 N6, overall=35.28, db=0.00, mfg=70.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H39 N6","Ionization mode":"-","Mass":"555.3223","Retention Time":"3.1415","Score":"35.28","KEGG ID":"","MS1 Composite Spectrum":"(554.315, 3228.38)(555.3199, 1408.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H39 N6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H44 N20 O3","Annotations":"[ C36 H44 N20 O3, overall=34.50, db=0.00, mfg=69.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H44 N20 O3","Ionization mode":"-","Mass":"804.3904","Retention Time":"1.0020001","Score":"34.5","KEGG ID":"","MS1 Composite Spectrum":"(803.3832, 2853.9)(804.3859, 1392.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H44 N20 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H32 N10 O4 S5","Annotations":"[ C37 H32 N10 O4 S5, overall=35.85, db=0.00, mfg=71.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H32 N10 O4 S5","Ionization mode":"-","Mass":"840.1222","Retention Time":"1.0215","Score":"35.85","KEGG ID":"","MS1 Composite Spectrum":"(839.1149, 3280.51)(840.1169, 2075.45)(841.1102, 1900.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H32 N10 O4 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H35 N O4 S2","Annotations":"[ C37 H35 N O4 S2, overall=42.85, db=0.00, mfg=85.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H35 N O4 S2","Ionization mode":"-","Mass":"621.2002","Retention Time":"2.5219998","Score":"42.85","KEGG ID":"","MS1 Composite Spectrum":"(656.1694, 875.05)(620.1928, 3918.69)(621.1947, 1621.71)(622.1985, 929.14)(680.2144, 1202.24)(681.2203, 550.08)(666.1984, 3219.77)(667.2, 1642.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H35 N O4 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H44 N9 O2","Annotations":"[ C37 H44 N9 O2, overall=32.85, db=0.00, mfg=65.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H44 N9 O2","Ionization mode":"-","Mass":"646.3629","Retention Time":"1.8555","Score":"32.85","KEGG ID":"","MS1 Composite Spectrum":"(645.3562, 2284.17)(646.3558, 1059.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H44 N9 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H75 Cl N8 O5","Annotations":"[ C37 H75 Cl N8 O5, overall=34.00, db=0.00, mfg=68.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H75 Cl N8 O5","Ionization mode":"-","Mass":"746.551","Retention Time":"0.81149995","Score":"34","KEGG ID":"","MS1 Composite Spectrum":"(745.5438, 2732.02)(746.5466, 1263.05)(747.558, 1387.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H75 Cl N8 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H17 Cl N7 O S","Annotations":"[ C38 H17 Cl N7 O S, overall=32.53, db=0.00, mfg=65.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H17 Cl N7 O S","Ionization mode":"-","Mass":"654.0931","Retention Time":"1.0635","Score":"32.53","KEGG ID":"","MS1 Composite Spectrum":"(653.0858, 2642.88)(654.0889, 1576.72)(655.0757, 1720.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H17 Cl N7 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H24 N15 O","Annotations":"[ C38 H24 N15 O, overall=35.54, db=0.00, mfg=71.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H24 N15 O","Ionization mode":"-","Mass":"706.2295","Retention Time":"3.255","Score":"35.54","KEGG ID":"","MS1 Composite Spectrum":"(705.2216, 1687.27)(706.2242, 770.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H24 N15 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H28 N15 O2","Annotations":"[ C38 H28 N15 O2, overall=32.44, db=0.00, mfg=64.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H28 N15 O2","Ionization mode":"-","Mass":"726.2546","Retention Time":"1.1110001","Score":"32.44","KEGG ID":"","MS1 Composite Spectrum":"(725.2473, 2134.11)(726.2534, 1010.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H28 N15 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H39 N3 O2","Annotations":"[ C38 H39 N3 O2, overall=26.83, db=0.00, mfg=53.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H39 N3 O2","Ionization mode":"-","Mass":"569.3016","Retention Time":"1.438","Score":"26.83","KEGG ID":"","MS1 Composite Spectrum":"(568.2943, 2333.11)(569.2987, 1402.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H39 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H45 N15 O","Annotations":"[ C38 H45 N15 O, overall=34.30, db=0.00, mfg=68.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H45 N15 O","Ionization mode":"-","Mass":"727.393","Retention Time":"1.6040001","Score":"34.3","KEGG ID":"","MS1 Composite Spectrum":"(762.3643, 945.95)(726.3857, 2503.0)(727.3898, 1218.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H45 N15 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H21 Cl N8","Annotations":"[ C39 H21 Cl N8, overall=35.54, db=0.00, mfg=71.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H21 Cl N8","Ionization mode":"-","Mass":"636.1572","Retention Time":"1.036","Score":"35.54","KEGG ID":"","MS1 Composite Spectrum":"(635.1515, 2096.94)(636.1526, 1324.27)(637.1482, 1085.1)(681.155, 1898.23)(682.1546, 995.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H21 Cl N8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H21 N18","Annotations":"[ C39 H21 N18, overall=26.13, db=0.00, mfg=52.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H21 N18","Ionization mode":"-","Mass":"741.2182","Retention Time":"1.4284999","Score":"26.13","KEGG ID":"","MS1 Composite Spectrum":"(740.2133, 1848.7)(741.2064, 966.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H21 N18","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H39 N10 O2","Annotations":"[ C39 H39 N10 O2, overall=30.32, db=0.00, mfg=60.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H39 N10 O2","Ionization mode":"-","Mass":"679.331","Retention Time":"1.4749999","Score":"30.32","KEGG ID":"","MS1 Composite Spectrum":"(678.3198, 3306.7)(679.3164, 1581.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H39 N10 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H44 Cl N4 O2 S","Annotations":"[ C39 H44 Cl N4 O2 S, overall=33.09, db=0.00, mfg=66.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H44 Cl N4 O2 S","Ionization mode":"-","Mass":"667.2843","Retention Time":"1.4265","Score":"33.09","KEGG ID":"","MS1 Composite Spectrum":"(666.277, 1618.2)(667.2806, 885.01)(668.2889, 782.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H44 Cl N4 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H46 N18 O","Annotations":"[ C39 H46 N18 O, overall=32.25, db=0.00, mfg=64.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H46 N18 O","Ionization mode":"-","Mass":"782.4096","Retention Time":"1.005","Score":"32.25","KEGG ID":"","MS1 Composite Spectrum":"(781.4014, 5118.67)(782.4069, 2613.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H46 N18 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H48 N O3 S","Annotations":"[ C39 H48 N O3 S, overall=46.78, db=0.00, mfg=93.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H48 N O3 S","Ionization mode":"-","Mass":"610.3363","Retention Time":"3.319","Score":"46.78","KEGG ID":"","MS1 Composite Spectrum":"(645.3069, 1220.36)(609.3286, 4527.48)(610.3313, 1766.75)(611.3347, 630.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H48 N O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H52 N2 O2 S2","Annotations":"[ C39 H52 N2 O2 S2, overall=45.53, db=0.00, mfg=91.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H52 N2 O2 S2","Ionization mode":"-","Mass":"644.3484","Retention Time":"2.105","Score":"45.53","KEGG ID":"","MS1 Composite Spectrum":"(643.3411, 5574.71)(644.345, 2344.41)(645.3411, 1079.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H52 N2 O2 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H77 Cl3 N3","Annotations":"[ C39 H77 Cl3 N3, overall=25.78, db=0.00, mfg=51.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H77 Cl3 N3","Ionization mode":"-","Mass":"692.5127","Retention Time":"1.086","Score":"25.78","KEGG ID":"","MS1 Composite Spectrum":"(691.5054, 1577.03)(692.5097, 914.18)(693.5191, 2056.11)(694.5239, 662.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H77 Cl3 N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H2 Cl N3 S3","Annotations":"[ C4 H2 Cl N3 S3, overall=38.52, db=0.00, mfg=77.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H2 Cl N3 S3","Ionization mode":"-","Mass":"222.9106","Retention Time":"2.4235","Score":"38.52","KEGG ID":"","MS1 Composite Spectrum":"(221.9032, 7873.18)(222.9042, 1451.11)(223.9005, 3021.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 Cl N3 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H2 N2 O2 S","Annotations":"[ C4 H2 N2 O2 S, overall=23.39, db=0.00, mfg=46.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H2 N2 O2 S","Ionization mode":"-","Mass":"141.983","Retention Time":"2.371","Score":"23.39","KEGG ID":"","MS1 Composite Spectrum":"(176.9535, 1159.7)(140.9759, 12537.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H4 O2 S4","Annotations":"[ C4 H4 O2 S4, overall=34.24, db=0.00, mfg=68.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H4 O2 S4","Ionization mode":"-","Mass":"211.9085","Retention Time":"0.953","Score":"34.24","KEGG ID":"","MS1 Composite Spectrum":"(210.9013, 9929.24)(211.902, 1504.56)(212.8995, 766.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 O2 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H5 Cl2 O S4","Annotations":"[ C4 H5 Cl2 O S4, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H5 Cl2 O S4","Ionization mode":"-","Mass":"266.8591","Retention Time":"2.1275","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(301.8274, 2465.18)(265.8528, 2577.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 Cl2 O S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H5 Cl3 N O","Annotations":"[ C4 H5 Cl3 N O, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H5 Cl3 N O","Ionization mode":"-","Mass":"187.9419","Retention Time":"6.0675","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(186.9342, 3733.56)(410.8568, 927.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H5 Cl3 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H6 N O6 S","Annotations":"[ C4 H6 N O6 S, overall=47.23, db=0.00, mfg=94.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H6 N O6 S","Ionization mode":"-","Mass":"195.9905","Retention Time":"1.1949999","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(194.9833, 321394.1)(195.9863, 21540.54)(196.9812, 15467.66)(240.9892, 1192.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H9 Cl2 N O5 S","Annotations":"[ C4 H9 Cl2 N O5 S, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H9 Cl2 N O5 S","Ionization mode":"-","Mass":"252.9569","Retention Time":"2.3375","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(251.9489, 1693.91)(297.956, 1558.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H9 Cl2 N O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H15 N12 O","Annotations":"[ C40 H15 N12 O, overall=34.24, db=0.00, mfg=68.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H15 N12 O","Ionization mode":"-","Mass":"679.15","Retention Time":"1.0090001","Score":"34.24","KEGG ID":"","MS1 Composite Spectrum":"(678.1427, 2688.14)(679.1439, 1286.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H15 N12 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H19 N9","Annotations":"[ C40 H19 N9, overall=35.39, db=0.00, mfg=70.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H19 N9","Ionization mode":"-","Mass":"625.1787","Retention Time":"1.0109999","Score":"35.39","KEGG ID":"","MS1 Composite Spectrum":"(624.1694, 4567.65)(625.1716, 2134.36)(670.1802, 2448.04)(671.1937, 1940.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H19 N9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H21 N9","Annotations":"[ C40 H21 N9, overall=32.36, db=0.00, mfg=64.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H21 N9","Ionization mode":"-","Mass":"627.1911","Retention Time":"1.0285001","Score":"32.36","KEGG ID":"","MS1 Composite Spectrum":"(626.1833, 2340.3)(627.1894, 1164.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H21 N9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H30 N6 O2","Annotations":"[ C40 H30 N6 O2, overall=35.69, db=0.00, mfg=71.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H30 N6 O2","Ionization mode":"-","Mass":"626.2422","Retention Time":"1.0135","Score":"35.69","KEGG ID":"","MS1 Composite Spectrum":"(625.2353, 7700.76)(626.2393, 3138.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H30 N6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H35 O2","Annotations":"[ C40 H35 O2, overall=35.80, db=0.00, mfg=71.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H35 O2","Ionization mode":"-","Mass":"547.2623","Retention Time":"2.4485002","Score":"35.8","KEGG ID":"","MS1 Composite Spectrum":"(546.2556, 2326.54)(547.2603, 882.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H35 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H81 Cl2 N4 O12 S","Annotations":"[ C40 H81 Cl2 N4 O12 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H81 Cl2 N4 O12 S","Ionization mode":"-","Mass":"911.4969","Retention Time":"1.691","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(910.4904, 1881.2)(911.4904, 1563.71)(956.4931, 1049.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H81 Cl2 N4 O12 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H9 N4 O S3","Annotations":"[ C40 H9 N4 O S3, overall=44.78, db=0.00, mfg=89.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H9 N4 O S3","Ionization mode":"-","Mass":"656.9939","Retention Time":"1.4765","Score":"44.78","KEGG ID":"","MS1 Composite Spectrum":"(655.9851, 2068.39)(656.9879, 1095.29)(716.0075, 942.27)(701.992, 3596.52)(702.9945, 1780.08)(703.9931, 903.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H9 N4 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H25 N9 O2","Annotations":"[ C41 H25 N9 O2, overall=26.57, db=0.00, mfg=53.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H25 N9 O2","Ionization mode":"-","Mass":"675.2149","Retention Time":"1.839","Score":"26.57","KEGG ID":"","MS1 Composite Spectrum":"(674.2077, 1684.53)(675.2044, 1073.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H25 N9 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H26 Cl N4 O3","Annotations":"[ C41 H26 Cl N4 O3, overall=32.38, db=0.00, mfg=64.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H26 Cl N4 O3","Ionization mode":"-","Mass":"657.1672","Retention Time":"1.081","Score":"32.38","KEGG ID":"","MS1 Composite Spectrum":"(656.1599, 3289.17)(657.1604, 1688.93)(658.1713, 1583.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H26 Cl N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H27 N2 O4","Annotations":"[ C41 H27 N2 O4, overall=31.44, db=0.00, mfg=62.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H27 N2 O4","Ionization mode":"-","Mass":"611.1981","Retention Time":"0.924","Score":"31.44","KEGG ID":"","MS1 Composite Spectrum":"(610.1904, 2898.4)(611.1903, 1433.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H27 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H27 N3 O15 S2","Annotations":"[ C41 H27 N3 O15 S2, overall=41.84, db=0.00, mfg=83.67 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H27 N3 O15 S2","Ionization mode":"-","Mass":"865.0881","Retention Time":"1.477","Score":"41.84","KEGG ID":"","MS1 Composite Spectrum":"(864.0808, 4801.06)(865.0869, 2375.88)(866.0835, 1464.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H27 N3 O15 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H28 N2 S","Annotations":"[ C41 H28 N2 S, overall=48.72, db=0.00, mfg=97.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H28 N2 S","Ionization mode":"-","Mass":"580.1969","Retention Time":"3.2545","Score":"48.72","KEGG ID":"","MS1 Composite Spectrum":"(615.1663, 3189.01)(616.1692, 1603.37)(617.1623, 1981.43)(579.1901, 47871.94)(580.1925, 19787.92)(581.1937, 5755.67)(582.196, 1106.22)(639.2099, 565.78)(640.2098, 584.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H28 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H59 N5 O10 S","Annotations":"[ C41 H59 N5 O10 S, overall=45.55, db=0.00, mfg=91.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H59 N5 O10 S","Ionization mode":"-","Mass":"813.3971","Retention Time":"1.5105","Score":"45.55","KEGG ID":"","MS1 Composite Spectrum":"(812.3898, 5471.2)(813.3948, 2653.32)(814.3945, 1226.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H59 N5 O10 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H77 Cl2 N4","Annotations":"[ C41 H77 Cl2 N4, overall=17.92, db=0.00, mfg=35.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H77 Cl2 N4","Ionization mode":"-","Mass":"695.5487","Retention Time":"1.8865","Score":"17.92","KEGG ID":"","MS1 Composite Spectrum":"(694.5414, 1607.94)(695.546, 762.23)(696.5564, 1890.32)(697.5593, 820.19)(698.5682, 362.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H77 Cl2 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H24 N22 O3","Annotations":"[ C42 H24 N22 O3, overall=32.65, db=0.00, mfg=65.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H24 N22 O3","Ionization mode":"-","Mass":"884.2421","Retention Time":"5.9925003","Score":"32.65","KEGG ID":"","MS1 Composite Spectrum":"(883.2332, 2942.55)(884.2371, 1396.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H24 N22 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H29 N5 S","Annotations":"[ C42 H29 N5 S, overall=47.42, db=0.00, mfg=94.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H29 N5 S","Ionization mode":"-","Mass":"635.2155","Retention Time":"3.254","Score":"47.42","KEGG ID":"","MS1 Composite Spectrum":"(634.2082, 7755.06)(635.2103, 3339.56)(636.2109, 1096.9)(680.2179, 640.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H29 N5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H32 N9 O2","Annotations":"[ C42 H32 N9 O2, overall=33.55, db=0.00, mfg=67.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H32 N9 O2","Ionization mode":"-","Mass":"694.2674","Retention Time":"1.4775","Score":"33.55","KEGG ID":"","MS1 Composite Spectrum":"(693.2601, 2480.46)(694.2649, 1210.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H32 N9 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H33 N12 O2","Annotations":"[ C42 H33 N12 O2, overall=31.31, db=0.00, mfg=62.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H33 N12 O2","Ionization mode":"-","Mass":"737.2851","Retention Time":"1.5195","Score":"31.31","KEGG ID":"","MS1 Composite Spectrum":"(736.2778, 2707.18)(737.2789, 1590.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H33 N12 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H28 N2 O","Annotations":"[ C43 H28 N2 O, overall=33.58, db=0.00, mfg=67.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H28 N2 O","Ionization mode":"-","Mass":"588.2214","Retention Time":"1.4779999","Score":"33.58","KEGG ID":"","MS1 Composite Spectrum":"(587.2143, 2300.94)(588.2169, 1112.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H28 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H36 N5 O2","Annotations":"[ C43 H36 N5 O2, overall=31.26, db=0.00, mfg=62.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H36 N5 O2","Ionization mode":"-","Mass":"654.2861","Retention Time":"1.7135","Score":"31.26","KEGG ID":"","MS1 Composite Spectrum":"(653.2789, 1461.34)(654.2829, 896.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H36 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H67 N8 O","Annotations":"[ C43 H67 N8 O, overall=31.16, db=0.00, mfg=62.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H67 N8 O","Ionization mode":"-","Mass":"711.544","Retention Time":"2.54","Score":"31.16","KEGG ID":"","MS1 Composite Spectrum":"(710.5367, 2345.87)(711.5391, 1501.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H67 N8 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H70 N3 O10 S","Annotations":"[ C43 H70 N3 O10 S, overall=45.91, db=0.00, mfg=91.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H70 N3 O10 S","Ionization mode":"-","Mass":"820.4775","Retention Time":"1.901","Score":"45.91","KEGG ID":"","MS1 Composite Spectrum":"(819.4702, 4223.59)(820.474, 1914.67)(821.4775, 853.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H70 N3 O10 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H33 N9 O3","Annotations":"[ C44 H33 N9 O3, overall=31.97, db=0.00, mfg=63.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H33 N9 O3","Ionization mode":"-","Mass":"735.27","Retention Time":"1.479","Score":"31.97","KEGG ID":"","MS1 Composite Spectrum":"(734.2634, 2023.71)(735.265, 1141.25)(794.2849, 672.37)(780.2664, 1080.62)(781.2708, 830.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H33 N9 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H35 N O S3","Annotations":"[ C44 H35 N O S3, overall=44.57, db=0.00, mfg=89.13 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H35 N O S3","Ionization mode":"-","Mass":"689.1873","Retention Time":"3.2555","Score":"44.57","KEGG ID":"","MS1 Composite Spectrum":"(688.1805, 4133.77)(689.1832, 1978.7)(690.1833, 1093.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H35 N O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H40 N16 O3","Annotations":"[ C44 H40 N16 O3, overall=31.27, db=0.00, mfg=62.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H40 N16 O3","Ionization mode":"-","Mass":"840.3479","Retention Time":"6.389","Score":"31.27","KEGG ID":"","MS1 Composite Spectrum":"(839.3407, 2090.48)(840.3416, 1232.36)(885.3431, 1007.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H40 N16 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H52 Cl N6","Annotations":"[ C44 H52 Cl N6, overall=32.66, db=0.00, mfg=65.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H52 Cl N6","Ionization mode":"-","Mass":"699.3915","Retention Time":"1.081","Score":"32.66","KEGG ID":"","MS1 Composite Spectrum":"(698.3844, 1497.32)(699.3864, 894.79)(700.3971, 788.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H52 Cl N6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H70 O11 S","Annotations":"[ C44 H70 O11 S, overall=47.03, db=0.00, mfg=94.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H70 O11 S","Ionization mode":"-","Mass":"806.463","Retention Time":"1.9015","Score":"47.03","KEGG ID":"","MS1 Composite Spectrum":"(805.4557, 5424.36)(806.4605, 2544.93)(807.4595, 1069.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H70 O11 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H70 O11 S -3.253","Annotations":"[ C44 H70 O11 S, overall=46.72, db=0.00, mfg=93.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H70 O11 S -3.253","Ionization mode":"-","Mass":"806.4632","Retention Time":"3.253","Score":"46.72","KEGG ID":"","MS1 Composite Spectrum":"(805.4567, 6284.93)(806.4594, 2738.12)(807.4617, 1215.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H70 O11 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H75 N O6","Annotations":"[ C44 H75 N O6, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H75 N O6","Ionization mode":"-","Mass":"713.5572","Retention Time":"2.41","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(748.5249, 903.08)(749.529, 723.99)(712.5523, 1266.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H75 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H69 N5 O2","Annotations":"[ C45 H69 N5 O2, overall=33.38, db=0.00, mfg=66.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H69 N5 O2","Ionization mode":"-","Mass":"711.5428","Retention Time":"2.2059999","Score":"33.38","KEGG ID":"","MS1 Composite Spectrum":"(746.5121, 2483.14)(747.516, 1537.29)(748.5195, 1516.48)(710.537, 1479.63)(711.5388, 990.53)(712.552, 691.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H69 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H72 O11 S","Annotations":"[ C45 H72 O11 S, overall=46.90, db=0.00, mfg=93.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H72 O11 S","Ionization mode":"-","Mass":"820.479","Retention Time":"2.5285","Score":"46.9","KEGG ID":"","MS1 Composite Spectrum":"(819.4717, 3633.26)(820.4749, 1756.09)(821.4755, 786.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H72 O11 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H81 N O2 S3","Annotations":"[ C45 H81 N O2 S3, overall=37.39, db=0.00, mfg=74.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H81 N O2 S3","Ionization mode":"-","Mass":"763.5412","Retention Time":"1.527","Score":"37.39","KEGG ID":"","MS1 Composite Spectrum":"(762.5346, 2662.59)(763.5371, 1507.82)(764.5466, 941.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H81 N O2 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H38 N7 O4","Annotations":"[ C46 H38 N7 O4, overall=32.33, db=0.00, mfg=64.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H38 N7 O4","Ionization mode":"-","Mass":"752.2979","Retention Time":"5.9475","Score":"32.33","KEGG ID":"","MS1 Composite Spectrum":"(751.2913, 2415.49)(752.2946, 1366.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H38 N7 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H60 N23 O3","Annotations":"[ C46 H60 N23 O3, overall=30.82, db=0.00, mfg=61.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H60 N23 O3","Ionization mode":"-","Mass":"982.5254","Retention Time":"1.9000001","Score":"30.82","KEGG ID":"","MS1 Composite Spectrum":"(981.5182, 3040.75)(982.5211, 1966.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H60 N23 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H60 N23 O3 -2.5285","Annotations":"[ C46 H60 N23 O3, overall=30.79, db=0.00, mfg=61.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H60 N23 O3 -2.5285","Ionization mode":"-","Mass":"982.5254","Retention Time":"2.5285","Score":"30.79","KEGG ID":"","MS1 Composite Spectrum":"(981.5181, 2736.32)(982.5209, 1802.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H60 N23 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H56 N5 O","Annotations":"[ C47 H56 N5 O, overall=31.21, db=0.00, mfg=62.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H56 N5 O","Ionization mode":"-","Mass":"706.4484","Retention Time":"1.6895001","Score":"31.21","KEGG ID":"","MS1 Composite Spectrum":"(705.4411, 1853.24)(706.4464, 1054.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H56 N5 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H58 N4 O4","Annotations":"[ C47 H58 N4 O4, overall=32.02, db=0.00, mfg=64.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H58 N4 O4","Ionization mode":"-","Mass":"742.4447","Retention Time":"1.6960001","Score":"32.02","KEGG ID":"","MS1 Composite Spectrum":"(741.4374, 2278.34)(742.4424, 1203.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H58 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H60 N8","Annotations":"[ C48 H60 N8, overall=31.05, db=0.00, mfg=62.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H60 N8","Ionization mode":"-","Mass":"748.4941","Retention Time":"1.8334999","Score":"31.05","KEGG ID":"","MS1 Composite Spectrum":"(747.4869, 2475.42)(748.4916, 1493.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H60 N8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H58 N8 O3","Annotations":"[ C49 H58 N8 O3, overall=46.88, db=0.00, mfg=93.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H58 N8 O3","Ionization mode":"-","Mass":"806.4634","Retention Time":"2.5254998","Score":"46.88","KEGG ID":"","MS1 Composite Spectrum":"(805.4558, 4544.89)(806.4587, 2689.93)(807.4592, 967.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H58 N8 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H66 N4 O S","Annotations":"[ C49 H66 N4 O S, overall=46.76, db=0.00, mfg=93.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H66 N4 O S","Ionization mode":"-","Mass":"758.4957","Retention Time":"1.338","Score":"46.76","KEGG ID":"","MS1 Composite Spectrum":"(757.4884, 5298.38)(758.4922, 2711.03)(759.495, 1055.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H66 N4 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H Cl2 O5 S","Annotations":"[ C5 H Cl2 O5 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H Cl2 O5 S","Ionization mode":"-","Mass":"242.8914","Retention Time":"1.852","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(277.8609, 1587.87)(241.8849, 1411.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H Cl2 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H O6 S -6.235","Annotations":"[ C5 H O6 S, overall=27.66, db=0.00, mfg=55.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H O6 S -6.235","Ionization mode":"-","Mass":"188.9491","Retention Time":"6.235","Score":"27.66","KEGG ID":"","MS1 Composite Spectrum":"(376.8932, 765.25)(187.9418, 7032.61)(188.943, 1416.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H13 N O5 S2","Annotations":"[ C5 H13 N O5 S2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H13 N O5 S2","Ionization mode":"-","Mass":"231.0231","Retention Time":"2.312","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(230.0163, 1501.67)(276.0207, 1278.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 N O5 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H3 Cl O3","Annotations":"[ C5 H3 Cl O3, overall=23.77, db=0.00, mfg=47.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H3 Cl O3","Ionization mode":"-","Mass":"145.977","Retention Time":"2.3095","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(180.9466, 1398.0)(144.9696, 5132.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H3 Cl O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 Cl N6 O3 S","Annotations":"[ C5 H6 Cl N6 O3 S, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 Cl N6 O3 S","Ionization mode":"-","Mass":"264.9931","Retention Time":"2.367","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(263.9866, 1824.82)(309.9892, 1321.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 Cl N6 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 Cl2 O4","Annotations":"[ C5 H6 Cl2 O4, overall=29.49, db=0.00, mfg=58.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 Cl2 O4","Ionization mode":"-","Mass":"199.962","Retention Time":"2.1085","Score":"29.49","KEGG ID":"","MS1 Composite Spectrum":"(198.9548, 3315.91)(199.963, 560.27)(200.9555, 1733.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 Cl2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 Cl3 N3 O6 S","Annotations":"[ C5 H6 Cl3 N3 O6 S, overall=39.13, db=0.00, mfg=78.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 Cl3 N3 O6 S","Ionization mode":"-","Mass":"340.9044","Retention Time":"2.9025002","Score":"39.13","KEGG ID":"","MS1 Composite Spectrum":"(339.8971, 6165.32)(340.9053, 956.59)(341.8945, 6101.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 Cl3 N3 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 N4 O S4","Annotations":"[ C5 H6 N4 O S4, overall=39.94, db=0.00, mfg=79.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 N4 O S4","Ionization mode":"-","Mass":"265.9418","Retention Time":"5.76","Score":"39.94","KEGG ID":"","MS1 Composite Spectrum":"(264.9345, 2996.84)(265.9367, 579.0)(266.9331, 737.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N4 O S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 O","Annotations":"[ C5 H6 O, overall=23.75, db=0.00, mfg=47.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 O","Ionization mode":"-","Mass":"82.0421","Retention Time":"1.425","Score":"23.75","KEGG ID":"","MS1 Composite Spectrum":"(81.0344, 3215.77)(127.0402, 2819.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H42 Cl2 N S3","Annotations":"[ C50 H42 Cl2 N S3, overall=42.61, db=0.00, mfg=85.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H42 Cl2 N S3","Ionization mode":"-","Mass":"822.1902","Retention Time":"1.02","Score":"42.61","KEGG ID":"","MS1 Composite Spectrum":"(821.1862, 1719.13)(867.1866, 2143.35)(868.1888, 1599.6)(869.1838, 2280.11)(870.1826, 1247.0)(871.1806, 1073.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H42 Cl2 N S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H60 N11 O7","Annotations":"[ C50 H60 N11 O7, overall=46.80, db=0.00, mfg=93.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H60 N11 O7","Ionization mode":"-","Mass":"926.4668","Retention Time":"1.519","Score":"46.8","KEGG ID":"","MS1 Composite Spectrum":"(925.4597, 4047.29)(926.4627, 2476.89)(927.4668, 969.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H60 N11 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H74 N6 O14","Annotations":"[ C50 H74 N6 O14, overall=48.16, db=0.00, mfg=96.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H74 N6 O14","Ionization mode":"-","Mass":"982.5263","Retention Time":"3.254","Score":"48.16","KEGG ID":"","MS1 Composite Spectrum":"(981.519, 6122.44)(982.5221, 3244.23)(983.5257, 1148.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H74 N6 O14","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C52 H27 O","Annotations":"[ C52 H27 O, overall=32.25, db=0.00, mfg=64.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C52 H27 O","Ionization mode":"-","Mass":"667.2058","Retention Time":"3.2565","Score":"32.25","KEGG ID":"","MS1 Composite Spectrum":"(666.1986, 2653.18)(667.2022, 1510.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H27 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C52 H57 N6 O3 S2","Annotations":"[ C52 H57 N6 O3 S2, overall=44.35, db=0.00, mfg=88.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C52 H57 N6 O3 S2","Ionization mode":"-","Mass":"877.3935","Retention Time":"1.5045","Score":"44.35","KEGG ID":"","MS1 Composite Spectrum":"(876.3863, 2654.4)(877.388, 1558.32)(878.3878, 775.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H57 N6 O3 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C52 H60 N11 O2","Annotations":"[ C52 H60 N11 O2, overall=34.45, db=0.00, mfg=68.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C52 H60 N11 O2","Ionization mode":"-","Mass":"870.4933","Retention Time":"1.693","Score":"34.45","KEGG ID":"","MS1 Composite Spectrum":"(905.4639, 1751.05)(906.463, 1274.45)(907.4633, 827.1)(869.4854, 1799.9)(870.488, 874.82)(915.4898, 901.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H60 N11 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C53 H27 N12 O5 S2","Annotations":"[ C53 H27 N12 O5 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C53 H27 N12 O5 S2","Ionization mode":"-","Mass":"975.1644","Retention Time":"5.6864996","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(974.1596, 1824.81)(1020.1564, 989.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H27 N12 O5 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C54 H46 N6 O2 S5","Annotations":"[ C54 H46 N6 O2 S5, overall=31.38, db=0.00, mfg=62.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C54 H46 N6 O2 S5","Ionization mode":"-","Mass":"970.2282","Retention Time":"1.0115","Score":"31.38","KEGG ID":"","MS1 Composite Spectrum":"(969.2233, 1783.43)(970.2213, 1429.98)(971.2181, 1166.51)(1015.2238, 1591.58)(1016.2231, 1687.02)(1017.2214, 1693.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H46 N6 O2 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C54 H62 N15","Annotations":"[ C54 H62 N15, overall=30.49, db=0.00, mfg=60.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C54 H62 N15","Ionization mode":"-","Mass":"920.5311","Retention Time":"1.478","Score":"30.49","KEGG ID":"","MS1 Composite Spectrum":"(919.5238, 1896.03)(920.5278, 1264.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H62 N15","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C55 H56 N5 O3","Annotations":"[ C55 H56 N5 O3, overall=30.58, db=0.00, mfg=61.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C55 H56 N5 O3","Ionization mode":"-","Mass":"834.4382","Retention Time":"1.1265","Score":"30.58","KEGG ID":"","MS1 Composite Spectrum":"(833.4307, 1456.71)(834.4342, 997.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H56 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C55 H75 N9 O4 S","Annotations":"[ C55 H75 N9 O4 S, overall=45.27, db=0.00, mfg=90.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C55 H75 N9 O4 S","Ionization mode":"-","Mass":"957.5664","Retention Time":"0.9225","Score":"45.27","KEGG ID":"","MS1 Composite Spectrum":"(956.5597, 6902.1)(957.563, 4283.14)(958.5609, 1958.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H75 N9 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C58 H64 N2 S","Annotations":"[ C58 H64 N2 S, overall=46.06, db=0.00, mfg=92.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C58 H64 N2 S","Ionization mode":"-","Mass":"820.4789","Retention Time":"3.255","Score":"46.06","KEGG ID":"","MS1 Composite Spectrum":"(819.4716, 3925.13)(820.4753, 2377.09)(821.4733, 898.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H64 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H4 N O4 S3","Annotations":"[ C6 H4 N O4 S3, overall=36.97, db=0.00, mfg=73.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H4 N O4 S3","Ionization mode":"-","Mass":"249.929","Retention Time":"1.2490001","Score":"36.97","KEGG ID":"","MS1 Composite Spectrum":"(248.9217, 7768.06)(249.9269, 1169.83)(250.9268, 1024.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 N O4 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H5 Cl S -2.134","Annotations":"[ C6 H5 Cl S, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H5 Cl S -2.134","Ionization mode":"-","Mass":"143.9799","Retention Time":"2.134","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(178.9488, 1398.53)(142.9727, 10105.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 Cl S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H8 Cl N3 S2","Annotations":"[ C6 H8 Cl N3 S2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H8 Cl N3 S2","Ionization mode":"-","Mass":"220.9848","Retention Time":"2.2275","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(219.9776, 1003.41)(265.9833, 4045.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 Cl N3 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H11 N4 O3","Annotations":"[ C7 H11 N4 O3, overall=29.22, db=0.00, mfg=58.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H11 N4 O3","Ionization mode":"-","Mass":"199.0845","Retention Time":"2.2389998","Score":"29.22","KEGG ID":"","MS1 Composite Spectrum":"(198.0773, 7948.87)(199.0717, 1581.82)(258.0988, 619.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H12 N2 O S2","Annotations":"[ C7 H12 N2 O S2, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H12 N2 O S2","Ionization mode":"-","Mass":"204.0386","Retention Time":"1.248","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(239.0067, 3041.93)(240.0076, 566.38)(203.033, 1678.7)(249.0372, 1773.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H13 N2 O3 S","Annotations":"[ C7 H13 N2 O3 S, overall=23.78, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H13 N2 O3 S","Ionization mode":"-","Mass":"205.064","Retention Time":"2.769","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(240.0342, 1279.57)(204.057, 1609.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H13 N2 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H16 Cl N4 O S3","Annotations":"[ C7 H16 Cl N4 O S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H16 Cl N4 O S3","Ionization mode":"-","Mass":"303.0177","Retention Time":"1.4775","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(337.9869, 3696.4)(302.0106, 1209.08)(348.0163, 1878.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H16 Cl N4 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 Cl N2 S3","Annotations":"[ C7 H2 Cl N2 S3, overall=32.00, db=0.00, mfg=64.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 Cl N2 S3","Ionization mode":"-","Mass":"244.9075","Retention Time":"0.9175","Score":"32","KEGG ID":"","MS1 Composite Spectrum":"(279.8763, 796.43)(243.9002, 3981.17)(244.9112, 715.62)(245.8959, 1460.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 Cl N2 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 O5 S5","Annotations":"[ C7 H2 O5 S5, overall=32.82, db=0.00, mfg=65.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 O5 S5","Ionization mode":"-","Mass":"325.848","Retention Time":"0.771","Score":"32.82","KEGG ID":"","MS1 Composite Spectrum":"(324.8407, 8972.96)(325.8432, 1368.46)(326.8384, 1290.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 O5 S5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 O7 S3","Annotations":"[ C7 H2 O7 S3, overall=23.77, db=0.00, mfg=47.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 O7 S3","Ionization mode":"-","Mass":"293.8982","Retention Time":"6.5725","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(292.891, 3685.64)(293.8919, 457.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 O7 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H5 Cl N O3 S","Annotations":"[ C7 H5 Cl N O3 S, overall=28.04, db=0.00, mfg=56.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H5 Cl N O3 S","Ionization mode":"-","Mass":"217.9687","Retention Time":"1.711","Score":"28.04","KEGG ID":"","MS1 Composite Spectrum":"(216.9614, 2960.52)(217.9618, 728.76)(218.962, 909.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 Cl N O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H6 Cl O S3","Annotations":"[ C7 H6 Cl O S3, overall=41.72, db=0.00, mfg=83.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H6 Cl O S3","Ionization mode":"-","Mass":"236.9267","Retention Time":"1.8125","Score":"41.72","KEGG ID":"","MS1 Composite Spectrum":"(235.9194, 11277.78)(236.9205, 1910.09)(237.9171, 4646.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H6 O9 S2","Annotations":"[ C7 H6 O9 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H6 O9 S2","Ionization mode":"-","Mass":"297.9452","Retention Time":"1.3965","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(296.9377, 1861.0)(342.9435, 2546.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O9 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C75","Annotations":"C75 [ C14 H22 O4, overall=77.74, db=77.74, CAS ID=191282-48-1, METLIN ID=44901 ]","CAS Number":"191282-48-1","ChEBI ID":"","Compound Name":"C75","Ionization mode":"-","Mass":"254.152","Retention Time":"1.346","Score":"77.74","KEGG ID":"","MS1 Composite Spectrum":"(507.298, 979.64)(508.3131, 579.03)(509.3115, 2101.52)(253.1442, 945.62)(299.1501, 3250.23)(300.153, 733.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 Cl N2 O4 S3","Annotations":"[ C8 H2 Cl N2 O4 S3, overall=23.77, db=0.00, mfg=47.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 Cl N2 O4 S3","Ionization mode":"-","Mass":"320.8862","Retention Time":"1.7065","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(355.8555, 2061.28)(356.8545, 1089.52)(357.8527, 1633.38)(319.8791, 1222.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 Cl N2 O4 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 Cl2 N3 O7","Annotations":"[ C8 H5 Cl2 N3 O7, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 Cl2 N3 O7","Ionization mode":"-","Mass":"324.9508","Retention Time":"1.4695001","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(323.9434, 2512.29)(383.9643, 703.18)(369.9493, 1788.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl2 N3 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H7 O S3","Annotations":"[ C8 H7 O S3, overall=36.90, db=0.00, mfg=73.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H7 O S3","Ionization mode":"-","Mass":"214.9657","Retention Time":"1.8285","Score":"36.9","KEGG ID":"","MS1 Composite Spectrum":"(213.9585, 2420.83)(273.9776, 816.11)(259.963, 4018.91)(260.9647, 879.62)(261.9634, 572.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 O S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H7 O3 S3","Annotations":"[ C8 H7 O3 S3, overall=44.80, db=0.00, mfg=89.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H7 O3 S3","Ionization mode":"-","Mass":"246.9544","Retention Time":"6.406","Score":"44.8","KEGG ID":"","MS1 Composite Spectrum":"(245.9476, 8007.82)(246.9501, 1034.12)(247.9494, 1264.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 O3 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H O12 S2","Annotations":"[ C9 H O12 S2, overall=21.89, db=0.00, mfg=43.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H O12 S2","Ionization mode":"-","Mass":"364.8937","Retention Time":"0.95350003","Score":"21.89","KEGG ID":"","MS1 Composite Spectrum":"(363.8865, 10044.01)(364.8869, 1226.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H O12 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H13 N S3","Annotations":"[ C9 H13 N S3, overall=46.86, db=0.00, mfg=93.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H13 N S3","Ionization mode":"-","Mass":"231.0201","Retention Time":"0.85749996","Score":"46.86","KEGG ID":"","MS1 Composite Spectrum":"(230.013, 62183.45)(231.016, 6245.94)(232.0093, 6591.37)(233.0117, 904.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H14 Cl3 N3 O8 S4","Annotations":"[ C9 H14 Cl3 N3 O8 S4, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H14 Cl3 N3 O8 S4","Ionization mode":"-","Mass":"524.8751","Retention Time":"1.425","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(559.8436, 2352.16)(523.8657, 1641.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 Cl3 N3 O8 S4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 Cl2","Annotations":"[ C9 H2 Cl2, overall=23.75, db=0.00, mfg=47.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 Cl2","Ionization mode":"-","Mass":"179.9546","Retention Time":"2.2845001","Score":"23.75","KEGG ID":"","MS1 Composite Spectrum":"(178.9489, 1472.23)(179.9546, 741.15)(180.9461, 1535.8)(224.9514, 1255.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 Cl2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H5 N3 O12","Annotations":"[ C9 H5 N3 O12, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H5 N3 O12","Ionization mode":"-","Mass":"346.9875","Retention Time":"2.7755","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(345.9816, 1312.1)(391.9855, 1180.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H5 N3 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H7 N O5 S","Annotations":"[ C9 H7 N O5 S, overall=36.94, db=0.00, mfg=73.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H7 N O5 S","Ionization mode":"-","Mass":"241.0045","Retention Time":"0.834","Score":"36.94","KEGG ID":"","MS1 Composite Spectrum":"(239.9973, 8451.83)(241.0017, 822.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 N7","Annotations":"[ C9 H8 N7, overall=42.84, db=0.00, mfg=85.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 N7","Ionization mode":"-","Mass":"214.0843","Retention Time":"1.663","Score":"42.84","KEGG ID":"","MS1 Composite Spectrum":"(249.0563, 787.47)(213.0768, 16406.67)(214.0799, 2192.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 N7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Caffeoquinone","Annotations":"Caffeoquinone [ C9 H6 O4, overall=45.94, db=45.94, KEGG ID=C16828, METLIN ID=71372 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Caffeoquinone","Ionization mode":"-","Mass":"178.0272","Retention Time":"1.1784999","Score":"45.94","KEGG ID":"C16828","MS1 Composite Spectrum":"(355.0465, 2034.92)(177.0199, 2190.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Calomelanol D","Annotations":"Calomelanol D [ C24 H16 O7, overall=79.85, db=79.85, Lipid ID=LMPK12111991, METLIN ID=50407 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Calomelanol D","Ionization mode":"-","Mass":"416.0901","Retention Time":"5.6885","Score":"79.85","KEGG ID":"","MS1 Composite Spectrum":"(415.0829, 3899.8)(416.0867, 882.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H16 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111991"},{"Metabolite":"Calycanthidine","Annotations":"Calycanthidine [ C23 H28 N4, overall=79.37, db=79.37, CAS ID=5516-85-8, KEGG ID=C09097, METLIN ID=67425 ]","CAS Number":"5516-85-8","ChEBI ID":"","Compound Name":"Calycanthidine","Ionization mode":"-","Mass":"360.2316","Retention Time":"1.121","Score":"79.37","KEGG ID":"C09097","MS1 Composite Spectrum":"(359.2254, 3148.51)(360.2288, 777.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carbidopa -3.8990002","Annotations":"Carbidopa [ C10 H14 N2 O4, overall=74.26, db=74.26, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ]","CAS Number":"28860-95-9","ChEBI ID":"","Compound Name":"Carbidopa -3.8990002","Ionization mode":"-","Mass":"226.0955","Retention Time":"3.8990002","Score":"74.26","KEGG ID":"C07562","MS1 Composite Spectrum":"(225.0882, 5827.35)(226.0922, 1092.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyprimaquine","Annotations":"Carboxyprimaquine [ C15 H18 N2 O3, overall=90.51, db=90.51, CAS ID=77229-68-6, METLIN ID=2082 ]","CAS Number":"77229-68-6","ChEBI ID":"","Compound Name":"Carboxyprimaquine","Ionization mode":"-","Mass":"320.1372","Retention Time":"1.8685","Score":"90.51","KEGG ID":"","MS1 Composite Spectrum":"(319.13, 9553.33)(320.1326, 1784.05)(321.1406, 613.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Caryoptin","Annotations":"Caryoptin [ C26 H36 O9, overall=64.07, db=64.07, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ]","CAS Number":"50645-63-1","ChEBI ID":"","Compound Name":"Caryoptin","Ionization mode":"-","Mass":"492.2354","Retention Time":"2.1799998","Score":"64.07","KEGG ID":"C09070","MS1 Composite Spectrum":"(527.2056, 2143.28)(528.2079, 862.86)(529.2062, 2133.11)(491.2278, 2321.28)(492.2316, 978.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H36 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10594 -1.7255001","Annotations":"CAY10594 [ C26 H28 N4 O2, overall=70.44, db=70.44, CAS ID=1130067-34-3, METLIN ID=45492 ]","CAS Number":"1130067-34-3","ChEBI ID":"","Compound Name":"CAY10594 -1.7255001","Ionization mode":"-","Mass":"488.2441","Retention Time":"1.7255001","Score":"70.44","KEGG ID":"","MS1 Composite Spectrum":"(487.2369, 6684.45)(488.2409, 1996.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10622","Annotations":"CAY10622 [ C25 H25 N5 O3, overall=66.27, db=66.27, CAS ID=1038549-25-5, METLIN ID=64836 ]","CAS Number":"1038549-25-5","ChEBI ID":"","Compound Name":"CAY10622","Ionization mode":"-","Mass":"443.1971","Retention Time":"2.0655","Score":"66.27","KEGG ID":"","MS1 Composite Spectrum":"(442.1898, 3992.36)(443.1934, 1246.02)(444.1984, 788.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10622 -2.1100001","Annotations":"CAY10622 [ C25 H25 N5 O3, overall=73.92, db=73.92, CAS ID=1038549-25-5, METLIN ID=64836 ]","CAS Number":"1038549-25-5","ChEBI ID":"","Compound Name":"CAY10622 -2.1100001","Ionization mode":"-","Mass":"443.1975","Retention Time":"2.1100001","Score":"73.92","KEGG ID":"","MS1 Composite Spectrum":"(442.1901, 3674.95)(443.1933, 1164.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N5 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10625 -1.0355","Annotations":"CAY10625 [ C25 H26 N4 O4, overall=69.82, db=69.82, CAS ID=137346-42-0, METLIN ID=45600 ]","CAS Number":"137346-42-0","ChEBI ID":"","Compound Name":"CAY10625 -1.0355","Ionization mode":"-","Mass":"446.1978","Retention Time":"1.0355","Score":"69.82","KEGG ID":"","MS1 Composite Spectrum":"(445.1905, 3053.11)(446.1915, 927.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H26 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ceanothine B -1.8405001","Annotations":"Ceanothine B [ C29 H36 N4 O4, overall=60.10, db=60.10, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ]","CAS Number":"19471-43-3","ChEBI ID":"","Compound Name":"Ceanothine B -1.8405001","Ionization mode":"-","Mass":"504.275","Retention Time":"1.8405001","Score":"60.1","KEGG ID":"C10001","MS1 Composite Spectrum":"(503.2678, 3008.08)(504.2649, 1078.48)(505.2692, 717.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cefacetrile","Annotations":"Cefacetrile [ C13 H13 N3 O6 S, overall=68.29, db=68.29, CAS ID=23239-41-0, KEGG ID=C12691, METLIN ID=69472 ]","CAS Number":"23239-41-0","ChEBI ID":"","Compound Name":"Cefacetrile","Ionization mode":"-","Mass":"339.0541","Retention Time":"6.238","Score":"68.29","KEGG ID":"C12691","MS1 Composite Spectrum":"(338.0468, 4495.17)(339.0497, 721.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 N3 O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cetiedil","Annotations":"Cetiedil [ C20 H31 N O2 S, overall=58.71, db=58.71, CAS ID=14176-10-4, KEGG ID=C13786, METLIN ID=69705 ]","CAS Number":"14176-10-4","ChEBI ID":"","Compound Name":"Cetiedil","Ionization mode":"-","Mass":"409.2311","Retention Time":"1.379","Score":"58.71","KEGG ID":"C13786","MS1 Composite Spectrum":"(408.2238, 4603.45)(409.225, 985.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"CGP 28014","Annotations":"CGP 28014 [ C12 H19 N3 O, overall=35.39, db=35.39, CAS ID=111757-17-6, KEGG ID=C15477, METLIN ID=70935 ]","CAS Number":"111757-17-6","ChEBI ID":"","Compound Name":"CGP 28014","Ionization mode":"-","Mass":"221.1542","Retention Time":"1.1065","Score":"35.39","KEGG ID":"C15477","MS1 Composite Spectrum":"(441.3022, 1722.63)(487.307, 1003.62)(220.1473, 2349.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Chaksine -1.3955","Annotations":"Chaksine [ C22 H38 N6 O4, overall=49.67, db=49.67, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ]","CAS Number":"486-53-3","ChEBI ID":"","Compound Name":"Chaksine -1.3955","Ionization mode":"-","Mass":"510.3196","Retention Time":"1.3955","Score":"49.67","KEGG ID":"C09940","MS1 Composite Spectrum":"(509.3124, 2284.67)(510.3087, 1441.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H38 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Chloraminophenamide","Annotations":"Chloraminophenamide [ C6 H8 Cl N3 O4 S2, overall=56.82, db=56.82, CAS ID=121-30-2, KEGG ID=C07460, METLIN ID=66651 ]","CAS Number":"121-30-2","ChEBI ID":"","Compound Name":"Chloraminophenamide","Ionization mode":"-","Mass":"284.9622","Retention Time":"1.194","Score":"56.82","KEGG ID":"C07460","MS1 Composite Spectrum":"(283.9549, 7778.56)(284.9622, 2576.55)(285.9558, 3085.57)(286.9636, 604.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 Cl N3 O4 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorhexidine","Annotations":"Chlorhexidine [ C22 H30 Cl2 N10, overall=49.82, db=49.82, CAS ID=55-56-1, KEGG ID=C06902, METLIN ID=1720 ]","CAS Number":"55-56-1","ChEBI ID":"","Compound Name":"Chlorhexidine","Ionization mode":"-","Mass":"504.205","Retention Time":"4.579","Score":"49.82","KEGG ID":"C06902","MS1 Composite Spectrum":"(503.1977, 2604.26)(504.2015, 1058.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 Cl2 N10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorophyll b","Annotations":"Chlorophyll b [ C55 H70 Mg N4 O6, overall=54.77, db=54.77, CAS ID=519-62-0, KEGG ID=C05307, METLIN ID=3704 ]","CAS Number":"519-62-0","ChEBI ID":"","Compound Name":"Chlorophyll b","Ionization mode":"-","Mass":"906.5167","Retention Time":"1.4749999","Score":"54.77","KEGG ID":"C05307","MS1 Composite Spectrum":"(905.5092, 2007.64)(906.5129, 1220.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H70 Mg N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cholic Acid Methyl Ester","Annotations":"Cholic Acid Methyl Ester [ C25 H42 O5, overall=58.05, db=58.05, CAS ID=1448-36-8, METLIN ID=73574 ]","CAS Number":"1448-36-8","ChEBI ID":"","Compound Name":"Cholic Acid Methyl Ester","Ionization mode":"-","Mass":"468.3079","Retention Time":"1.5225","Score":"58.05","KEGG ID":"","MS1 Composite Spectrum":"(467.3008, 2049.43)(468.3038, 1237.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cinegalline","Annotations":"Cinegalline [ C23 H30 N2 O6, overall=67.60, db=67.60, CAS ID=20772-38-7, KEGG ID=C10762, METLIN ID=68558 ]","CAS Number":"20772-38-7","ChEBI ID":"","Compound Name":"Cinegalline","Ionization mode":"-","Mass":"430.2098","Retention Time":"0.93","Score":"67.6","KEGG ID":"C10762","MS1 Composite Spectrum":"(429.2025, 2447.94)(430.2021, 721.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ciprofibrate","Annotations":"Ciprofibrate [ C13 H14 Cl2 O3, overall=53.73, db=53.73, CAS ID=52214-84-3, METLIN ID=387 ]","CAS Number":"52214-84-3","ChEBI ID":"","Compound Name":"Ciprofibrate","Ionization mode":"-","Mass":"288.0304","Retention Time":"0.7425","Score":"53.73","KEGG ID":"","MS1 Composite Spectrum":"(287.0235, 5987.03)(288.028, 832.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 Cl2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -1.855","Annotations":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=47.55, db=47.55, KEGG ID=C11456, METLIN ID=69046 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -1.855","Ionization mode":"-","Mass":"184.0737","Retention Time":"1.855","Score":"47.55","KEGG ID":"C11456","MS1 Composite Spectrum":"(427.1616, 1771.07)(183.0664, 4060.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Clorgyline","Annotations":"Clorgyline [ C13 H15 Cl2 N O, overall=45.89, db=45.89, CAS ID=17780-72-2, KEGG ID=C11685, METLIN ID=69153 ]","CAS Number":"17780-72-2","ChEBI ID":"","Compound Name":"Clorgyline","Ionization mode":"-","Mass":"331.077","Retention Time":"3.021","Score":"45.89","KEGG ID":"C11685","MS1 Composite Spectrum":"(330.0698, 2116.15)(331.0681, 1182.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H15 Cl2 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Colchicine","Annotations":"Colchicine [ C22 H25 N O6, overall=49.38, db=49.38, CAS ID=64-86-8, KEGG ID=C07592, METLIN ID=1911 ]","CAS Number":"64-86-8","ChEBI ID":"","Compound Name":"Colchicine","Ionization mode":"-","Mass":"399.1712","Retention Time":"1.538","Score":"49.38","KEGG ID":"C07592","MS1 Composite Spectrum":"(398.1639, 2946.86)(399.1631, 1130.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Coronene","Annotations":"Coronene [ C24 H12, overall=55.08, db=55.08, CAS ID=191-07-1, KEGG ID=C19375, METLIN ID=73078 ]","CAS Number":"191-07-1","ChEBI ID":"","Compound Name":"Coronene","Ionization mode":"-","Mass":"300.0965","Retention Time":"2.1765","Score":"55.08","KEGG ID":"C19375","MS1 Composite Spectrum":"(299.0892, 2151.26)(300.0948, 807.17)(301.0832, 1223.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cortisone acetate","Annotations":"Cortisone acetate [ C23 H30 O6, overall=56.76, db=56.76, Lipid ID=LMST02030120, CAS ID=50-04-4, KEGG ID=C08173, METLIN ID=3968 ]","CAS Number":"50-04-4","ChEBI ID":"","Compound Name":"Cortisone acetate","Ionization mode":"-","Mass":"402.2068","Retention Time":"1.028","Score":"56.76","KEGG ID":"C08173","MS1 Composite Spectrum":"(401.2001, 2287.93)(402.2043, 718.13)(403.1972, 813.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 O6","Frequency":"2","HMP ID":"","LMP ID":"LMST02030120"},{"Metabolite":"Creatinol-O-Phosphate","Annotations":"Creatinol-O-Phosphate [ C4 H12 N3 O4 P, overall=54.54, db=54.54, CAS ID=6903-79-3, METLIN ID=73577 ]","CAS Number":"6903-79-3","ChEBI ID":"","Compound Name":"Creatinol-O-Phosphate","Ionization mode":"-","Mass":"197.0553","Retention Time":"1.4254999","Score":"54.54","KEGG ID":"","MS1 Composite Spectrum":"(196.048, 36558.98)(197.0451, 4217.06)(242.0533, 1348.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H12 N3 O4 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Crimidine","Annotations":"Crimidine [ C7 H10 Cl N3, overall=47.45, db=47.45, CAS ID=535-89-7, KEGG ID=C19138, METLIN ID=72879 ]","CAS Number":"535-89-7","ChEBI ID":"","Compound Name":"Crimidine","Ionization mode":"-","Mass":"171.0537","Retention Time":"6.057","Score":"47.45","KEGG ID":"C19138","MS1 Composite Spectrum":"(170.0468, 1275.92)(230.07, 1704.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 Cl N3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Crossbyanol A di-acetate","Annotations":"Crossbyanol A di-acetate [ C35 H21 Br7 O7, overall=67.04, db=67.04, METLIN ID=65381 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Crossbyanol A di-acetate","Ionization mode":"-","Mass":"1105.5577","Retention Time":"5.7745","Score":"67.04","KEGG ID":"","MS1 Composite Spectrum":"(1104.5514, 1285.59)(1105.5504, 980.49)(1106.5483, 1144.43)(1150.5538, 376.53)(1151.542, 602.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H21 Br7 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cucurbitacin F","Annotations":"Cucurbitacin F [ C30 H46 O7, overall=66.92, db=66.92, Lipid ID=LMST01010108, KEGG ID=C08798, METLIN ID=41671 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cucurbitacin F","Ionization mode":"-","Mass":"518.3232","Retention Time":"1.3464999","Score":"66.92","KEGG ID":"C08798","MS1 Composite Spectrum":"(517.3159, 2944.89)(518.3187, 1396.15)(519.3298, 718.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H46 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST01010108"},{"Metabolite":"Cucurbitacin F -1.5815","Annotations":"Cucurbitacin F [ C30 H46 O7, overall=67.44, db=67.44, Lipid ID=LMST01010108, KEGG ID=C08798, METLIN ID=41671 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cucurbitacin F -1.5815","Ionization mode":"-","Mass":"518.3235","Retention Time":"1.5815","Score":"67.44","KEGG ID":"C08798","MS1 Composite Spectrum":"(517.3162, 5208.85)(518.3198, 2215.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H46 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST01010108"},{"Metabolite":"Cyclacillin","Annotations":"Cyclacillin [ C15 H23 N3 O4 S, overall=51.19, db=51.19, CAS ID=3485-14-1, KEGG ID=C12766, METLIN ID=69480 ]","CAS Number":"3485-14-1","ChEBI ID":"","Compound Name":"Cyclacillin","Ionization mode":"-","Mass":"387.1498","Retention Time":"2.6665","Score":"51.19","KEGG ID":"C12766","MS1 Composite Spectrum":"(386.1426, 2838.1)(387.1329, 1064.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 N3 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cyhalothrin","Annotations":"Cyhalothrin [ C23 H19 Cl F3 N O3, overall=61.18, db=61.18, CAS ID=68085-85-8, KEGG ID=C10983, METLIN ID=68745 ]","CAS Number":"68085-85-8","ChEBI ID":"","Compound Name":"Cyhalothrin","Ionization mode":"-","Mass":"472.1059","Retention Time":"1.0145","Score":"61.18","KEGG ID":"C10983","MS1 Composite Spectrum":"(943.2023, 2039.77)(944.2019, 1368.71)(945.2006, 903.43)(471.1, 1276.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H19 Cl F3 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Cys Cys","Annotations":"Cys Cys Cys [ C9 H17 N3 O4 S3, overall=56.66, db=56.66, METLIN ID=18161 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Cys Cys","Ionization mode":"-","Mass":"327.0376","Retention Time":"0.6745","Score":"56.66","KEGG ID":"","MS1 Composite Spectrum":"(326.0303, 2081.67)(327.0341, 1032.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O4 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Trp Trp","Annotations":"Cys Trp Trp [ C25 H27 N5 O4 S, overall=59.22, db=59.22, METLIN ID=23137 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Trp Trp","Ionization mode":"-","Mass":"539.1861","Retention Time":"1.69","Score":"59.22","KEGG ID":"","MS1 Composite Spectrum":"(538.1788, 1469.28)(539.1841, 733.02)(540.1734, 974.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H27 N5 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Cytotrienin A","Annotations":"Cytotrienin A [ C37 H48 N2 O8, overall=67.95, db=67.95, CAS ID=189010-85-3, METLIN ID=44850 ]","CAS Number":"189010-85-3","ChEBI ID":"","Compound Name":"Cytotrienin A","Ionization mode":"-","Mass":"648.3431","Retention Time":"2.9415002","Score":"67.95","KEGG ID":"","MS1 Composite Spectrum":"(647.3358, 2255.2)(648.3365, 908.86)(649.3401, 681.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H48 N2 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin -3.5830002","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=77.43, db=77.43, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin -3.5830002","Ionization mode":"-","Mass":"592.3252","Retention Time":"3.5830002","Score":"77.43","KEGG ID":"C05148","MS1 Composite Spectrum":"(591.3179, 3915.93)(592.3212, 1175.62)(593.3229, 795.16)(637.3235, 2711.73)(638.327, 1515.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Debromohymenialdisine","Annotations":"Debromohymenialdisine [ C11 H11 N5 O2, overall=63.00, db=63.00, KEGG ID=C19897, METLIN ID=73418 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Debromohymenialdisine","Ionization mode":"-","Mass":"291.0951","Retention Time":"6.451","Score":"63","KEGG ID":"C19897","MS1 Composite Spectrum":"(290.0882, 3081.89)(291.0965, 737.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside","Annotations":"Decoside [ C30 H42 O9, overall=61.14, db=61.14, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside","Ionization mode":"-","Mass":"606.3039","Retention Time":"3.2480001","Score":"61.14","KEGG ID":"C08860","MS1 Composite Spectrum":"(605.2966, 3024.93)(606.2987, 1539.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deethylatrazine","Annotations":"Deethylatrazine [ C6 H10 Cl N5, overall=48.80, db=48.80, CAS ID=6190-65-4, KEGG ID=C06559, METLIN ID=66434 ]","CAS Number":"6190-65-4","ChEBI ID":"","Compound Name":"Deethylatrazine","Ionization mode":"-","Mass":"233.0663","Retention Time":"1.0115","Score":"48.8","KEGG ID":"C06559","MS1 Composite Spectrum":"(465.1255, 2406.95)(232.059, 2762.43)(233.0653, 1025.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 Cl N5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dehydroisoandrosterone 3-glucuronide","Annotations":"Dehydroisoandrosterone 3-glucuronide [ C25 H36 O8, overall=67.43, db=67.43, KEGG ID=C03033, METLIN ID=61649, HMP ID=HMDB10327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydroisoandrosterone 3-glucuronide","Ionization mode":"-","Mass":"464.2409","Retention Time":"1.6025","Score":"67.43","KEGG ID":"C03033","MS1 Composite Spectrum":"(463.2336, 3233.87)(464.2366, 1030.89)(465.245, 737.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O8","Frequency":"2","HMP ID":"HMDB10327","LMP ID":""},{"Metabolite":"Dehydropachyrrhizone","Annotations":"Dehydropachyrrhizone [ C20 H12 O7, overall=62.49, db=62.49, Lipid ID=LMPK12060061, METLIN ID=48072 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dehydropachyrrhizone","Ionization mode":"-","Mass":"410.0666","Retention Time":"0.742","Score":"62.49","KEGG ID":"","MS1 Composite Spectrum":"(409.0594, 4685.36)(410.063, 1112.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H12 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12060061"},{"Metabolite":"Delcosine","Annotations":"Delcosine [ C24 H39 N O7, overall=56.83, db=56.83, CAS ID=545-56-2, KEGG ID=C08676, METLIN ID=67111 ]","CAS Number":"545-56-2","ChEBI ID":"","Compound Name":"Delcosine","Ionization mode":"-","Mass":"453.2713","Retention Time":"1.2175","Score":"56.83","KEGG ID":"C08676","MS1 Composite Spectrum":"(452.264, 3573.24)(453.2704, 1569.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Deoxythymidine triphosphate (dTTP) -1.425","Annotations":"Deoxythymidine triphosphate (dTTP) [ C10 H17 N2 O14 P3, overall=51.26, db=51.26, CAS ID=365-08-2, KEGG ID=C00459, METLIN ID=3577 ]","CAS Number":"365-08-2","ChEBI ID":"","Compound Name":"Deoxythymidine triphosphate (dTTP) -1.425","Ionization mode":"-","Mass":"481.9921","Retention Time":"1.425","Score":"51.26","KEGG ID":"C00459","MS1 Composite Spectrum":"(480.9799, 1033.7)(541.0062, 13015.58)(542.0089, 2868.03)(543.003, 12155.91)(544.0021, 2040.76)(544.9996, 4467.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N2 O14 P3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyl fluvoxamine -2.951","Annotations":"Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=50.42, db=50.42, CAS ID=192876-02-1, METLIN ID=85030 ]","CAS Number":"192876-02-1","ChEBI ID":"","Compound Name":"Desmethyl fluvoxamine -2.951","Ionization mode":"-","Mass":"304.1417","Retention Time":"2.951","Score":"50.42","KEGG ID":"","MS1 Composite Spectrum":"(303.1345, 2571.75)(304.1284, 933.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 F3 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] -3.1875","Annotations":"DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C42 H70 O5, overall=45.62, db=45.62, Lipid ID=LMGL02010184, CAS ID=, METLIN ID=4544 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] -3.1875","Ionization mode":"-","Mass":"654.5172","Retention Time":"3.1875","Score":"45.62","KEGG ID":"","MS1 Composite Spectrum":"(653.51, 2700.46)(654.5142, 1130.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H70 O5","Frequency":"2","HMP ID":"","LMP ID":"LMGL02010184"},{"Metabolite":"DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)","Annotations":"DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0) [ C41 H68 O5, overall=44.91, db=44.91, METLIN ID=58836, HMP ID=HMDB07284 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)","Ionization mode":"-","Mass":"640.5018","Retention Time":"3.209","Score":"44.91","KEGG ID":"","MS1 Composite Spectrum":"(675.4716, 963.97)(639.4943, 4466.08)(640.4981, 1730.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H68 O5","Frequency":"2","HMP ID":"HMDB07284","LMP ID":""},{"Metabolite":"Diallyl Trisulfide","Annotations":"Diallyl Trisulfide [ C6 H10 S3, overall=36.43, db=36.43, CAS ID=2050-87-5, METLIN ID=64723 ]","CAS Number":"2050-87-5","ChEBI ID":"","Compound Name":"Diallyl Trisulfide","Ionization mode":"-","Mass":"223.9991","Retention Time":"0.978","Score":"36.43","KEGG ID":"","MS1 Composite Spectrum":"(222.9921, 7727.54)(223.9866, 1433.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dibutyl succinate -1.5015","Annotations":"Dibutyl succinate [ C12 H22 O4, overall=83.95, db=83.95, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ]","CAS Number":"141-03-7","ChEBI ID":"","Compound Name":"Dibutyl succinate -1.5015","Ionization mode":"-","Mass":"230.1519","Retention Time":"1.5015","Score":"83.95","KEGG ID":"C19143","MS1 Composite Spectrum":"(265.1187, 892.12)(229.1446, 4991.0)(230.1484, 816.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dichlorophene","Annotations":"Dichlorophene [ C13 H10 Cl2 O2, overall=38.00, db=38.00, CAS ID=97-23-4, KEGG ID=C14292, METLIN ID=44233 ]","CAS Number":"97-23-4","ChEBI ID":"","Compound Name":"Dichlorophene","Ionization mode":"-","Mass":"314.0094","Retention Time":"1.6324999","Score":"38","KEGG ID":"C14292","MS1 Composite Spectrum":"(313.0021, 5180.91)(314.0034, 1399.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Cl2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dichlorophene -1.8540001","Annotations":"Dichlorophene [ C13 H10 Cl2 O2, overall=46.08, db=46.08, CAS ID=97-23-4, KEGG ID=C14292, METLIN ID=44233 ]","CAS Number":"97-23-4","ChEBI ID":"","Compound Name":"Dichlorophene -1.8540001","Ionization mode":"-","Mass":"314.0096","Retention Time":"1.8540001","Score":"46.08","KEGG ID":"C14292","MS1 Composite Spectrum":"(313.0021, 5314.88)(314.005, 1367.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 Cl2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diclofop methyl -0.774","Annotations":"Diclofop methyl [ C16 H14 Cl2 O4, overall=47.71, db=47.71, CAS ID=51338-27-3, KEGG ID=C11021, METLIN ID=68778 ]","CAS Number":"51338-27-3","ChEBI ID":"","Compound Name":"Diclofop methyl -0.774","Ionization mode":"-","Mass":"400.0467","Retention Time":"0.774","Score":"47.71","KEGG ID":"C11021","MS1 Composite Spectrum":"(399.0394, 3112.53)(400.0409, 775.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 Cl2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dicyclohexyl phthalate","Annotations":"Dicyclohexyl phthalate [ C20 H26 O4, overall=56.79, db=56.79, CAS ID=84-61-7, KEGG ID=C14529, METLIN ID=70130 ]","CAS Number":"84-61-7","ChEBI ID":"","Compound Name":"Dicyclohexyl phthalate","Ionization mode":"-","Mass":"330.1848","Retention Time":"1.672","Score":"56.79","KEGG ID":"C14529","MS1 Composite Spectrum":"(329.1789, 3953.69)(330.1805, 1093.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethyl Oxalpropionate -2.7005","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=74.33, db=74.33, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate -2.7005","Ionization mode":"-","Mass":"202.0842","Retention Time":"2.7005","Score":"74.33","KEGG ID":"C04067","MS1 Composite Spectrum":"(201.0769, 6530.97)(202.0804, 1147.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylstilbestrol","Annotations":"Diethylstilbestrol [ C18 H20 O2, overall=59.40, db=59.40, CAS ID=56-53-1, KEGG ID=C07620, METLIN ID=561 ]","CAS Number":"56-53-1","ChEBI ID":"","Compound Name":"Diethylstilbestrol","Ionization mode":"-","Mass":"291.148","Retention Time":"1.5840001","Score":"59.4","KEGG ID":"C07620","MS1 Composite Spectrum":"(581.2912, 1411.3)(582.295, 910.75)(290.1395, 1242.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Diflufenican -0.98749995","Annotations":"Diflufenican [ C19 H11 F5 N2 O2, overall=76.92, db=76.92, CAS ID=83164-33-4, KEGG ID=C18549, METLIN ID=72354 ]","CAS Number":"83164-33-4","ChEBI ID":"","Compound Name":"Diflufenican -0.98749995","Ionization mode":"-","Mass":"440.0777","Retention Time":"0.98749995","Score":"76.92","KEGG ID":"C18549","MS1 Composite Spectrum":"(439.0705, 4641.26)(440.0741, 1099.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H11 F5 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroartemisinin","Annotations":"Dihydroartemisinin [ C15 H24 O5, overall=83.13, db=83.13, CAS ID=71939-50-9, METLIN ID=1119 ]","CAS Number":"71939-50-9","ChEBI ID":"","Compound Name":"Dihydroartemisinin","Ionization mode":"-","Mass":"284.1629","Retention Time":"1.619","Score":"83.13","KEGG ID":"","MS1 Composite Spectrum":"(319.1312, 2754.92)(283.1551, 16476.01)(284.1581, 3251.41)(329.1632, 1177.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrocodeine-6-glucuronide","Annotations":"Dihydrocodeine-6-glucuronide [ C24 H31 N O9, overall=69.83, db=69.83, CAS ID=88480-40-4, METLIN ID=2096 ]","CAS Number":"88480-40-4","ChEBI ID":"","Compound Name":"Dihydrocodeine-6-glucuronide","Ionization mode":"-","Mass":"537.2203","Retention Time":"1.4925001","Score":"69.83","KEGG ID":"","MS1 Composite Spectrum":"(536.213, 4759.0)(537.2169, 1747.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroisolysergic acid II -1.494","Annotations":"Dihydroisolysergic acid II [ C16 H18 N2 O2, overall=84.12, db=84.12, CAS ID=2481-70-1, METLIN ID=2262 ]","CAS Number":"2481-70-1","ChEBI ID":"","Compound Name":"Dihydroisolysergic acid II -1.494","Ionization mode":"-","Mass":"316.1454","Retention Time":"1.494","Score":"84.12","KEGG ID":"","MS1 Composite Spectrum":"(631.2847, 1189.78)(632.2806, 859.16)(315.1347, 4891.18)(316.1379, 1046.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester -1.7295","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=85.46, db=85.46, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","Compound Name":"Dihydrojasmonic Acid, Methyl Ester -1.7295","Ionization mode":"-","Mass":"272.1622","Retention Time":"1.7295","Score":"85.46","KEGG ID":"","MS1 Composite Spectrum":"(271.155, 7859.98)(272.1579, 1297.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroxycarteolol M2 -2.7884998","Annotations":"Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=77.07, db=77.07, CAS ID=, METLIN ID=1556 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dihydroxycarteolol M2 -2.7884998","Ionization mode":"-","Mass":"324.1685","Retention Time":"2.7884998","Score":"77.07","KEGG ID":"","MS1 Composite Spectrum":"(359.1375, 5216.58)(360.1409, 959.35)(361.1361, 1866.79)(323.1616, 5440.69)(324.1662, 1249.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyl sulfate -1.1625","Annotations":"Dimethyl sulfate [ C2 H6 O4 S, overall=88.70, db=88.70, CAS ID=77-78-1, KEGG ID=C19177, METLIN ID=72909 ]","CAS Number":"77-78-1","ChEBI ID":"","Compound Name":"Dimethyl sulfate -1.1625","Ionization mode":"-","Mass":"172.0041","Retention Time":"1.1625","Score":"88.7","KEGG ID":"C19177","MS1 Composite Spectrum":"(170.9968, 31221.95)(171.9998, 1614.39)(173.0039, 2039.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H6 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyldisulfide","Annotations":"Dimethyldisulfide [ C2 H6 S2, overall=43.02, db=43.02, CAS ID=624-92-0, KEGG ID=C08371, METLIN ID=58333, HMP ID=HMDB05879 ]","CAS Number":"624-92-0","ChEBI ID":"","Compound Name":"Dimethyldisulfide","Ionization mode":"-","Mass":"139.9958","Retention Time":"2.2154999","Score":"43.02","KEGG ID":"C08371","MS1 Composite Spectrum":"(278.9859, 698.36)(324.9915, 980.16)(138.9901, 1715.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H6 S2","Frequency":"2","HMP ID":"HMDB05879","LMP ID":""},{"Metabolite":"Dinoterb -2.1529999","Annotations":"Dinoterb [ C10 H12 N2 O5, overall=53.37, db=53.37, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ]","CAS Number":"1420-07-1","ChEBI ID":"","Compound Name":"Dinoterb -2.1529999","Ionization mode":"-","Mass":"240.0742","Retention Time":"2.1529999","Score":"53.37","KEGG ID":"C18671","MS1 Composite Spectrum":"(275.0435, 1704.15)(239.067, 5178.98)(240.0805, 1119.47)(241.0669, 1097.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dioxacarb -1.326","Annotations":"Dioxacarb [ C11 H13 N O4, overall=86.42, db=86.42, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ]","CAS Number":"6988-21-2","ChEBI ID":"","Compound Name":"Dioxacarb -1.326","Ionization mode":"-","Mass":"223.0844","Retention Time":"1.326","Score":"86.42","KEGG ID":"C18953","MS1 Composite Spectrum":"(258.0545, 1237.76)(222.0771, 15175.79)(223.0802, 2105.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Divostroside","Annotations":"Divostroside [ C30 H46 O8, overall=43.54, db=43.54, CAS ID=76704-78-4, KEGG ID=C08864, METLIN ID=67231 ]","CAS Number":"76704-78-4","ChEBI ID":"","Compound Name":"Divostroside","Ionization mode":"-","Mass":"534.3163","Retention Time":"1.411","Score":"43.54","KEGG ID":"C08864","MS1 Composite Spectrum":"(569.2871, 871.07)(533.3084, 1532.51)(534.312, 783.36)(593.3317, 1337.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H46 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dyphylline","Annotations":"Dyphylline [ C10 H14 N4 O4, overall=46.15, db=46.15, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ]","CAS Number":"479-18-5","ChEBI ID":"","Compound Name":"Dyphylline","Ionization mode":"-","Mass":"254.1001","Retention Time":"3.2565","Score":"46.15","KEGG ID":"C07819","MS1 Composite Spectrum":"(289.0703, 2972.02)(253.0919, 2586.86)(299.0988, 948.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Dyphylline -3.3130002","Annotations":"Dyphylline [ C10 H14 N4 O4, overall=47.24, db=47.24, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ]","CAS Number":"479-18-5","ChEBI ID":"","Compound Name":"Dyphylline -3.3130002","Ionization mode":"-","Mass":"254.1003","Retention Time":"3.3130002","Score":"47.24","KEGG ID":"C07819","MS1 Composite Spectrum":"(289.0706, 3243.08)(253.092, 2501.99)(299.0987, 1116.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"E-64c","Annotations":"E-64c [ C15 H26 N2 O5, overall=78.30, db=78.30, CAS ID=76684-89-4, METLIN ID=44982 ]","CAS Number":"76684-89-4","ChEBI ID":"","Compound Name":"E-64c","Ionization mode":"-","Mass":"314.1851","Retention Time":"1.129","Score":"78.3","KEGG ID":"","MS1 Composite Spectrum":"(313.1779, 6375.82)(314.1821, 1262.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"ecdysone palmitate","Annotations":"ecdysone palmitate [ C43 H74 O7, overall=49.65, db=49.65, Lipid ID=LMST01020036, KEGG ID=C02681, METLIN ID=57692 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ecdysone palmitate","Ionization mode":"-","Mass":"702.5438","Retention Time":"1.0764999","Score":"49.65","KEGG ID":"C02681","MS1 Composite Spectrum":"(701.5366, 3006.6)(702.54, 1584.45)(703.5507, 2383.32)(704.5527, 1124.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H74 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST01020036"},{"Metabolite":"Embigenin 2''-(2'''-acetylrhamnoside)","Annotations":"Embigenin 2''-(2'''-acetylrhamnoside) [ C31 H36 O15, overall=58.67, db=58.67, Lipid ID=LMPK12111025, METLIN ID=49452 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Embigenin 2''-(2'''-acetylrhamnoside)","Ionization mode":"-","Mass":"694.213","Retention Time":"1.8375001","Score":"58.67","KEGG ID":"","MS1 Composite Spectrum":"(693.205, 2268.9)(694.2069, 1240.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H36 O15","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111025"},{"Metabolite":"Enalkiren","Annotations":"Enalkiren [ C35 H56 N6 O6, overall=68.89, db=68.89, CAS ID=113082-98-7, KEGG ID=C07466, METLIN ID=66653 ]","CAS Number":"113082-98-7","ChEBI ID":"","Compound Name":"Enalkiren","Ionization mode":"-","Mass":"716.4466","Retention Time":"1.6745","Score":"68.89","KEGG ID":"C07466","MS1 Composite Spectrum":"(715.4399, 2731.13)(716.4418, 1196.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H56 N6 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Enicoflavine","Annotations":"Enicoflavine [ C10 H13 N O4, overall=46.03, db=46.03, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ]","CAS Number":"56050-08-9","ChEBI ID":"","Compound Name":"Enicoflavine","Ionization mode":"-","Mass":"211.084","Retention Time":"1.3245001","Score":"46.03","KEGG ID":"C09946","MS1 Composite Spectrum":"(481.1792, 766.22)(210.0767, 4004.53)(211.0879, 1099.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ent-afzelechin-7-O-beta-D-glucopyranoside","Annotations":"Ent-afzelechin-7-O-beta-D-glucopyranoside [ C21 H24 O10, overall=33.35, db=33.35, Lipid ID=LMPK12020033, METLIN ID=47249 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ent-afzelechin-7-O-beta-D-glucopyranoside","Ionization mode":"-","Mass":"436.1345","Retention Time":"5.6184998","Score":"33.35","KEGG ID":"","MS1 Composite Spectrum":"(435.1272, 4526.34)(436.132, 1138.97)(437.1253, 1847.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O10","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020033"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9115","Annotations":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=52.75, db=52.75, Lipid ID=LMPK12020069, METLIN ID=47285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9115","Ionization mode":"-","Mass":"278.0809","Retention Time":"2.9115","Score":"52.75","KEGG ID":"","MS1 Composite Spectrum":"(555.155, 2984.44)(556.1588, 903.36)(277.0732, 2021.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H28 O12","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020069"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9169998","Annotations":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=43.44, db=43.44, Lipid ID=LMPK12020069, METLIN ID=47285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9169998","Ionization mode":"-","Mass":"556.1619","Retention Time":"2.9169998","Score":"43.44","KEGG ID":"","MS1 Composite Spectrum":"(555.1547, 4109.44)(556.1615, 1293.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H28 O12","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020069"},{"Metabolite":"Epimedoside","Annotations":"Epimedoside [ C37 H44 O17, overall=39.96, db=39.96, Lipid ID=LMPK12112021, METLIN ID=50437 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epimedoside","Ionization mode":"-","Mass":"820.2844","Retention Time":"5.9484997","Score":"39.96","KEGG ID":"","MS1 Composite Spectrum":"(819.2771, 2365.89)(820.2801, 1150.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H44 O17","Frequency":"2","HMP ID":"","LMP ID":"LMPK12112021"},{"Metabolite":"Epimedoside A","Annotations":"Epimedoside A [ C32 H38 O15, overall=64.56, db=64.56, Lipid ID=LMPK12111716, METLIN ID=50132 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epimedoside A","Ionization mode":"-","Mass":"662.2229","Retention Time":"1.9","Score":"64.56","KEGG ID":"","MS1 Composite Spectrum":"(661.2156, 2188.5)(662.218, 903.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H38 O15","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111716"},{"Metabolite":"Epimedoside A -3.2555","Annotations":"Epimedoside A [ C32 H38 O15, overall=81.14, db=81.14, Lipid ID=LMPK12111716, METLIN ID=50132 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epimedoside A -3.2555","Ionization mode":"-","Mass":"662.223","Retention Time":"3.2555","Score":"81.14","KEGG ID":"","MS1 Composite Spectrum":"(661.2157, 4382.63)(662.2185, 1687.98)(663.2199, 865.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H38 O15","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111716"},{"Metabolite":"Ethacrynic acid M1","Annotations":"Ethacrynic acid M1 [ C16 H21 N O6 S, overall=72.48, db=72.48, CAS ID=, METLIN ID=2585 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ethacrynic acid M1","Ionization mode":"-","Mass":"355.109","Retention Time":"0.77","Score":"72.48","KEGG ID":"","MS1 Composite Spectrum":"(354.1017, 9434.76)(355.1058, 1939.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O6 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethionamide","Annotations":"Ethionamide [ C8 H10 N2 S, overall=87.03, db=87.03, CAS ID=536-33-4, KEGG ID=C07665, METLIN ID=2591 ]","CAS Number":"536-33-4","ChEBI ID":"","Compound Name":"Ethionamide","Ionization mode":"-","Mass":"166.0582","Retention Time":"1.191","Score":"87.03","KEGG ID":"C07665","MS1 Composite Spectrum":"(331.1127, 6015.86)(332.1167, 1098.8)(165.0502, 178287.67)(166.0531, 18480.59)(167.0564, 2326.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethofumesate","Annotations":"Ethofumesate [ C13 H18 O5 S, overall=94.57, db=94.57, CAS ID=26225-79-6, KEGG ID=C18829, METLIN ID=72594 ]","CAS Number":"26225-79-6","ChEBI ID":"","Compound Name":"Ethofumesate","Ionization mode":"-","Mass":"346.1084","Retention Time":"0.8655","Score":"94.57","KEGG ID":"C18829","MS1 Composite Spectrum":"(345.1011, 8656.0)(346.1042, 1858.45)(347.1008, 918.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl Oxalacetate","Annotations":"Ethyl Oxalacetate [ C8 H12 O5, overall=70.39, db=70.39, METLIN ID=6422, HMP ID=HMDB01998 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ethyl Oxalacetate","Ionization mode":"-","Mass":"188.0688","Retention Time":"1.7375","Score":"70.39","KEGG ID":"","MS1 Composite Spectrum":"(187.0613, 4455.72)(188.0637, 769.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O5","Frequency":"2","HMP ID":"HMDB01998","LMP ID":""},{"Metabolite":"Ethyl syringate","Annotations":"Ethyl syringate [ C11 H14 O5, overall=46.28, db=46.28, CAS ID=3943-80-4, METLIN ID=84963 ]","CAS Number":"3943-80-4","ChEBI ID":"","Compound Name":"Ethyl syringate","Ionization mode":"-","Mass":"226.0847","Retention Time":"1.5055","Score":"46.28","KEGG ID":"","MS1 Composite Spectrum":"(497.1676, 1644.69)(498.1709, 1016.77)(225.0774, 3678.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Euchrenone b3","Annotations":"Euchrenone b3 [ C27 H26 O7, overall=76.53, db=76.53, Lipid ID=LMPK12050325, METLIN ID=47832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Euchrenone b3","Ionization mode":"-","Mass":"462.1664","Retention Time":"3.092","Score":"76.53","KEGG ID":"","MS1 Composite Spectrum":"(461.1589, 4098.01)(462.1631, 1078.51)(463.1648, 625.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H26 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12050325"},{"Metabolite":"Euphornin","Annotations":"Euphornin [ C33 H44 O9, overall=77.59, db=77.59, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ]","CAS Number":"80454-47-3","ChEBI ID":"","Compound Name":"Euphornin","Ionization mode":"-","Mass":"584.3017","Retention Time":"1.2665","Score":"77.59","KEGG ID":"C19991","MS1 Composite Spectrum":"(583.2944, 7178.33)(584.2983, 2625.42)(585.3003, 1037.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Euphornin -1.4065","Annotations":"Euphornin [ C33 H44 O9, overall=56.08, db=56.08, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ]","CAS Number":"80454-47-3","ChEBI ID":"","Compound Name":"Euphornin -1.4065","Ionization mode":"-","Mass":"584.3003","Retention Time":"1.4065","Score":"56.08","KEGG ID":"C19991","MS1 Composite Spectrum":"(583.293, 2340.74)(584.2979, 1124.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"F4-Neuroprostane (7-series)","Annotations":"F4-Neuroprostane (7-series) [ C22 H34 O5, overall=40.58, db=40.58, KEGG ID=C13819, METLIN ID=69717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"F4-Neuroprostane (7-series)","Ionization mode":"-","Mass":"378.239","Retention Time":"1.247","Score":"40.58","KEGG ID":"C13819","MS1 Composite Spectrum":"(377.2317, 2541.51)(437.2514, 939.82)(423.2333, 649.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Faropenem","Annotations":"Faropenem [ C12 H15 N O5 S, overall=62.35, db=62.35, CAS ID=122547-49-3, KEGG ID=C13310, METLIN ID=69558 ]","CAS Number":"122547-49-3","ChEBI ID":"","Compound Name":"Faropenem","Ionization mode":"-","Mass":"331.0737","Retention Time":"2.4015","Score":"62.35","KEGG ID":"C13310","MS1 Composite Spectrum":"(330.0671, 2487.33)(331.065, 757.82)(332.0659, 589.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Felbamate monocarboxylate","Annotations":"Felbamate monocarboxylate [ C10 H11 N O4, overall=59.09, db=59.09, CAS ID=139262-66-1, KEGG ID=C16591, METLIN ID=2658 ]","CAS Number":"139262-66-1","ChEBI ID":"","Compound Name":"Felbamate monocarboxylate","Ionization mode":"-","Mass":"255.0746","Retention Time":"1.823","Score":"59.09","KEGG ID":"C16591","MS1 Composite Spectrum":"(254.0673, 2810.76)(255.0696, 930.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ferimzone","Annotations":"Ferimzone [ C15 H18 N4, overall=72.53, db=72.53, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ]","CAS Number":"89269-64-7","ChEBI ID":"","Compound Name":"Ferimzone","Ionization mode":"-","Mass":"300.1582","Retention Time":"2.3865","Score":"72.53","KEGG ID":"C18579","MS1 Composite Spectrum":"(299.1505, 3899.01)(300.1556, 992.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Filicin","Annotations":"Filicin [ C36 H44 O12, overall=40.43, db=40.43, CAS ID=4482-83-1, KEGG ID=C10693, METLIN ID=68501 ]","CAS Number":"4482-83-1","ChEBI ID":"","Compound Name":"Filicin","Ionization mode":"-","Mass":"728.3087","Retention Time":"3.0955","Score":"40.43","KEGG ID":"C10693","MS1 Composite Spectrum":"(727.3014, 2076.04)(728.3046, 803.01)(729.3119, 983.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H44 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"FK463","Annotations":"FK463 [ C56 H71 N9 O23 S, overall=38.73, db=38.73, CAS ID=208538-73-2, KEGG ID=C15819, METLIN ID=71102 ]","CAS Number":"208538-73-2","ChEBI ID":"","Compound Name":"FK463","Ionization mode":"-","Mass":"1315.4365","Retention Time":"5.691","Score":"38.73","KEGG ID":"C15819","MS1 Composite Spectrum":"(1314.4292, 1835.05)(1315.4343, 736.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C56 H71 N9 O23 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"flumethasone pivalate -2.0745","Annotations":"flumethasone pivalate [ C27 H36 F2 O6, overall=77.85, db=77.85, CAS ID=2002-29-1, METLIN ID=4030 ]","CAS Number":"2002-29-1","ChEBI ID":"","Compound Name":"flumethasone pivalate -2.0745","Ionization mode":"-","Mass":"494.2502","Retention Time":"2.0745","Score":"77.85","KEGG ID":"","MS1 Composite Spectrum":"(529.2188, 6414.01)(530.2233, 1886.39)(531.219, 2209.36)(532.222, 606.25)(493.244, 11517.42)(494.2473, 3927.98)(495.2517, 880.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fluorofelbamate","Annotations":"Fluorofelbamate [ C11 H13 F N2 O4, overall=9.51, db=9.51, CAS ID=726-99-8, KEGG ID=C15341, METLIN ID=70814 ]","CAS Number":"726-99-8","ChEBI ID":"","Compound Name":"Fluorofelbamate","Ionization mode":"-","Mass":"256.0827","Retention Time":"2.8404999","Score":"9.51","KEGG ID":"C15341","MS1 Composite Spectrum":"(291.0547, 1822.6)(255.0743, 2748.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 F N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fluphenazine (further oxidation of piperazine ring)","Annotations":"Fluphenazine (further oxidation of piperazine ring) [ C22 H26 F3 N3 O2 S, overall=52.77, db=52.77, CAS ID=, METLIN ID=2780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fluphenazine (further oxidation of piperazine ring)","Ionization mode":"-","Mass":"499.1782","Retention Time":"2.9295","Score":"52.77","KEGG ID":"","MS1 Composite Spectrum":"(498.17, 2762.61)(499.1684, 1165.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 F3 N3 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fluticasone 17-carboxylic acid","Annotations":"Fluticasone 17-carboxylic acid [ C21 H26 F2 O5, overall=45.39, db=45.39, CAS ID=28416-82-2, METLIN ID=85035 ]","CAS Number":"28416-82-2","ChEBI ID":"","Compound Name":"Fluticasone 17-carboxylic acid","Ionization mode":"-","Mass":"396.1781","Retention Time":"3.899","Score":"45.39","KEGG ID":"","MS1 Composite Spectrum":"(395.1708, 2548.35)(396.1689, 1024.19)(397.1579, 886.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 F2 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Flutolanil","Annotations":"Flutolanil [ C17 H16 F3 N O2, overall=49.21, db=49.21, CAS ID=66332-96-5, KEGG ID=C18502, METLIN ID=72308 ]","CAS Number":"66332-96-5","ChEBI ID":"","Compound Name":"Flutolanil","Ionization mode":"-","Mass":"369.117","Retention Time":"2.8600001","Score":"49.21","KEGG ID":"C18502","MS1 Composite Spectrum":"(368.1089, 4198.12)(369.1254, 1608.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 F3 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Formimino-L-glutamic acid -2.1475","Annotations":"Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=98.97, db=98.97, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ]","CAS Number":"816-90-0","ChEBI ID":"","Compound Name":"Formimino-L-glutamic acid -2.1475","Ionization mode":"-","Mass":"174.0643","Retention Time":"2.1475","Score":"98.97","KEGG ID":"C00439","MS1 Composite Spectrum":"(347.1249, 638.45)(173.057, 47881.73)(174.0599, 3704.62)(175.0618, 1145.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Formimino-L-glutamic acid -2.313","Annotations":"Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=95.42, db=95.42, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ]","CAS Number":"816-90-0","ChEBI ID":"","Compound Name":"Formimino-L-glutamic acid -2.313","Ionization mode":"-","Mass":"174.0644","Retention Time":"2.313","Score":"95.42","KEGG ID":"C00439","MS1 Composite Spectrum":"(173.0571, 31968.63)(174.06, 2594.53)(175.0617, 1389.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furafylline -6.058","Annotations":"Furafylline [ C12 H12 N4 O3, overall=86.72, db=86.72, CAS ID=80288-49-9, METLIN ID=24065 ]","CAS Number":"80288-49-9","ChEBI ID":"","Compound Name":"Furafylline -6.058","Ionization mode":"-","Mass":"306.095","Retention Time":"6.058","Score":"86.72","KEGG ID":"","MS1 Composite Spectrum":"(305.0877, 24014.43)(306.0918, 3590.06)(307.0997, 1124.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furamizole","Annotations":"Furamizole [ C12 H8 N4 O5, overall=56.90, db=56.90, CAS ID=17505-25-8, KEGG ID=C14304, METLIN ID=69954 ]","CAS Number":"17505-25-8","ChEBI ID":"","Compound Name":"Furamizole","Ionization mode":"-","Mass":"334.0567","Retention Time":"2.2684999","Score":"56.9","KEGG ID":"C14304","MS1 Composite Spectrum":"(333.0498, 3197.48)(334.0541, 656.5)(335.0463, 701.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=84.52, db=84.52, 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":"216.0997","Retention Time":"1.522","Score":"84.52","KEGG ID":"C14280","MS1 Composite Spectrum":"(215.0925, 10254.89)(216.0962, 1420.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal -1.7055","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=86.26, db=86.26, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal -1.7055","Ionization mode":"-","Mass":"216.1001","Retention Time":"1.7055","Score":"86.26","KEGG ID":"C14280","MS1 Composite Spectrum":"(215.0926, 14522.89)(216.0959, 1823.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal -2.4085002","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=85.81, db=85.81, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal -2.4085002","Ionization mode":"-","Mass":"216.0997","Retention Time":"2.4085002","Score":"85.81","KEGG ID":"C14280","MS1 Composite Spectrum":"(215.0925, 15570.65)(216.0962, 2009.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Furocaespitane","Annotations":"Furocaespitane [ C12 H16 Br Cl O, overall=49.01, db=49.01, CAS ID=51847-78-0, KEGG ID=C17113, METLIN ID=71572 ]","CAS Number":"51847-78-0","ChEBI ID":"","Compound Name":"Furocaespitane","Ionization mode":"-","Mass":"350.0305","Retention Time":"0.9095","Score":"49.01","KEGG ID":"C17113","MS1 Composite Spectrum":"(349.0238, 2757.92)(350.0166, 1173.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 Br Cl O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin H","Annotations":"Fusicoccin H [ C26 H42 O8, overall=58.87, db=58.87, 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":"482.287","Retention Time":"2.3055","Score":"58.87","KEGG ID":"C09093","MS1 Composite Spectrum":"(517.2568, 22624.17)(518.2603, 6440.14)(481.2799, 22516.47)(482.2836, 6675.24)(483.2869, 1606.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Futalosine","Annotations":"Futalosine [ C19 H18 N4 O7, overall=56.89, db=56.89, CAS ID=, KEGG ID=C16999, METLIN ID=63994 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Futalosine","Ionization mode":"-","Mass":"414.1174","Retention Time":"1.537","Score":"56.89","KEGG ID":"C16999","MS1 Composite Spectrum":"(413.1095, 2836.01)(414.1142, 1596.91)(459.1108, 879.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Galactinol dihydrate -5.777","Annotations":"Galactinol dihydrate [ C12 H22 O11, overall=71.79, db=71.79, METLIN ID=62462, HMP ID=HMDB11739 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Galactinol dihydrate -5.777","Ionization mode":"-","Mass":"342.116","Retention Time":"5.777","Score":"71.79","KEGG ID":"","MS1 Composite Spectrum":"(341.1084, 6105.61)(342.1131, 1271.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"2","HMP ID":"HMDB11739","LMP ID":""},{"Metabolite":"Galactitol 1-phosphate","Annotations":"Galactitol 1-phosphate [ C6 H15 O9 P, overall=46.31, db=46.31, CAS ID=15664-55-8, KEGG ID=C06311, METLIN ID=63172 ]","CAS Number":"15664-55-8","ChEBI ID":"","Compound Name":"Galactitol 1-phosphate","Ionization mode":"-","Mass":"308.051","Retention Time":"2.148","Score":"46.31","KEGG ID":"C06311","MS1 Composite Spectrum":"(307.042, 3193.01)(308.0444, 1130.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 O9 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"geodisterol-O-sulfite","Annotations":"geodisterol-O-sulfite [ C28 H42 O6 S, overall=57.21, db=57.21, Lipid ID=LMST01040193, METLIN ID=84129 ]","CAS Number":"","ChEBI ID":"","Compound Name":"geodisterol-O-sulfite","Ionization mode":"-","Mass":"566.291","Retention Time":"1.048","Score":"57.21","KEGG ID":"","MS1 Composite Spectrum":"(565.2838, 2014.67)(566.2852, 958.92)(567.2945, 941.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 O6 S","Frequency":"2","HMP ID":"","LMP ID":"LMST01040193"},{"Metabolite":"Ginkgolide C","Annotations":"Ginkgolide C [ C20 H24 O11, overall=57.78, db=57.78, KEGG ID=C07603, METLIN ID=41246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ginkgolide C","Ionization mode":"-","Mass":"440.1315","Retention Time":"0.967","Score":"57.78","KEGG ID":"C07603","MS1 Composite Spectrum":"(439.1252, 2098.82)(440.1272, 1225.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Thr Glu","Annotations":"Gln Thr Glu [ C14 H24 N4 O8, overall=46.19, db=46.19, METLIN ID=18801 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Thr Glu","Ionization mode":"-","Mass":"211.0837","Retention Time":"1.1675","Score":"46.19","KEGG ID":"","MS1 Composite Spectrum":"(421.1569, 1403.11)(210.0767, 1033.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 N4 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Trp Lys","Annotations":"Gln Trp Lys [ C22 H32 N6 O5, overall=72.37, db=72.37, METLIN ID=22689 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Trp Lys","Ionization mode":"-","Mass":"520.2624","Retention Time":"2.321","Score":"72.37","KEGG ID":"","MS1 Composite Spectrum":"(519.2552, 8025.03)(520.2584, 2191.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 N6 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln Ile","Annotations":"Glu Gln Ile [ C16 H28 N4 O7, overall=71.24, db=71.24, METLIN ID=21718 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln Ile","Ionization mode":"-","Mass":"434.1993","Retention Time":"5.711","Score":"71.24","KEGG ID":"","MS1 Composite Spectrum":"(433.1921, 8435.19)(434.1975, 1974.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Glu Arg","Annotations":"Glu Glu Arg [ C16 H28 N6 O8, overall=69.34, db=69.34, METLIN ID=16976 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Glu Arg","Ionization mode":"-","Mass":"492.2178","Retention Time":"1.266","Score":"69.34","KEGG ID":"","MS1 Composite Spectrum":"(491.2106, 2327.89)(492.2146, 733.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Leu Trp","Annotations":"Glu Leu Trp [ C22 H30 N4 O6, overall=63.55, db=63.55, METLIN ID=22870 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Leu Trp","Ionization mode":"-","Mass":"446.2193","Retention Time":"1.1800001","Score":"63.55","KEGG ID":"","MS1 Composite Spectrum":"(445.2116, 3763.44)(446.2143, 1240.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H30 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Trp Trp","Annotations":"Glu Trp Trp [ C27 H29 N5 O6, overall=71.08, db=71.08, METLIN ID=22532 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Trp Trp","Ionization mode":"-","Mass":"519.2106","Retention Time":"1.1745","Score":"71.08","KEGG ID":"","MS1 Composite Spectrum":"(518.2034, 3614.66)(519.2062, 1352.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 N5 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glucocheirolin","Annotations":"Glucocheirolin [ C11 H21 N O11 S3, overall=75.07, db=75.07, CAS ID=15592-36-6, KEGG ID=C08405, METLIN ID=66948 ]","CAS Number":"15592-36-6","ChEBI ID":"","Compound Name":"Glucocheirolin","Ionization mode":"-","Mass":"439.0282","Retention Time":"2.1205","Score":"75.07","KEGG ID":"C08405","MS1 Composite Spectrum":"(473.9974, 3145.02)(475.0003, 932.25)(475.9946, 2707.64)(476.9972, 757.27)(477.9934, 935.59)(438.0208, 1840.96)(484.0267, 1546.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O11 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glucohirsutin","Annotations":"Glucohirsutin [ C16 H31 N O10 S3, overall=61.77, db=61.77, KEGG ID=C17271, METLIN ID=71617 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glucohirsutin","Ionization mode":"-","Mass":"493.1134","Retention Time":"1.34","Score":"61.77","KEGG ID":"C17271","MS1 Composite Spectrum":"(492.1095, 969.5)(552.1271, 6273.2)(553.1322, 2044.03)(554.1235, 6239.77)(555.1297, 1951.98)(556.121, 2013.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 N O10 S3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine -6.7135","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=76.88, db=76.88, 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 -6.7135","Ionization mode":"-","Mass":"188.116","Retention Time":"6.7135","Score":"76.88","KEGG ID":"C02155","MS1 Composite Spectrum":"(187.1088, 7073.72)(188.1112, 1127.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"2","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"Goitrin","Annotations":"Goitrin [ C5 H7 N O S, overall=46.00, db=46.00, CAS ID=500-12-9, KEGG ID=C16817, METLIN ID=71365 ]","CAS Number":"500-12-9","ChEBI ID":"","Compound Name":"Goitrin","Ionization mode":"-","Mass":"106.0258","Retention Time":"2.2055001","Score":"46","KEGG ID":"C16817","MS1 Composite Spectrum":"(271.0626, 1247.13)(257.0429, 1981.85)(105.0171, 1078.76)(151.0249, 802.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 N O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Grepafloxacin glucuronide -3.035","Annotations":"Grepafloxacin glucuronide [ C25 H30 F N3 O9, overall=51.64, db=51.64, KEGG ID=C11597, METLIN ID=69120 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Grepafloxacin glucuronide -3.035","Ionization mode":"-","Mass":"535.1996","Retention Time":"3.035","Score":"51.64","KEGG ID":"C11597","MS1 Composite Spectrum":"(534.1926, 2153.73)(535.1947, 1124.14)(580.1975, 2303.69)(581.2007, 1033.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 F N3 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"GYKI 52895","Annotations":"GYKI 52895 [ C17 H17 N3 O2, overall=66.85, db=66.85, CAS ID=869360-93-0, KEGG ID=C15094, METLIN ID=70587 ]","CAS Number":"869360-93-0","ChEBI ID":"","Compound Name":"GYKI 52895","Ionization mode":"-","Mass":"341.1373","Retention Time":"1.1099999","Score":"66.85","KEGG ID":"C15094","MS1 Composite Spectrum":"(340.1301, 3729.91)(341.1331, 1257.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Heudelottin C","Annotations":"Heudelottin C [ C39 H54 O11, overall=57.10, db=57.10, CAS ID=, METLIN ID=43978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Heudelottin C","Ionization mode":"-","Mass":"698.3693","Retention Time":"1.0445","Score":"57.1","KEGG ID":"","MS1 Composite Spectrum":"(697.3604, 3441.27)(698.3605, 2029.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H54 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hexacosanedioic acid","Annotations":"Hexacosanedioic acid [ C26 H50 O4, overall=77.19, db=77.19, Lipid ID=LMFA01170040, METLIN ID=35992 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hexacosanedioic acid","Ionization mode":"-","Mass":"426.3705","Retention Time":"1.267","Score":"77.19","KEGG ID":"","MS1 Composite Spectrum":"(425.3632, 3552.58)(426.3664, 1179.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H50 O4","Frequency":"2","HMP ID":"","LMP ID":"LMFA01170040"},{"Metabolite":"Hippurin-1","Annotations":"Hippurin-1 [ C30 H48 O7, overall=55.55, db=55.55, Lipid ID=LMST01090003, METLIN ID=84246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hippurin-1","Ionization mode":"-","Mass":"520.3387","Retention Time":"1.3355","Score":"55.55","KEGG ID":"","MS1 Composite Spectrum":"(519.331, 1261.67)(520.3294, 626.98)(521.3433, 1886.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST01090003"},{"Metabolite":"His Arg Arg","Annotations":"His Arg Arg [ C18 H33 N11 O4, overall=61.55, db=61.55, METLIN ID=23520 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Arg Arg","Ionization mode":"-","Mass":"513.2758","Retention Time":"3.639","Score":"61.55","KEGG ID":"","MS1 Composite Spectrum":"(512.2685, 2059.31)(513.2706, 767.75)(514.281, 1083.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H33 N11 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Homaline","Annotations":"Homaline [ C30 H42 N4 O2, overall=53.74, db=53.74, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ]","CAS Number":"20410-93-9","ChEBI ID":"","Compound Name":"Homaline","Ionization mode":"-","Mass":"550.3552","Retention Time":"1.3615","Score":"53.74","KEGG ID":"C10599","MS1 Composite Spectrum":"(549.3479, 1353.84)(550.3446, 669.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Homaline -5.9490004","Annotations":"Homaline [ C30 H42 N4 O2, overall=67.85, db=67.85, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ]","CAS Number":"20410-93-9","ChEBI ID":"","Compound Name":"Homaline -5.9490004","Ionization mode":"-","Mass":"550.3514","Retention Time":"5.9490004","Score":"67.85","KEGG ID":"C10599","MS1 Composite Spectrum":"(549.3441, 2275.29)(550.3466, 1028.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Homatropine -1.339","Annotations":"Homatropine [ C16 H21 N O3, overall=64.41, db=64.41, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ]","CAS Number":"87-00-3","ChEBI ID":"","Compound Name":"Homatropine -1.339","Ionization mode":"-","Mass":"275.152","Retention Time":"1.339","Score":"64.41","KEGG ID":"C07814","MS1 Composite Spectrum":"(274.1447, 3277.27)(275.147, 1021.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hyaluronic acid","Annotations":"Hyaluronic acid [ C16 H27 N O12, overall=73.69, db=73.69, CAS ID=9004-61-9, KEGG ID=C00518, METLIN ID=58088, HMP ID=HMDB02061 ]","CAS Number":"9004-61-9","ChEBI ID":"","Compound Name":"Hyaluronic acid","Ionization mode":"-","Mass":"485.1741","Retention Time":"5.4225","Score":"73.69","KEGG ID":"C00518","MS1 Composite Spectrum":"(484.1668, 5856.16)(485.171, 1553.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N O12","Frequency":"2","HMP ID":"HMDB02061","LMP ID":""},{"Metabolite":"Hydrocortisone butyrate propionate -1.259","Annotations":"Hydrocortisone butyrate propionate [ C28 H40 O7, overall=70.60, db=70.60, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydrocortisone butyrate propionate -1.259","Ionization mode":"-","Mass":"488.2755","Retention Time":"1.259","Score":"70.6","KEGG ID":"C13358","MS1 Composite Spectrum":"(487.2683, 4729.27)(488.2716, 1578.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H40 O7","Frequency":"2","HMP ID":"","LMP ID":"LMST02030128"},{"Metabolite":"Hydroxyibuprofen -1.5834999","Annotations":"Hydroxyibuprofen [ C13 H18 O3, overall=36.22, db=36.22, CAS ID=51146-55-5, METLIN ID=691 ]","CAS Number":"51146-55-5","ChEBI ID":"","Compound Name":"Hydroxyibuprofen -1.5834999","Ionization mode":"-","Mass":"268.1305","Retention Time":"1.5834999","Score":"36.22","KEGG ID":"","MS1 Composite Spectrum":"(535.2554, 1187.01)(267.1221, 1279.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hypercalin B","Annotations":"Hypercalin B [ C33 H42 O5, overall=58.11, db=58.11, CAS ID=125583-45-1, KEGG ID=C09941, METLIN ID=68028 ]","CAS Number":"125583-45-1","ChEBI ID":"","Compound Name":"Hypercalin B","Ionization mode":"-","Mass":"564.3053","Retention Time":"1.247","Score":"58.11","KEGG ID":"C09941","MS1 Composite Spectrum":"(563.2989, 2968.56)(564.3013, 1218.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H42 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Hypotaurocyamine","Annotations":"Hypotaurocyamine [ C3 H9 N3 O2 S, overall=68.26, db=68.26, KEGG ID=C02419, METLIN ID=65766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hypotaurocyamine","Ionization mode":"-","Mass":"197.047","Retention Time":"1.2114999","Score":"68.26","KEGG ID":"C02419","MS1 Composite Spectrum":"(196.0398, 12913.36)(197.0419, 2854.27)(198.0338, 1242.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H9 N3 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ile Val Trp","Annotations":"Ile Val Trp [ C22 H32 N4 O4, overall=81.02, db=81.02, METLIN ID=21111 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Val Trp","Ionization mode":"-","Mass":"462.2474","Retention Time":"6.5985003","Score":"81.02","KEGG ID":"","MS1 Composite Spectrum":"(461.2401, 3478.28)(462.2438, 954.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ile-HoPhe-OH","Annotations":"Ile-HoPhe-OH [ C21 H24 N2 O6, overall=65.19, db=65.19, METLIN ID=65359 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile-HoPhe-OH","Ionization mode":"-","Mass":"400.162","Retention Time":"2.426","Score":"65.19","KEGG ID":"","MS1 Composite Spectrum":"(399.1547, 2206.72)(400.1611, 710.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ile-lle-OH","Annotations":"Ile-lle-OH [ C17 H24 N2 O6, overall=75.91, db=75.91, METLIN ID=65259 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile-lle-OH","Ionization mode":"-","Mass":"352.1637","Retention Time":"2.217","Score":"75.91","KEGG ID":"","MS1 Composite Spectrum":"(351.1564, 4323.36)(352.1586, 1119.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde -4.4820004","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=55.60, db=55.60, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ]","CAS Number":"487-89-8","ChEBI ID":"","Compound Name":"Indole-3-carboxaldehyde -4.4820004","Ionization mode":"-","Mass":"145.0527","Retention Time":"4.4820004","Score":"55.6","KEGG ID":"C08493","MS1 Composite Spectrum":"(144.0454, 3398.39)(145.0473, 1166.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ingenol 3,20-dibenzoate -3.257","Annotations":"Ingenol 3,20-dibenzoate [ C34 H36 O7, overall=49.65, db=49.65, CAS ID=59086-90-7, KEGG ID=C09113, METLIN ID=67437 ]","CAS Number":"59086-90-7","ChEBI ID":"","Compound Name":"Ingenol 3,20-dibenzoate -3.257","Ionization mode":"-","Mass":"602.256","Retention Time":"3.257","Score":"49.65","KEGG ID":"C09113","MS1 Composite Spectrum":"(601.2487, 3723.26)(602.251, 1443.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H36 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Iprobenfos","Annotations":"Iprobenfos [ C13 H21 O3 P S, overall=62.03, db=62.03, CAS ID=26087-47-8, KEGG ID=C15230, METLIN ID=70711 ]","CAS Number":"26087-47-8","ChEBI ID":"","Compound Name":"Iprobenfos","Ionization mode":"-","Mass":"288.0954","Retention Time":"4.445","Score":"62.03","KEGG ID":"C15230","MS1 Composite Spectrum":"(323.0642, 783.38)(287.0889, 2852.6)(288.0904, 650.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 O3 P S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isodalbergin","Annotations":"Isodalbergin [ C16 H12 O4, overall=64.89, db=64.89, Lipid ID=LMPK12100007, METLIN ID=48369 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isodalbergin","Ionization mode":"-","Mass":"268.0741","Retention Time":"1.1600001","Score":"64.89","KEGG ID":"","MS1 Composite Spectrum":"(267.0668, 4750.52)(268.069, 1424.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 O4","Frequency":"2","HMP ID":"","LMP ID":"LMPK12100007"},{"Metabolite":"Isodalbergin -1.199","Annotations":"Isodalbergin [ C16 H12 O4, overall=51.05, db=51.05, Lipid ID=LMPK12100007, METLIN ID=48369 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isodalbergin -1.199","Ionization mode":"-","Mass":"268.0739","Retention Time":"1.199","Score":"51.05","KEGG ID":"","MS1 Composite Spectrum":"(267.0666, 3713.48)(268.0725, 1398.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 O4","Frequency":"2","HMP ID":"","LMP ID":"LMPK12100007"},{"Metabolite":"Isoguanosine -2.4029999","Annotations":"Isoguanosine [ C10 H13 N5 O5, overall=53.72, db=53.72, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ]","CAS Number":"1818-71-9","ChEBI ID":"","Compound Name":"Isoguanosine -2.4029999","Ionization mode":"-","Mass":"329.0979","Retention Time":"2.4029999","Score":"53.72","KEGG ID":"C08432","MS1 Composite Spectrum":"(328.0906, 3457.21)(329.0905, 1375.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N5 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Isorhamnetin 3-gentiotrioside","Annotations":"Isorhamnetin 3-gentiotrioside [ C34 H42 O22, overall=55.63, db=55.63, Lipid ID=LMPK12112346, METLIN ID=50762 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isorhamnetin 3-gentiotrioside","Ionization mode":"-","Mass":"802.2134","Retention Time":"7.172","Score":"55.63","KEGG ID":"","MS1 Composite Spectrum":"(801.2061, 2894.33)(802.2084, 986.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H42 O22","Frequency":"2","HMP ID":"","LMP ID":"LMPK12112346"},{"Metabolite":"JP104","Annotations":"JP104 [ C25 H30 N2 O3, overall=65.68, db=65.68, METLIN ID=45145 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JP104","Ionization mode":"-","Mass":"466.2461","Retention Time":"1.5285001","Score":"65.68","KEGG ID":"","MS1 Composite Spectrum":"(465.2389, 4959.54)(466.2414, 1641.96)(467.2429, 1974.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 018 6-methoxyindole analog","Annotations":"JWH 018 6-methoxyindole analog [ C25 H25 N O2, overall=35.71, db=35.71, METLIN ID=64783 ]","CAS Number":"","ChEBI ID":"","Compound Name":"JWH 018 6-methoxyindole analog","Ionization mode":"-","Mass":"431.2113","Retention Time":"1.378","Score":"35.71","KEGG ID":"","MS1 Composite Spectrum":"(430.204, 2513.68)(431.1979, 1054.64)(432.1997, 887.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H25 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kaempferol 3-(2''-(E)-p-coumaroyl-6''-acetylglucoside)","Annotations":"Kaempferol 3-(2''-(E)-p-coumaroyl-6''-acetylglucoside) [ C32 H28 O14, overall=55.57, db=55.57, Lipid ID=LMPK12111945, METLIN ID=50361 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kaempferol 3-(2''-(E)-p-coumaroyl-6''-acetylglucoside)","Ionization mode":"-","Mass":"348.0836","Retention Time":"1.3180001","Score":"55.57","KEGG ID":"","MS1 Composite Spectrum":"(695.1597, 1098.2)(696.1657, 644.16)(347.0766, 896.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H28 O14","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111945"},{"Metabolite":"Kalbreclasine","Annotations":"Kalbreclasine [ C20 H23 N O12, overall=54.36, db=54.36, CAS ID=98900-01-7, KEGG ID=C08529, METLIN ID=67046 ]","CAS Number":"98900-01-7","ChEBI ID":"","Compound Name":"Kalbreclasine","Ionization mode":"-","Mass":"515.1249","Retention Time":"1.4684999","Score":"54.36","KEGG ID":"C08529","MS1 Composite Spectrum":"(514.1184, 3117.82)(515.1213, 1271.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kanokoside C","Annotations":"Kanokoside C [ C27 H42 O17, overall=63.99, db=63.99, KEGG ID=C17430, METLIN ID=71686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanokoside C","Ionization mode":"-","Mass":"638.2429","Retention Time":"1.1025","Score":"63.99","KEGG ID":"C17430","MS1 Composite Spectrum":"(637.2356, 4121.33)(638.2401, 1591.27)(639.2332, 1253.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 O17","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Kanokoside C -1.0735","Annotations":"Kanokoside C [ C27 H42 O17, overall=48.61, db=48.61, KEGG ID=C17430, METLIN ID=71686 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kanokoside C -1.0735","Ionization mode":"-","Mass":"698.265","Retention Time":"1.0735","Score":"48.61","KEGG ID":"C17430","MS1 Composite Spectrum":"(697.2577, 6361.57)(698.2654, 2610.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 O17","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Khellin","Annotations":"Khellin [ C14 H12 O5, overall=75.87, db=75.87, Lipid ID=LMPK13110001, CAS ID=82-02-0, KEGG ID=C09010, METLIN ID=41035 ]","CAS Number":"82-02-0","ChEBI ID":"","Compound Name":"Khellin","Ionization mode":"-","Mass":"260.069","Retention Time":"1.48","Score":"75.87","KEGG ID":"C09010","MS1 Composite Spectrum":"(259.0617, 9100.75)(260.0639, 1948.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O5","Frequency":"2","HMP ID":"","LMP ID":"LMPK13110001"},{"Metabolite":"Kurilensoside J","Annotations":"Kurilensoside J [ C37 H64 O14, overall=72.68, db=72.68, Lipid ID=LMST05050020, METLIN ID=84940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside J","Ionization mode":"-","Mass":"792.4475","Retention Time":"1.9005","Score":"72.68","KEGG ID":"","MS1 Composite Spectrum":"(791.4403, 6258.54)(792.4437, 2675.44)(793.4443, 1381.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H64 O14","Frequency":"2","HMP ID":"","LMP ID":"LMST05050020"},{"Metabolite":"Kurilensoside J -1.8994999","Annotations":"Kurilensoside J [ C37 H64 O14, overall=51.01, db=51.01, Lipid ID=LMST05050020, METLIN ID=84940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside J -1.8994999","Ionization mode":"-","Mass":"778.431","Retention Time":"1.8994999","Score":"51.01","KEGG ID":"","MS1 Composite Spectrum":"(777.4252, 1916.21)(778.4276, 1087.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H64 O14","Frequency":"2","HMP ID":"","LMP ID":"LMST05050020"},{"Metabolite":"Kurilensoside J -3.255","Annotations":"Kurilensoside J [ C37 H64 O14, overall=51.83, db=51.83, Lipid ID=LMST05050020, METLIN ID=84940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside J -3.255","Ionization mode":"-","Mass":"778.4319","Retention Time":"3.255","Score":"51.83","KEGG ID":"","MS1 Composite Spectrum":"(777.4247, 2159.57)(778.4295, 1336.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H64 O14","Frequency":"2","HMP ID":"","LMP ID":"LMST05050020"},{"Metabolite":"Kurilensoside J -3.256","Annotations":"Kurilensoside J [ C37 H64 O14, overall=83.05, db=83.05, Lipid ID=LMST05050020, METLIN ID=84940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside J -3.256","Ionization mode":"-","Mass":"792.4478","Retention Time":"3.256","Score":"83.05","KEGG ID":"","MS1 Composite Spectrum":"(791.4405, 6860.83)(792.4436, 3338.91)(793.4461, 1174.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H64 O14","Frequency":"2","HMP ID":"","LMP ID":"LMST05050020"},{"Metabolite":"Lactone of PGF-MUM","Annotations":"Lactone of PGF-MUM [ C16 H24 O5, overall=81.03, db=81.03, CAS ID=, METLIN ID=2295 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lactone of PGF-MUM","Ionization mode":"-","Mass":"296.1621","Retention Time":"1.382","Score":"81.03","KEGG ID":"","MS1 Composite Spectrum":"(295.155, 3621.15)(296.1576, 778.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin A","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=64.54, db=64.54, 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":"620.2865","Retention Time":"2.1505","Score":"64.54","KEGG ID":"C08872","MS1 Composite Spectrum":"(655.2586, 1506.39)(619.2766, 2436.28)(620.2798, 1277.78)(621.2867, 1109.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=56.70, db=56.70, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B","Ionization mode":"-","Mass":"604.289","Retention Time":"1.425","Score":"56.7","KEGG ID":"C08873","MS1 Composite Spectrum":"(639.259, 2253.32)(640.2585, 1101.88)(641.261, 1268.44)(603.2814, 5187.77)(604.2857, 1765.36)(605.2967, 1516.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B -2.429","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=43.00, db=43.00, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B -2.429","Ionization mode":"-","Mass":"604.2891","Retention Time":"2.429","Score":"43","KEGG ID":"C08873","MS1 Composite Spectrum":"(639.2579, 1059.44)(603.282, 1904.95)(604.2851, 1270.53)(605.2979, 1885.93)(606.2966, 296.76)(607.2887, 499.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B -2.6065001","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=57.70, db=57.70, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B -2.6065001","Ionization mode":"-","Mass":"650.297","Retention Time":"2.6065001","Score":"57.7","KEGG ID":"C08873","MS1 Composite Spectrum":"(649.29, 4382.72)(650.293, 1569.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Landomycin D","Annotations":"Landomycin D [ C31 H34 O12, overall=53.94, db=53.94, KEGG ID=C18684, METLIN ID=72464 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Landomycin D","Ionization mode":"-","Mass":"598.2075","Retention Time":"1.8985","Score":"53.94","KEGG ID":"C18684","MS1 Composite Spectrum":"(597.2002, 3006.88)(598.1991, 1502.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H34 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lathyrine","Annotations":"Lathyrine [ C7 H10 N4 O2, overall=65.03, db=65.03, CAS ID=13089-99-1, KEGG ID=C08290, METLIN ID=66888 ]","CAS Number":"13089-99-1","ChEBI ID":"","Compound Name":"Lathyrine","Ionization mode":"-","Mass":"182.0792","Retention Time":"3.3385","Score":"65.03","KEGG ID":"C08290","MS1 Composite Spectrum":"(217.0494, 1529.79)(181.0719, 5026.62)(182.0777, 798.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lathyrine -5.696","Annotations":"Lathyrine [ C7 H10 N4 O2, overall=46.18, db=46.18, CAS ID=13089-99-1, KEGG ID=C08290, METLIN ID=66888 ]","CAS Number":"13089-99-1","ChEBI ID":"","Compound Name":"Lathyrine -5.696","Ionization mode":"-","Mass":"182.0798","Retention Time":"5.696","Score":"46.18","KEGG ID":"C08290","MS1 Composite Spectrum":"(181.0719, 1622.79)(241.0937, 1871.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leu Ala","Annotations":"Leu Ala [ C9 H18 N2 O3, overall=81.95, db=81.95, CAS ID=, METLIN ID=44685 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu Ala","Ionization mode":"-","Mass":"202.1319","Retention Time":"6.479","Score":"81.95","KEGG ID":"","MS1 Composite Spectrum":"(201.1246, 9973.48)(202.128, 1488.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene E4 methyl ester","Annotations":"Leukotriene E4 methyl ester [ C24 H39 N O5 S, overall=53.21, db=53.21, METLIN ID=45050 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leukotriene E4 methyl ester","Ionization mode":"-","Mass":"453.2556","Retention Time":"1.3355","Score":"53.21","KEGG ID":"","MS1 Composite Spectrum":"(452.2459, 1864.28)(453.2523, 893.39)(512.272, 1508.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"LFM-A13","Annotations":"LFM-A13 [ C11 H8 Br2 N2 O2, overall=47.49, db=47.49, CAS ID=244240-24-2, METLIN ID=64697 ]","CAS Number":"244240-24-2","ChEBI ID":"","Compound Name":"LFM-A13","Ionization mode":"-","Mass":"357.8988","Retention Time":"7.21","Score":"47.49","KEGG ID":"","MS1 Composite Spectrum":"(356.8916, 2580.9)(357.8933, 1017.83)(358.8884, 918.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 Br2 N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homoserine lactone -5.675","Annotations":"L-Homoserine lactone [ C4 H7 N O2, overall=73.43, db=73.43, KEGG ID=C19777, METLIN ID=73351 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homoserine lactone -5.675","Ionization mode":"-","Mass":"101.0478","Retention Time":"5.675","Score":"73.43","KEGG ID":"C19777","MS1 Composite Spectrum":"(100.0405, 8641.73)(101.0455, 821.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lipoxin E4","Annotations":"Lipoxin E4 [ C23 H37 N O6 S, overall=91.71, db=91.71, Lipid ID=LMFA03040006, METLIN ID=45972 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lipoxin E4","Ionization mode":"-","Mass":"501.24","Retention Time":"1.0435","Score":"91.71","KEGG ID":"","MS1 Composite Spectrum":"(500.2327, 11853.13)(501.2365, 4075.05)(502.2343, 1258.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H37 N O6 S","Frequency":"2","HMP ID":"","LMP ID":"LMFA03040006"},{"Metabolite":"Lisuride -0.8995","Annotations":"Lisuride [ C20 H26 N4 O, overall=77.29, db=77.29, CAS ID=18016-80-3, METLIN ID=1010 ]","CAS Number":"18016-80-3","ChEBI ID":"","Compound Name":"Lisuride -0.8995","Ionization mode":"-","Mass":"398.2334","Retention Time":"0.8995","Score":"77.29","KEGG ID":"","MS1 Composite Spectrum":"(397.2261, 5325.62)(398.2286, 1342.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"lithocholic acid sulfate -1.1495","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=59.45, db=59.45, 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 -1.1495","Ionization mode":"-","Mass":"516.2756","Retention Time":"1.1495","Score":"59.45","KEGG ID":"","MS1 Composite Spectrum":"(515.2681, 2588.77)(516.2703, 1150.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"2","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"L-Olivosyl-oleandolide","Annotations":"L-Olivosyl-oleandolide [ C26 H44 O10, overall=43.61, db=43.61, Lipid ID=LMPK04000032, KEGG ID=C11991, METLIN ID=40996 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Olivosyl-oleandolide","Ionization mode":"-","Mass":"516.2944","Retention Time":"2.3985","Score":"43.61","KEGG ID":"C11991","MS1 Composite Spectrum":"(551.2643, 1480.91)(515.2871, 1318.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H44 O10","Frequency":"2","HMP ID":"","LMP ID":"LMPK04000032"},{"Metabolite":"Lophotoxin","Annotations":"Lophotoxin [ C22 H24 O8, overall=50.91, db=50.91, CAS ID=78697-56-0, KEGG ID=C13680, METLIN ID=69633 ]","CAS Number":"78697-56-0","ChEBI ID":"","Compound Name":"Lophotoxin","Ionization mode":"-","Mass":"416.1487","Retention Time":"1.1255","Score":"50.91","KEGG ID":"C13680","MS1 Composite Spectrum":"(415.1414, 2286.38)(416.1457, 1201.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-threo-3-Methylmalate","Annotations":"L-threo-3-Methylmalate [ C5 H8 O5, overall=38.47, db=38.47, CAS ID=, KEGG ID=C06029, METLIN ID=63276 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-threo-3-Methylmalate","Ionization mode":"-","Mass":"148.0396","Retention Time":"1.6010001","Score":"38.47","KEGG ID":"C06029","MS1 Composite Spectrum":"(183.0096, 957.53)(147.0323, 5192.26)(148.037, 796.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lunarine","Annotations":"Lunarine [ C25 H31 N3 O4, overall=64.11, db=64.11, CAS ID=24185-51-1, METLIN ID=43760 ]","CAS Number":"24185-51-1","ChEBI ID":"","Compound Name":"Lunarine","Ionization mode":"-","Mass":"483.2356","Retention Time":"1.804","Score":"64.11","KEGG ID":"","MS1 Composite Spectrum":"(482.2293, 1841.32)(483.2315, 793.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H31 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilinogen -2.1114998","Annotations":"L-Urobilinogen [ C33 H48 N4 O6, overall=74.81, db=74.81, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Urobilinogen -2.1114998","Ionization mode":"-","Mass":"596.356","Retention Time":"2.1114998","Score":"74.81","KEGG ID":"C05789","MS1 Composite Spectrum":"(631.3257, 4017.64)(632.3294, 1826.2)(633.3234, 1927.86)(595.3473, 974.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H48 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Lusitanicoside","Annotations":"Lusitanicoside [ C21 H30 O10, overall=64.96, db=64.96, CAS ID=499-35-4, KEGG ID=C10474, METLIN ID=68347 ]","CAS Number":"499-35-4","ChEBI ID":"","Compound Name":"Lusitanicoside","Ionization mode":"-","Mass":"488.1875","Retention Time":"3.0895","Score":"64.96","KEGG ID":"C10474","MS1 Composite Spectrum":"(487.1798, 2250.31)(488.1832, 653.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mallotophenone","Annotations":"Mallotophenone [ C21 H24 O8, overall=65.16, db=65.16, CAS ID=98569-63-2, KEGG ID=C10708, METLIN ID=68514 ]","CAS Number":"98569-63-2","ChEBI ID":"","Compound Name":"Mallotophenone","Ionization mode":"-","Mass":"404.1477","Retention Time":"1.3234999","Score":"65.16","KEGG ID":"C10708","MS1 Composite Spectrum":"(403.1394, 2077.46)(404.1426, 759.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)","Annotations":"Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside) [ C38 H41 O19, overall=49.99, db=49.99, Lipid ID=LMPK12010408, METLIN ID=47175 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)","Ionization mode":"-","Mass":"766.2574","Retention Time":"6.061","Score":"49.99","KEGG ID":"","MS1 Composite Spectrum":"(801.226, 2450.07)(802.2336, 977.6)(765.2514, 1934.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H41 O19","Frequency":"2","HMP ID":"","LMP ID":"LMPK12010408"},{"Metabolite":"MC-5127","Annotations":"MC-5127 [ C15 H11 Cl2 N O5, overall=54.86, db=54.86, KEGG ID=C11068, METLIN ID=68811 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MC-5127","Ionization mode":"-","Mass":"355.0025","Retention Time":"2.8249998","Score":"54.86","KEGG ID":"C11068","MS1 Composite Spectrum":"(353.9953, 2716.74)(354.999, 729.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H11 Cl2 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Melampodin A","Annotations":"Melampodin A [ C21 H24 O9, overall=63.85, db=63.85, CAS ID=35852-26-7, KEGG ID=C09500, METLIN ID=67753 ]","CAS Number":"35852-26-7","ChEBI ID":"","Compound Name":"Melampodin A","Ionization mode":"-","Mass":"420.1416","Retention Time":"1.3859999","Score":"63.85","KEGG ID":"C09500","MS1 Composite Spectrum":"(455.1121, 702.5)(419.1342, 3222.24)(420.1378, 876.7)(421.1457, 892.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Melezitose","Annotations":"Melezitose [ C18 H32 O16, overall=47.61, db=47.61, CAS ID=597-12-6, KEGG ID=C08243, METLIN ID=43984 ]","CAS Number":"597-12-6","ChEBI ID":"","Compound Name":"Melezitose","Ionization mode":"-","Mass":"504.1685","Retention Time":"6.174","Score":"47.61","KEGG ID":"C08243","MS1 Composite Spectrum":"(539.1385, 1784.72)(503.1611, 1406.61)(549.1669, 1756.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O16","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mephenesin -1.5735","Annotations":"Mephenesin [ C10 H14 O3, overall=81.83, db=81.83, CAS ID=59-47-2, METLIN ID=43479 ]","CAS Number":"59-47-2","ChEBI ID":"","Compound Name":"Mephenesin -1.5735","Ionization mode":"-","Mass":"182.0947","Retention Time":"1.5735","Score":"81.83","KEGG ID":"","MS1 Composite Spectrum":"(363.182, 686.95)(181.0869, 1637.29)(241.1085, 22073.1)(242.1111, 3715.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Met Trp","Annotations":"Met Trp [ C16 H21 N3 O3 S, overall=72.59, db=72.59, METLIN ID=23710 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Trp","Ionization mode":"-","Mass":"395.1517","Retention Time":"1.379","Score":"72.59","KEGG ID":"","MS1 Composite Spectrum":"(394.1445, 6681.22)(395.1477, 2563.72)(396.1454, 1668.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N3 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Met-Asn-OH","Annotations":"Met-Asn-OH [ C14 H17 N3 O7 S, overall=57.85, db=57.85, METLIN ID=65313 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met-Asn-OH","Ionization mode":"-","Mass":"371.0794","Retention Time":"1.4085","Score":"57.85","KEGG ID":"","MS1 Composite Spectrum":"(370.0721, 4402.03)(371.0761, 1406.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Methazole","Annotations":"Methazole [ C9 H6 Cl2 N2 O3, overall=48.00, db=48.00, CAS ID=20354-26-1, KEGG ID=C19123, METLIN ID=72865 ]","CAS Number":"20354-26-1","ChEBI ID":"","Compound Name":"Methazole","Ionization mode":"-","Mass":"319.9986","Retention Time":"0.913","Score":"48","KEGG ID":"C19123","MS1 Composite Spectrum":"(318.9913, 4573.14)(319.9937, 1178.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H6 Cl2 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate","Annotations":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate [ C22 H36 O6, overall=70.70, db=70.70, METLIN ID=35382 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate","Ionization mode":"-","Mass":"396.2514","Retention Time":"1.3875","Score":"70.7","KEGG ID":"","MS1 Composite Spectrum":"(395.244, 2064.71)(396.2442, 601.26)(455.2646, 857.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.84099996","Annotations":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate [ C22 H36 O6, overall=69.39, db=69.39, Lipid ID=LMFA01040054, METLIN ID=74479 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.84099996","Ionization mode":"-","Mass":"396.2537","Retention Time":"0.84099996","Score":"69.39","KEGG ID":"","MS1 Composite Spectrum":"(395.2464, 3692.9)(396.2498, 872.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O6","Frequency":"2","HMP ID":"","LMP ID":"LMFA01040054"},{"Metabolite":"Methyl Gamboginate","Annotations":"Methyl Gamboginate [ C39 H47 Cl O7, overall=34.26, db=34.26, CAS ID=, METLIN ID=44534 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl Gamboginate","Ionization mode":"-","Mass":"662.2959","Retention Time":"2.4685001","Score":"34.26","KEGG ID":"","MS1 Composite Spectrum":"(697.2642, 879.74)(661.2886, 2127.79)(662.2928, 944.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H47 Cl O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Metyrapol","Annotations":"Metyrapol [ C14 H16 N2 O, overall=81.90, db=81.90, CAS ID=17159-42-1, METLIN ID=1258 ]","CAS Number":"17159-42-1","ChEBI ID":"","Compound Name":"Metyrapol","Ionization mode":"-","Mass":"228.1255","Retention Time":"1.2","Score":"81.9","KEGG ID":"","MS1 Composite Spectrum":"(227.1182, 6938.01)(228.1205, 1225.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"MG(0:0/20:3(8Z,11Z,14Z)/0:0)","Annotations":"MG(0:0/20:3(8Z,11Z,14Z)/0:0) [ C23 H40 O4, overall=66.36, db=66.36, METLIN ID=62331, HMP ID=HMDB11547 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/20:3(8Z,11Z,14Z)/0:0)","Ionization mode":"-","Mass":"426.2965","Retention Time":"1.2639999","Score":"66.36","KEGG ID":"","MS1 Composite Spectrum":"(425.2892, 3368.4)(426.2936, 1173.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O4","Frequency":"2","HMP ID":"HMDB11547","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=61.29, db=61.29, 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":"504.2484","Retention Time":"1.4735","Score":"61.29","KEGG ID":"","MS1 Composite Spectrum":"(503.2411, 7235.93)(504.2456, 1907.04)(505.2406, 2545.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 F6 O2","Frequency":"2","HMP ID":"","LMP ID":"LMST03020079"},{"Metabolite":"MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-","Annotations":"MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy- [ C27 H42 F2 O4, overall=75.48, db=75.48, Lipid ID=LMST03020146, METLIN ID=42085 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-","Ionization mode":"-","Mass":"468.3065","Retention Time":"1.856","Score":"75.48","KEGG ID":"","MS1 Composite Spectrum":"(467.2992, 2870.24)(468.3014, 934.38)(527.3202, 728.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 F2 O4","Frequency":"2","HMP ID":"","LMP ID":"LMST03020146"},{"Metabolite":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2","Annotations":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 [ C29 H44 O4, overall=74.15, db=74.15, Lipid ID=LMST03020398, METLIN ID=42329 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2","Ionization mode":"-","Mass":"502.329","Retention Time":"1.21","Score":"74.15","KEGG ID":"","MS1 Composite Spectrum":"(501.3217, 6953.78)(502.324, 2479.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O4","Frequency":"2","HMP ID":"","LMP ID":"LMST03020398"},{"Metabolite":"MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo -1.2555","Annotations":"MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo [ C29 H50 O5, overall=62.38, db=62.38, Lipid ID=LMST03020549, METLIN ID=42477 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo -1.2555","Ionization mode":"-","Mass":"524.3704","Retention Time":"1.2555","Score":"62.38","KEGG ID":"","MS1 Composite Spectrum":"(523.3631, 3048.84)(524.3659, 1329.32)(525.3771, 1140.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H50 O5","Frequency":"2","HMP ID":"","LMP ID":"LMST03020549"},{"Metabolite":"Milrinone","Annotations":"Milrinone [ C12 H9 N3 O, overall=46.10, db=46.10, CAS ID=78415-72-2, KEGG ID=C07224, METLIN ID=1312 ]","CAS Number":"78415-72-2","ChEBI ID":"","Compound Name":"Milrinone","Ionization mode":"-","Mass":"204.0645","Retention Time":"6.053","Score":"46.1","KEGG ID":"C07224","MS1 Composite Spectrum":"(407.1206, 1731.76)(408.1215, 784.61)(409.1318, 620.97)(467.1479, 1779.7)(203.0582, 851.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mitragynine","Annotations":"Mitragynine [ C23 H30 N2 O4, overall=43.20, db=43.20, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ]","CAS Number":"4098-40-2","ChEBI ID":"","Compound Name":"Mitragynine","Ionization mode":"-","Mass":"398.2212","Retention Time":"1.3740001","Score":"43.2","KEGG ID":"C09226","MS1 Composite Spectrum":"(433.1891, 1073.28)(397.2146, 2232.71)(443.217, 815.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H30 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Moexipril","Annotations":"Moexipril [ C27 H34 N2 O7, overall=49.31, db=49.31, CAS ID=103775-10-6, KEGG ID=C07704, METLIN ID=66718 ]","CAS Number":"103775-10-6","ChEBI ID":"","Compound Name":"Moexipril","Ionization mode":"-","Mass":"544.241","Retention Time":"3.0335002","Score":"49.31","KEGG ID":"C07704","MS1 Composite Spectrum":"(543.2337, 3457.22)(544.2367, 1020.07)(545.2326, 1446.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H34 N2 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mollupentin","Annotations":"Mollupentin [ C20 H18 O9, overall=80.76, db=80.76, Lipid ID=LMPK12110197, METLIN ID=48628 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mollupentin","Ionization mode":"-","Mass":"402.0968","Retention Time":"2.6655002","Score":"80.76","KEGG ID":"","MS1 Composite Spectrum":"(401.0903, 2521.0)(402.0911, 530.81)(403.0927, 183.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 O9","Frequency":"2","HMP ID":"","LMP ID":"LMPK12110197"},{"Metabolite":"monodesmethyl chlorpheniramine","Annotations":"monodesmethyl chlorpheniramine [ C15 H17 Cl N2, overall=53.40, db=53.40, CAS ID=20619-12-9, METLIN ID=1736 ]","CAS Number":"20619-12-9","ChEBI ID":"","Compound Name":"monodesmethyl chlorpheniramine","Ionization mode":"-","Mass":"306.1137","Retention Time":"0.9745","Score":"53.4","KEGG ID":"","MS1 Composite Spectrum":"(305.1062, 5217.95)(306.1118, 945.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 Cl N2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Monomethyl sulfate","Annotations":"Monomethyl sulfate [ C H4 O4 S, overall=99.17, db=99.17, CAS ID=75-93-4, KEGG ID=C02704, METLIN ID=65814 ]","CAS Number":"75-93-4","ChEBI ID":"","Compound Name":"Monomethyl sulfate","Ionization mode":"-","Mass":"111.9832","Retention Time":"0.953","Score":"99.17","KEGG ID":"C02704","MS1 Composite Spectrum":"(222.9591, 2036.26)(110.976, 659913.4)(111.9783, 12968.21)(112.9737, 30441.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H4 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Montanin","Annotations":"Montanin [ C32 H48 O8, overall=70.46, db=70.46, CAS ID=66583-55-9, KEGG ID=C09135, METLIN ID=67457 ]","CAS Number":"66583-55-9","ChEBI ID":"","Compound Name":"Montanin","Ionization mode":"-","Mass":"560.3336","Retention Time":"1.3610001","Score":"70.46","KEGG ID":"C09135","MS1 Composite Spectrum":"(559.3263, 4137.55)(560.3323, 1506.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Mycalamide A","Annotations":"Mycalamide A [ C24 H41 N O10, overall=76.51, db=76.51, CAS ID=115185-92-7, KEGG ID=C17008, METLIN ID=71498 ]","CAS Number":"115185-92-7","ChEBI ID":"","Compound Name":"Mycalamide A","Ionization mode":"-","Mass":"549.2779","Retention Time":"3.033","Score":"76.51","KEGG ID":"C17008","MS1 Composite Spectrum":"(548.2708, 5859.6)(549.2729, 1484.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H41 N O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Myristic Acid Alkyne","Annotations":"Myristic Acid Alkyne [ C14 H24 O2, overall=38.17, db=38.17, CAS ID=82909-47-5, METLIN ID=35248 ]","CAS Number":"82909-47-5","ChEBI ID":"","Compound Name":"Myristic Acid Alkyne","Ionization mode":"-","Mass":"224.1763","Retention Time":"1.132","Score":"38.17","KEGG ID":"","MS1 Composite Spectrum":"(259.1455, 2681.6)(223.1696, 1533.15)(283.1895, 1331.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N'-bis(2-chloroethyl)- Urea (Carmustine Metabolite)","Annotations":"N,N'-bis(2-chloroethyl)- Urea (Carmustine Metabolite) [ C5 H10 Cl2 N2 O, overall=36.85, db=36.85, CAS ID=2214-72-4, METLIN ID=648 ]","CAS Number":"2214-72-4","ChEBI ID":"","Compound Name":"N,N'-bis(2-chloroethyl)- Urea (Carmustine Metabolite)","Ionization mode":"-","Mass":"244.0406","Retention Time":"1.1265","Score":"36.85","KEGG ID":"","MS1 Composite Spectrum":"(243.0334, 4334.82)(244.0355, 1180.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 Cl2 N2 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N,N-Dihydroxy-L-tyrosine","Annotations":"N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, overall=26.30, db=26.30, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N,N-Dihydroxy-L-tyrosine","Ionization mode":"-","Mass":"259.0671","Retention Time":"1.213","Score":"26.3","KEGG ID":"C15503","MS1 Composite Spectrum":"(258.0599, 2595.44)(259.0603, 1085.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine","Annotations":"N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=78.95, db=78.95, 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":"218.1268","Retention Time":"6.427","Score":"78.95","KEGG ID":"C04020","MS1 Composite Spectrum":"(217.1195, 5014.52)(218.1229, 815.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N2,N5-Dibenzoyl-L-ornithine","Annotations":"N2,N5-Dibenzoyl-L-ornithine [ C19 H20 N2 O4, overall=62.37, db=62.37, CAS ID=495-46-5, KEGG ID=C03712, METLIN ID=66028 ]","CAS Number":"495-46-5","ChEBI ID":"","Compound Name":"N2,N5-Dibenzoyl-L-ornithine","Ionization mode":"-","Mass":"340.141","Retention Time":"2.01","Score":"62.37","KEGG ID":"C03712","MS1 Composite Spectrum":"(375.1102, 2300.55)(339.1335, 2775.4)(340.1349, 797.58)(399.1557, 772.4)(385.1389, 1445.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N2-Acetyl-L-aminoadipate -6.0755","Annotations":"N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=72.31, db=72.31, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N2-Acetyl-L-aminoadipate -6.0755","Ionization mode":"-","Mass":"203.0797","Retention Time":"6.0755","Score":"72.31","KEGG ID":"C12986","MS1 Composite Spectrum":"(202.0725, 7921.79)(203.0722, 1101.48)(248.0783, 1607.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-9-O-lactoylneuraminic acid","Annotations":"N-Acetyl-9-O-lactoylneuraminic acid [ C14 H23 N O11, overall=71.53, db=71.53, CAS ID=92935-30-3, METLIN ID=5735, HMP ID=HMDB00768 ]","CAS Number":"92935-30-3","ChEBI ID":"","Compound Name":"N-Acetyl-9-O-lactoylneuraminic acid","Ionization mode":"-","Mass":"427.1321","Retention Time":"6.0535","Score":"71.53","KEGG ID":"","MS1 Composite Spectrum":"(426.1249, 3771.65)(427.1269, 901.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N O11","Frequency":"2","HMP ID":"HMDB00768","LMP ID":""},{"Metabolite":"N-Acetyl-L-2-amino-6-oxopimelate","Annotations":"N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=47.46, db=47.46, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-L-2-amino-6-oxopimelate","Ionization mode":"-","Mass":"231.0748","Retention Time":"6.059","Score":"47.46","KEGG ID":"C05539","MS1 Composite Spectrum":"(230.0672, 2334.01)(290.0892, 2154.24)(291.0901, 1047.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 N O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetyl-leu-leu-tyr-amide","Annotations":"N-Acetyl-leu-leu-tyr-amide [ C23 H36 N4 O5, overall=65.59, db=65.59, KEGG ID=C11297, METLIN ID=68969 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetyl-leu-leu-tyr-amide","Ionization mode":"-","Mass":"508.2873","Retention Time":"1.1135","Score":"65.59","KEGG ID":"C11297","MS1 Composite Spectrum":"(507.28, 7043.39)(508.2835, 1780.47)(509.2783, 749.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H36 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylsulfadiazine","Annotations":"N-Acetylsulfadiazine [ C12 H12 N4 O3 S, overall=68.95, db=68.95, CAS ID=127-74-2, METLIN ID=2436 ]","CAS Number":"127-74-2","ChEBI ID":"","Compound Name":"N-Acetylsulfadiazine","Ionization mode":"-","Mass":"292.0614","Retention Time":"2.8845","Score":"68.95","KEGG ID":"","MS1 Composite Spectrum":"(291.0541, 5033.34)(292.057, 702.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nap-Nap-OH","Annotations":"Nap-Nap-OH [ C31 H24 N2 O6, overall=74.52, db=74.52, METLIN ID=65337 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nap-Nap-OH","Ionization mode":"-","Mass":"520.1619","Retention Time":"3.914","Score":"74.52","KEGG ID":"","MS1 Composite Spectrum":"(519.1552, 3050.55)(520.1579, 1059.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H24 N2 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"n-Butyl-2-cyanoacrylate","Annotations":"n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=47.85, db=47.85, 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":"153.0788","Retention Time":"1.447","Score":"47.85","KEGG ID":"C13415","MS1 Composite Spectrum":"(305.1502, 967.02)(152.0713, 2831.63)(153.0715, 720.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Desmethyltolmetin","Annotations":"N-Desmethyltolmetin [ C14 H13 N O3, overall=61.58, db=61.58, CAS ID=83263-12-1, METLIN ID=2872 ]","CAS Number":"83263-12-1","ChEBI ID":"","Compound Name":"N-Desmethyltolmetin","Ionization mode":"-","Mass":"243.0892","Retention Time":"1.074","Score":"61.58","KEGG ID":"","MS1 Composite Spectrum":"(242.0819, 3102.52)(243.0827, 796.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 N O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Feruloylglycine","Annotations":"N-Feruloylglycine [ C12 H13 N O5, overall=56.48, db=56.48, KEGG ID=C02564, METLIN ID=65789 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Feruloylglycine","Ionization mode":"-","Mass":"251.0793","Retention Time":"3.3485","Score":"56.48","KEGG ID":"C02564","MS1 Composite Spectrum":"(250.0721, 5065.36)(251.0802, 1216.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nigakilactone M","Annotations":"Nigakilactone M [ C21 H30 O7, overall=62.46, db=62.46, KEGG ID=C17035, METLIN ID=71514 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nigakilactone M","Ionization mode":"-","Mass":"394.2022","Retention Time":"2.9275","Score":"62.46","KEGG ID":"C17035","MS1 Composite Spectrum":"(393.1943, 4365.94)(394.199, 1166.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nimustine","Annotations":"Nimustine [ C9 H13 Cl N6 O2, overall=54.40, db=54.40, CAS ID=42471-28-3, METLIN ID=44117 ]","CAS Number":"42471-28-3","ChEBI ID":"","Compound Name":"Nimustine","Ionization mode":"-","Mass":"272.0782","Retention Time":"5.71","Score":"54.4","KEGG ID":"","MS1 Composite Spectrum":"(271.0709, 2706.78)(272.0753, 941.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nitrotyrosine -0.7335","Annotations":"Nitrotyrosine [ C9 H10 N2 O5, overall=69.23, db=69.23, CAS ID=621-44-3, METLIN ID=6383, HMP ID=HMDB01904 ]","CAS Number":"621-44-3","ChEBI ID":"","Compound Name":"Nitrotyrosine -0.7335","Ionization mode":"-","Mass":"272.0644","Retention Time":"0.7335","Score":"69.23","KEGG ID":"","MS1 Composite Spectrum":"(271.0571, 3761.81)(272.0607, 816.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O5","Frequency":"2","HMP ID":"HMDB01904","LMP ID":""},{"Metabolite":"Nitrovin","Annotations":"Nitrovin [ C14 H12 N6 O6, overall=53.20, db=53.20, CAS ID=804-36-4, KEGG ID=C19487, METLIN ID=73181 ]","CAS Number":"804-36-4","ChEBI ID":"","Compound Name":"Nitrovin","Ionization mode":"-","Mass":"360.0841","Retention Time":"2.4060001","Score":"53.2","KEGG ID":"C19487","MS1 Composite Spectrum":"(359.0768, 5074.76)(360.0823, 1255.23)(361.0743, 1892.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 N6 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosoproline -1.4154999","Annotations":"N-Nitrosoproline [ C5 H8 N2 O3, overall=87.53, db=87.53, CAS ID=7519-36-0, KEGG ID=C19485, METLIN ID=73179 ]","CAS Number":"7519-36-0","ChEBI ID":"","Compound Name":"N-Nitrosoproline -1.4154999","Ionization mode":"-","Mass":"144.0533","Retention Time":"1.4154999","Score":"87.53","KEGG ID":"C19485","MS1 Composite Spectrum":"(143.0464, 11804.99)(144.0493, 719.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"NU 7026","Annotations":"NU 7026 [ C23 H18 N4 O3, overall=67.85, db=67.85, CAS ID=154447-35-5, METLIN ID=45528 ]","CAS Number":"154447-35-5","ChEBI ID":"","Compound Name":"NU 7026","Ionization mode":"-","Mass":"444.1451","Retention Time":"1.3915","Score":"67.85","KEGG ID":"","MS1 Composite Spectrum":"(443.1384, 5021.6)(444.1417, 1488.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H18 N4 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Nystatin A1","Annotations":"Nystatin A1 [ C47 H75 N O17, overall=61.19, db=61.19, Lipid ID=LMPK06000004, KEGG ID=C12155, METLIN ID=46766 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Nystatin A1","Ionization mode":"-","Mass":"985.5255","Retention Time":"1.0085","Score":"61.19","KEGG ID":"C12155","MS1 Composite Spectrum":"(984.5183, 24727.22)(985.5217, 13412.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H75 N O17","Frequency":"2","HMP ID":"","LMP ID":"LMPK06000004"},{"Metabolite":"o-Benzosemiquinone","Annotations":"o-Benzosemiquinone [ C6 H5 O2, overall=67.24, db=67.24, KEGG ID=C05060, METLIN ID=66288 ]","CAS Number":"","ChEBI ID":"","Compound Name":"o-Benzosemiquinone","Ionization mode":"-","Mass":"109.0279","Retention Time":"1.99","Score":"67.24","KEGG ID":"C05060","MS1 Composite Spectrum":"(108.0206, 5787.14)(109.0302, 726.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"o-Hydroxyatorvastatin (Glucoronide_2)","Annotations":"o-Hydroxyatorvastatin (Glucoronide_2) [ C39 H43 F N2 O12, overall=39.32, db=39.32, CAS ID=, METLIN ID=1148 ]","CAS Number":"","ChEBI ID":"","Compound Name":"o-Hydroxyatorvastatin (Glucoronide_2)","Ionization mode":"-","Mass":"750.2818","Retention Time":"5.967","Score":"39.32","KEGG ID":"","MS1 Composite Spectrum":"(749.2745, 2044.9)(750.2801, 877.92)(751.2926, 761.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H43 F N2 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Orotidine -1.119","Annotations":"Orotidine [ C10 H12 N2 O8, overall=46.76, db=46.76, CAS ID=314-50-1, KEGG ID=C01103, METLIN ID=5754, HMP ID=HMDB00788 ]","CAS Number":"314-50-1","ChEBI ID":"","Compound Name":"Orotidine -1.119","Ionization mode":"-","Mass":"288.0598","Retention Time":"1.119","Score":"46.76","KEGG ID":"C01103","MS1 Composite Spectrum":"(621.1201, 1522.71)(287.0516, 1544.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N2 O8","Frequency":"2","HMP ID":"HMDB00788","LMP ID":""},{"Metabolite":"Ouabain","Annotations":"Ouabain [ C29 H44 O12, overall=73.05, db=73.05, Lipid ID=LMST01120022, KEGG ID=C01443, METLIN ID=57791 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ouabain","Ionization mode":"-","Mass":"584.282","Retention Time":"3.257","Score":"73.05","KEGG ID":"C01443","MS1 Composite Spectrum":"(583.2747, 6050.96)(584.2793, 1968.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O12","Frequency":"2","HMP ID":"","LMP ID":"LMST01120022"},{"Metabolite":"Paeonolide","Annotations":"Paeonolide [ C20 H28 O12, overall=61.39, db=61.39, CAS ID=72520-92-4, KEGG ID=C10715, METLIN ID=68521 ]","CAS Number":"72520-92-4","ChEBI ID":"","Compound Name":"Paeonolide","Ionization mode":"-","Mass":"460.1558","Retention Time":"0.97150004","Score":"61.39","KEGG ID":"C10715","MS1 Composite Spectrum":"(459.1485, 3852.26)(460.1512, 1113.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O12","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pandaroside A","Annotations":"Pandaroside A [ C41 H64 O15, overall=63.64, db=63.64, Lipid ID=LMST05050003, METLIN ID=84923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pandaroside A","Ionization mode":"-","Mass":"796.4251","Retention Time":"1.0044999","Score":"63.64","KEGG ID":"","MS1 Composite Spectrum":"(795.4179, 4191.59)(796.4207, 2151.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H64 O15","Frequency":"2","HMP ID":"","LMP ID":"LMST05050003"},{"Metabolite":"Pandaroside A -1.4645","Annotations":"Pandaroside A [ C41 H64 O15, overall=54.74, db=54.74, Lipid ID=LMST05050003, METLIN ID=84923 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pandaroside A -1.4645","Ionization mode":"-","Mass":"842.4285","Retention Time":"1.4645","Score":"54.74","KEGG ID":"","MS1 Composite Spectrum":"(841.4198, 3038.95)(842.4231, 1549.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H64 O15","Frequency":"2","HMP ID":"","LMP ID":"LMST05050003"},{"Metabolite":"Pantetheine","Annotations":"Pantetheine [ C11 H22 N2 O4 S, overall=47.61, db=47.61, 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":"278.1302","Retention Time":"1.809","Score":"47.61","KEGG ID":"C00831","MS1 Composite Spectrum":"(313.0997, 2409.99)(277.1227, 4409.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H22 N2 O4 S","Frequency":"2","HMP ID":"HMDB03426","LMP ID":""},{"Metabolite":"Patulin","Annotations":"Patulin [ C7 H6 O4, overall=54.94, db=54.94, CAS ID=149-29-1, KEGG ID=C16748, METLIN ID=71308 ]","CAS Number":"149-29-1","ChEBI ID":"","Compound Name":"Patulin","Ionization mode":"-","Mass":"154.0274","Retention Time":"1.1470001","Score":"54.94","KEGG ID":"C16748","MS1 Composite Spectrum":"(353.0532, 1041.8)(153.0201, 2256.01)(154.0244, 537.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pectenotoxin 1","Annotations":"Pectenotoxin 1 [ C47 H70 O15, overall=79.16, db=79.16, CAS ID=97564-90-4, KEGG ID=C16871, METLIN ID=71397 ]","CAS Number":"97564-90-4","ChEBI ID":"","Compound Name":"Pectenotoxin 1","Ionization mode":"-","Mass":"934.49","Retention Time":"0.923","Score":"79.16","KEGG ID":"C16871","MS1 Composite Spectrum":"(933.4827, 5590.88)(934.4868, 3258.19)(935.4884, 1681.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H70 O15","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Penicillic acid","Annotations":"Penicillic acid [ C8 H10 O4, overall=84.12, db=84.12, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ]","CAS Number":"90-65-3","ChEBI ID":"","Compound Name":"Penicillic acid","Ionization mode":"-","Mass":"216.0634","Retention Time":"5.204","Score":"84.12","KEGG ID":"C19495","MS1 Composite Spectrum":"(215.0561, 13655.66)(216.0608, 1422.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pentadecyl oleate","Annotations":"Pentadecyl oleate [ C31 H60 O2, overall=74.42, db=74.42, Lipid ID=LMFA07010019, METLIN ID=75398 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentadecyl oleate","Ionization mode":"-","Mass":"510.4645","Retention Time":"1.0885","Score":"74.42","KEGG ID":"","MS1 Composite Spectrum":"(509.4573, 6274.62)(510.4597, 2382.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H60 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA07010019"},{"Metabolite":"Pentetic acid","Annotations":"Pentetic acid [ C14 H23 N3 O10, overall=57.07, db=57.07, CAS ID=, METLIN ID=43302 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pentetic acid","Ionization mode":"-","Mass":"393.1371","Retention Time":"1.393","Score":"57.07","KEGG ID":"","MS1 Composite Spectrum":"(392.1293, 6777.69)(393.132, 2016.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H23 N3 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Perindoprilat lactam A -1.6065","Annotations":"Perindoprilat lactam A [ C17 H26 N2 O4, overall=84.67, db=84.67, CAS ID=129970-99-6, METLIN ID=1800 ]","CAS Number":"129970-99-6","ChEBI ID":"","Compound Name":"Perindoprilat lactam A -1.6065","Ionization mode":"-","Mass":"322.1888","Retention Time":"1.6065","Score":"84.67","KEGG ID":"","MS1 Composite Spectrum":"(357.1582, 5856.77)(321.1815, 13182.41)(322.1854, 2467.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Permethrin","Annotations":"Permethrin [ C21 H20 Cl2 O3, overall=37.97, db=37.97, CAS ID=52645-53-1, KEGG ID=C19864, METLIN ID=1801 ]","CAS Number":"52645-53-1","ChEBI ID":"","Compound Name":"Permethrin","Ionization mode":"-","Mass":"436.0877","Retention Time":"1.8745","Score":"37.97","KEGG ID":"C19864","MS1 Composite Spectrum":"(435.0804, 12698.65)(436.0838, 2510.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 Cl2 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))","Annotations":"PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)) [ C46 H79 O10 P, overall=70.12, db=70.12, Lipid ID=LMGP04010800, METLIN ID=79625 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))","Ionization mode":"-","Mass":"822.5393","Retention Time":"1.337","Score":"70.12","KEGG ID":"","MS1 Composite Spectrum":"(821.5318, 1836.13)(822.5354, 1451.45)(823.5362, 598.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H79 O10 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP04010800"},{"Metabolite":"Phe Gln Glu","Annotations":"Phe Gln Glu [ C19 H26 N4 O7, overall=58.23, db=58.23, METLIN ID=15922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Gln Glu","Ionization mode":"-","Mass":"482.2021","Retention Time":"1.333","Score":"58.23","KEGG ID":"","MS1 Composite Spectrum":"(481.1949, 1455.19)(482.1965, 706.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe Arg","Annotations":"Phe Phe Arg [ C24 H32 N6 O4, overall=35.03, db=35.03, METLIN ID=21824 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Arg","Ionization mode":"-","Mass":"468.2508","Retention Time":"0.9395","Score":"35.03","KEGG ID":"","MS1 Composite Spectrum":"(467.2451, 2987.9)(468.2504, 952.23)(469.2274, 1962.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phe Phe Ile","Annotations":"Phe Phe Ile [ C24 H31 N3 O4, overall=47.30, db=47.30, METLIN ID=22412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Phe Ile","Ionization mode":"-","Mass":"471.2391","Retention Time":"1.059","Score":"47.3","KEGG ID":"","MS1 Composite Spectrum":"(941.4756, 7582.38)(942.4788, 3949.55)(470.2293, 16625.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H31 N3 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl beta-D-glucopyranoside","Annotations":"Phenyl beta-D-glucopyranoside [ C12 H16 O6, overall=74.47, db=74.47, CAS ID=1464-44-4, KEGG ID=C11611, METLIN ID=69132 ]","CAS Number":"1464-44-4","ChEBI ID":"","Compound Name":"Phenyl beta-D-glucopyranoside","Ionization mode":"-","Mass":"256.0948","Retention Time":"1.4955","Score":"74.47","KEGG ID":"C11611","MS1 Composite Spectrum":"(255.0875, 7159.24)(256.09, 1457.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phosphoenol-4-deoxy-3-tetrulosonate","Annotations":"Phosphoenol-4-deoxy-3-tetrulosonate [ C4 H7 O7 P, overall=49.04, db=49.04, KEGG ID=C04309, METLIN ID=66160 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phosphoenol-4-deoxy-3-tetrulosonate","Ionization mode":"-","Mass":"197.9943","Retention Time":"1.2030001","Score":"49.04","KEGG ID":"C04309","MS1 Composite Spectrum":"(232.969, 1765.9)(196.987, 8341.7)(197.9917, 1584.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 O7 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phosphoribosylamine","Annotations":"Phosphoribosylamine [ C5 H12 N O7 P, overall=46.70, db=46.70, CAS ID=14050-66-9, METLIN ID=361 ]","CAS Number":"14050-66-9","ChEBI ID":"","Compound Name":"Phosphoribosylamine","Ionization mode":"-","Mass":"229.0352","Retention Time":"1.8755","Score":"46.7","KEGG ID":"","MS1 Composite Spectrum":"(264.0048, 2481.06)(228.0279, 2040.29)(274.0338, 2588.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O7 P","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxygliquidone","Annotations":"p-Hydroxygliquidone [ C27 H33 N3 O7 S, overall=52.69, db=52.69, CAS ID=57081-86-4, METLIN ID=3124 ]","CAS Number":"57081-86-4","ChEBI ID":"","Compound Name":"p-Hydroxygliquidone","Ionization mode":"-","Mass":"589.2101","Retention Time":"1.1805","Score":"52.69","KEGG ID":"","MS1 Composite Spectrum":"(588.2029, 3391.9)(589.2088, 1541.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H33 N3 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate","Annotations":"p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=38.96, db=38.96, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxyphenylacetothiohydroximate","Ionization mode":"-","Mass":"183.0349","Retention Time":"1.255","Score":"38.96","KEGG ID":"C17239","MS1 Composite Spectrum":"(182.0276, 5281.77)(183.0256, 1528.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin -2.4895","Annotations":"Phytuberin [ C17 H26 O4, overall=66.33, db=66.33, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -2.4895","Ionization mode":"-","Mass":"147.0908","Retention Time":"2.4895","Score":"66.33","KEGG ID":"C09709","MS1 Composite Spectrum":"(293.1767, 2979.1)(294.18, 897.87)(146.0822, 1725.78)(329.1517, 975.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"PI(16:0/18:2(9Z,12Z))","Annotations":"PI(16:0/18:2(9Z,12Z)) [ C43 H79 O13 P, overall=83.46, db=83.46, Lipid ID=LMGP06010959, METLIN ID=80981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(16:0/18:2(9Z,12Z))","Ionization mode":"-","Mass":"834.525","Retention Time":"1.4779999","Score":"83.46","KEGG ID":"","MS1 Composite Spectrum":"(833.5177, 3127.58)(834.5201, 1448.0)(835.5264, 753.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H79 O13 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06010959"},{"Metabolite":"PI(P-18:0/0:0)","Annotations":"PI(P-18:0/0:0) [ C27 H53 O11 P, overall=49.32, db=49.32, Lipid ID=LMGP06070002, METLIN ID=81202 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(P-18:0/0:0)","Ionization mode":"-","Mass":"630.3332","Retention Time":"2.005","Score":"49.32","KEGG ID":"","MS1 Composite Spectrum":"(629.3259, 4676.6)(630.3303, 2022.87)(631.3351, 1349.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H53 O11 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP06070002"},{"Metabolite":"Pinnasterol","Annotations":"Pinnasterol [ C27 H42 O5, overall=77.33, db=77.33, Lipid ID=LMST01010283, METLIN ID=83885 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pinnasterol","Ionization mode":"-","Mass":"446.3029","Retention Time":"1.29","Score":"77.33","KEGG ID":"","MS1 Composite Spectrum":"(445.2958, 2810.65)(446.2989, 1102.07)(491.3013, 3711.92)(492.3058, 1195.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 O5","Frequency":"2","HMP ID":"","LMP ID":"LMST01010283"},{"Metabolite":"PIP(16:1(9Z)/18:0)","Annotations":"PIP(16:1(9Z)/18:0) [ C41 H78 O16 P2, overall=48.37, db=48.37, KEGG ID=C00626, METLIN ID=61322, HMP ID=HMDB09940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PIP(16:1(9Z)/18:0)","Ionization mode":"-","Mass":"888.4726","Retention Time":"1.0885","Score":"48.37","KEGG ID":"C00626","MS1 Composite Spectrum":"(887.4653, 1885.78)(888.4687, 1266.68)(889.4647, 720.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H78 O16 P2","Frequency":"2","HMP ID":"HMDB09940","LMP ID":""},{"Metabolite":"Pivalic acid","Annotations":"Pivalic acid [ C5 H10 O2, overall=84.08, db=84.08, Lipid ID=LMFA01020073, CAS ID=1184-88-9, METLIN ID=4472 ]","CAS Number":"1184-88-9","ChEBI ID":"","Compound Name":"Pivalic acid","Ionization mode":"-","Mass":"102.0681","Retention Time":"1.4865","Score":"84.08","KEGG ID":"","MS1 Composite Spectrum":"(101.0609, 12353.16)(102.0646, 1078.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O2","Frequency":"2","HMP ID":"","LMP ID":"LMFA01020073"},{"Metabolite":"Poly-g-D-glutamate","Annotations":"Poly-g-D-glutamate [ C20 H30 N4 O12, overall=65.76, db=65.76, KEGG ID=C05723, METLIN ID=58212, HMP ID=HMDB04135 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Poly-g-D-glutamate","Ionization mode":"-","Mass":"578.2059","Retention Time":"3.253","Score":"65.76","KEGG ID":"C05723","MS1 Composite Spectrum":"(577.1987, 3061.84)(578.201, 1053.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 N4 O12","Frequency":"2","HMP ID":"HMDB04135","LMP ID":""},{"Metabolite":"Pongamoside C","Annotations":"Pongamoside C [ C24 H22 O10, overall=49.96, db=49.96, Lipid ID=LMPK12111584, METLIN ID=50002 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pongamoside C","Ionization mode":"-","Mass":"470.1249","Retention Time":"1.493","Score":"49.96","KEGG ID":"","MS1 Composite Spectrum":"(469.1168, 4555.85)(470.121, 1744.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 O10","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111584"},{"Metabolite":"Precorrin 1","Annotations":"Precorrin 1 [ C41 H46 N4 O16, overall=61.92, db=61.92, KEGG ID=C15527, METLIN ID=70955 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Precorrin 1","Ionization mode":"-","Mass":"896.2981","Retention Time":"6.547","Score":"61.92","KEGG ID":"C15527","MS1 Composite Spectrum":"(895.2909, 2914.61)(896.293, 1388.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H46 N4 O16","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pregnanolone sulfate","Annotations":"Pregnanolone sulfate [ C21 H34 O5 S, overall=92.96, db=92.96, CAS ID=1477-67-4, METLIN ID=3557 ]","CAS Number":"1477-67-4","ChEBI ID":"","Compound Name":"Pregnanolone sulfate","Ionization mode":"-","Mass":"444.2177","Retention Time":"0.9075","Score":"92.96","KEGG ID":"","MS1 Composite Spectrum":"(443.2103, 7912.18)(444.213, 2177.56)(445.2121, 1069.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O5 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Prenyl-L-cysteine","Annotations":"Prenyl-L-cysteine [ C8 H15 N O2 S, overall=70.60, db=70.60, KEGG ID=C06751, METLIN ID=66519 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prenyl-L-cysteine","Ionization mode":"-","Mass":"235.088","Retention Time":"1.939","Score":"70.6","KEGG ID":"C06751","MS1 Composite Spectrum":"(234.0808, 6182.65)(235.083, 1036.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Pro Met","Annotations":"Pro Pro Met [ C15 H25 N3 O4 S, overall=61.85, db=61.85, METLIN ID=21347 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Pro Met","Ionization mode":"-","Mass":"389.1605","Retention Time":"2.2125","Score":"61.85","KEGG ID":"","MS1 Composite Spectrum":"(388.1532, 2168.27)(389.1605, 907.32)(390.1531, 1234.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N3 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Trp Gly","Annotations":"Pro Trp Gly [ C18 H22 N4 O4, overall=65.52, db=65.52, METLIN ID=22828 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Trp Gly","Ionization mode":"-","Mass":"358.166","Retention Time":"2.2350001","Score":"65.52","KEGG ID":"","MS1 Composite Spectrum":"(357.1587, 2540.46)(358.1597, 737.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N4 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) -1.8745","Annotations":"Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) [ C5 H6 F6 O2, overall=61.20, db=61.20, CAS ID=58109-33-4, METLIN ID=2425 ]","CAS Number":"58109-33-4","ChEBI ID":"","Compound Name":"Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) -1.8745","Ionization mode":"-","Mass":"258.0355","Retention Time":"1.8745","Score":"61.2","KEGG ID":"","MS1 Composite Spectrum":"(257.0282, 20502.22)(258.0311, 2453.81)(259.0192, 1361.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 F6 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Propanil","Annotations":"Propanil [ C9 H9 Cl2 N O, overall=47.66, db=47.66, CAS ID=709-98-8, KEGG ID=C14229, METLIN ID=44580 ]","CAS Number":"709-98-8","ChEBI ID":"","Compound Name":"Propanil","Ionization mode":"-","Mass":"217.0044","Retention Time":"6.4065","Score":"47.66","KEGG ID":"C14229","MS1 Composite Spectrum":"(215.9971, 9526.34)(216.9987, 3053.79)(218.0022, 781.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 Cl2 N O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Protionamide sulfoxide","Annotations":"Protionamide sulfoxide [ C9 H12 N2 O S, overall=31.48, db=31.48, CAS ID=62178-61-4, METLIN ID=2180 ]","CAS Number":"62178-61-4","ChEBI ID":"","Compound Name":"Protionamide sulfoxide","Ionization mode":"-","Mass":"196.0655","Retention Time":"1.198","Score":"31.48","KEGG ID":"","MS1 Composite Spectrum":"(195.0582, 4145.82)(196.0575, 1196.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"protoporphyrin IX","Annotations":"protoporphyrin IX [ C34 H36 N4 O4, overall=69.47, db=69.47, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ]","CAS Number":"553-12-8","ChEBI ID":"","Compound Name":"protoporphyrin IX","Ionization mode":"-","Mass":"610.2804","Retention Time":"3.2555","Score":"69.47","KEGG ID":"C02191","MS1 Composite Spectrum":"(609.2731, 2603.1)(610.2774, 921.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H36 N4 O4","Frequency":"2","HMP ID":"HMDB00241","LMP ID":""},{"Metabolite":"PS(16:0/0:0)","Annotations":"PS(16:0/0:0) [ C22 H44 N O9 P, overall=52.90, db=52.90, Lipid ID=LMGP03050002, METLIN ID=40830 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(16:0/0:0)","Ionization mode":"-","Mass":"497.281","Retention Time":"2.9155002","Score":"52.9","KEGG ID":"","MS1 Composite Spectrum":"(496.2724, 2474.76)(497.2742, 705.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H44 N O9 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP03050002"},{"Metabolite":"Pterosterone -1.2585","Annotations":"Pterosterone [ C27 H44 O7, overall=32.25, db=32.25, CAS ID=18089-44-6, KEGG ID=C08838, METLIN ID=67218 ]","CAS Number":"18089-44-6","ChEBI ID":"","Compound Name":"Pterosterone -1.2585","Ionization mode":"-","Mass":"480.3069","Retention Time":"1.2585","Score":"32.25","KEGG ID":"C08838","MS1 Composite Spectrum":"(515.277, 1320.37)(516.2755, 691.04)(479.2985, 2066.04)(525.3037, 569.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pterosterone -1.836","Annotations":"Pterosterone [ C27 H44 O7, overall=80.12, db=80.12, CAS ID=18089-44-6, KEGG ID=C08838, METLIN ID=67218 ]","CAS Number":"18089-44-6","ChEBI ID":"","Compound Name":"Pterosterone -1.836","Ionization mode":"-","Mass":"526.315","Retention Time":"1.836","Score":"80.12","KEGG ID":"C08838","MS1 Composite Spectrum":"(525.3072, 4953.06)(526.3099, 1382.24)(527.3184, 681.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ptilosaponoside B -2.6065001","Annotations":"Ptilosaponoside B [ C27 H44 O11 S, overall=83.49, db=83.49, Lipid ID=LMST05050002, METLIN ID=84922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ptilosaponoside B -2.6065001","Ionization mode":"-","Mass":"636.2806","Retention Time":"2.6065001","Score":"83.49","KEGG ID":"","MS1 Composite Spectrum":"(635.2733, 3990.82)(636.2768, 1512.93)(637.2767, 927.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O11 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05050002"},{"Metabolite":"Ptilosaponoside B -3.2535","Annotations":"Ptilosaponoside B [ C27 H44 O11 S, overall=52.28, db=52.28, Lipid ID=LMST05050002, METLIN ID=84922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ptilosaponoside B -3.2535","Ionization mode":"-","Mass":"576.2601","Retention Time":"3.2535","Score":"52.28","KEGG ID":"","MS1 Composite Spectrum":"(575.2528, 1822.75)(576.2532, 968.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O11 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05050002"},{"Metabolite":"Pyributicarb","Annotations":"Pyributicarb [ C18 H22 N2 O2 S, overall=52.80, db=52.80, CAS ID=88678-67-5, KEGG ID=C18422, METLIN ID=72230 ]","CAS Number":"88678-67-5","ChEBI ID":"","Compound Name":"Pyributicarb","Ionization mode":"-","Mass":"376.1431","Retention Time":"2.9829998","Score":"52.8","KEGG ID":"C18422","MS1 Composite Spectrum":"(375.1375, 2223.36)(376.1345, 873.36)(377.1454, 1097.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrimethamine-1-N-Oxide","Annotations":"Pyrimethamine-1-N-Oxide [ C12 H13 Cl N4 O, overall=71.41, db=71.41, CAS ID=150034-10-9, METLIN ID=2206 ]","CAS Number":"150034-10-9","ChEBI ID":"","Compound Name":"Pyrimethamine-1-N-Oxide","Ionization mode":"-","Mass":"310.0822","Retention Time":"2.27","Score":"71.41","KEGG ID":"","MS1 Composite Spectrum":"(309.0745, 5412.5)(310.0788, 1400.24)(311.0711, 2359.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 Cl N4 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Quercetagetin hexamethyl ether","Annotations":"Quercetagetin hexamethyl ether [ C21 H22 O8, overall=77.58, db=77.58, Lipid ID=LMPK12113018, METLIN ID=51430 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetagetin hexamethyl ether","Ionization mode":"-","Mass":"402.1304","Retention Time":"1.1925","Score":"77.58","KEGG ID":"","MS1 Composite Spectrum":"(401.1227, 5462.13)(402.1271, 1251.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O8","Frequency":"2","HMP ID":"","LMP ID":"LMPK12113018"},{"Metabolite":"Quercetin 3-glucuronide-3'-sulfate","Annotations":"Quercetin 3-glucuronide-3'-sulfate [ C21 H18 O16 S, overall=61.38, db=61.38, Lipid ID=LMPK12112277, METLIN ID=50693 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetin 3-glucuronide-3'-sulfate","Ionization mode":"-","Mass":"604.0388","Retention Time":"1.4265001","Score":"61.38","KEGG ID":"","MS1 Composite Spectrum":"(603.0315, 1508.52)(604.035, 1025.98)(605.0253, 1473.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 O16 S","Frequency":"2","HMP ID":"","LMP ID":"LMPK12112277"},{"Metabolite":"Quizalofop","Annotations":"Quizalofop [ C17 H13 Cl N2 O4, overall=57.69, db=57.69, CAS ID=76578-12-6, KEGG ID=C18763, METLIN ID=72535 ]","CAS Number":"76578-12-6","ChEBI ID":"","Compound Name":"Quizalofop","Ionization mode":"-","Mass":"344.0561","Retention Time":"1.6405001","Score":"57.69","KEGG ID":"C18763","MS1 Composite Spectrum":"(343.0494, 4401.72)(344.0535, 1173.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H13 Cl N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"R207910","Annotations":"R207910 [ C32 H31 Br N2 O2, overall=54.72, db=54.72, CAS ID=654653-93-7, KEGG ID=C14122, METLIN ID=69815 ]","CAS Number":"654653-93-7","ChEBI ID":"","Compound Name":"R207910","Ionization mode":"-","Mass":"614.179","Retention Time":"1.0875001","Score":"54.72","KEGG ID":"C14122","MS1 Composite Spectrum":"(613.1718, 7172.63)(614.1719, 2889.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H31 Br N2 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ranunculin -2.1634998","Annotations":"Ranunculin [ C11 H16 O8, overall=47.23, db=47.23, CAS ID=644-69-9, KEGG ID=C08512, METLIN ID=67033 ]","CAS Number":"644-69-9","ChEBI ID":"","Compound Name":"Ranunculin -2.1634998","Ionization mode":"-","Mass":"276.0846","Retention Time":"2.1634998","Score":"47.23","KEGG ID":"C08512","MS1 Composite Spectrum":"(311.0547, 1971.61)(312.0531, 874.51)(275.0764, 2066.13)(276.0846, 685.04)(277.0755, 842.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Resiniferatoxin","Annotations":"Resiniferatoxin [ C37 H40 O9, overall=42.99, db=42.99, CAS ID=57444-62-9, KEGG ID=C09179, METLIN ID=67492 ]","CAS Number":"57444-62-9","ChEBI ID":"","Compound Name":"Resiniferatoxin","Ionization mode":"-","Mass":"638.2939","Retention Time":"2.432","Score":"42.99","KEGG ID":"C09179","MS1 Composite Spectrum":"(673.2672, 1433.27)(637.2867, 623.8)(638.2882, 737.19)(639.298, 941.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H40 O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Rosavin -0.967","Annotations":"Rosavin [ C20 H28 O10, overall=66.70, db=66.70, CAS ID=84954-92-7, METLIN ID=85001 ]","CAS Number":"84954-92-7","ChEBI ID":"","Compound Name":"Rosavin -0.967","Ionization mode":"-","Mass":"474.1724","Retention Time":"0.967","Score":"66.7","KEGG ID":"","MS1 Composite Spectrum":"(473.1648, 2833.88)(474.168, 853.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sarmentoside B","Annotations":"Sarmentoside B [ C34 H48 O13, overall=62.68, db=62.68, CAS ID=, METLIN ID=43771 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sarmentoside B","Ionization mode":"-","Mass":"664.3124","Retention Time":"2.6065001","Score":"62.68","KEGG ID":"","MS1 Composite Spectrum":"(663.3051, 3364.11)(664.3081, 1113.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H48 O13","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sarothralin","Annotations":"Sarothralin [ C31 H34 O8, overall=57.80, db=57.80, CAS ID=96624-40-7, KEGG ID=C09969, METLIN ID=68055 ]","CAS Number":"96624-40-7","ChEBI ID":"","Compound Name":"Sarothralin","Ionization mode":"-","Mass":"580.2338","Retention Time":"1.834","Score":"57.8","KEGG ID":"C09969","MS1 Composite Spectrum":"(579.2264, 2933.19)(580.2304, 1133.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H34 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Scandoside methyl ester","Annotations":"Scandoside methyl ester [ C17 H24 O11, overall=73.16, db=73.16, CAS ID=27530-67-2, KEGG ID=C09798, METLIN ID=67942 ]","CAS Number":"27530-67-2","ChEBI ID":"","Compound Name":"Scandoside methyl ester","Ionization mode":"-","Mass":"404.1322","Retention Time":"6.0525","Score":"73.16","KEGG ID":"C09798","MS1 Composite Spectrum":"(403.1275, 1588.81)(449.13, 7504.25)(450.1346, 1883.1)(451.1398, 1194.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O11","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Se-Adenosylselenohomocysteine -2.7955","Annotations":"Se-Adenosylselenohomocysteine [ C14 H20 N6 O5 Se, overall=61.73, db=61.73, KEGG ID=C05692, METLIN ID=61983, HMP ID=HMDB11117 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Se-Adenosylselenohomocysteine -2.7955","Ionization mode":"-","Mass":"426.0714","Retention Time":"2.7955","Score":"61.73","KEGG ID":"C05692","MS1 Composite Spectrum":"(425.063, 2668.2)(426.0647, 751.59)(427.0673, 1124.64)(485.09, 773.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H20 N6 O5 Se","Frequency":"2","HMP ID":"HMDB11117","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol -1.6665001","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=85.34, db=85.34, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol -1.6665001","Ionization mode":"-","Mass":"438.1523","Retention Time":"1.6665001","Score":"85.34","KEGG ID":"C17484","MS1 Composite Spectrum":"(473.1215, 2915.42)(474.1252, 907.02)(475.121, 1348.65)(437.1451, 8788.23)(438.1485, 2122.17)(439.1464, 945.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol -3.1729999","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=59.46, db=59.46, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol -3.1729999","Ionization mode":"-","Mass":"498.1741","Retention Time":"3.1729999","Score":"59.46","KEGG ID":"C17484","MS1 Composite Spectrum":"(497.1666, 1827.11)(498.1697, 1199.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser Arg","Annotations":"Ser Arg [ C9 H19 N5 O4, overall=45.54, db=45.54, METLIN ID=23855 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser Arg","Ionization mode":"-","Mass":"284.1491","Retention Time":"1.084","Score":"45.54","KEGG ID":"","MS1 Composite Spectrum":"(567.29, 1767.41)(568.283, 921.9)(283.1429, 803.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H19 N5 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Ser His His","Annotations":"Ser His His [ C15 H21 N7 O5, overall=33.15, db=33.15, METLIN ID=22669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser His His","Ionization mode":"-","Mass":"379.1622","Retention Time":"1.2765","Score":"33.15","KEGG ID":"","MS1 Composite Spectrum":"(414.1323, 1915.39)(378.1557, 1620.65)(379.1581, 879.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N7 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sertraline","Annotations":"Sertraline [ C17 H17 Cl2 N, overall=56.24, db=56.24, CAS ID=79617-96-2, KEGG ID=C07246, METLIN ID=2417, HMP ID=HMDB05010 ]","CAS Number":"79617-96-2","ChEBI ID":"","Compound Name":"Sertraline","Ionization mode":"-","Mass":"351.0784","Retention Time":"3.8625","Score":"56.24","KEGG ID":"C07246","MS1 Composite Spectrum":"(350.0716, 2083.03)(351.0738, 1015.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H17 Cl2 N","Frequency":"2","HMP ID":"HMDB05010","LMP ID":""},{"Metabolite":"S-Formylmycothiol","Annotations":"S-Formylmycothiol [ C18 H30 N2 O13 S, overall=59.44, db=59.44, KEGG ID=C06718, METLIN ID=66500 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-Formylmycothiol","Ionization mode":"-","Mass":"514.1449","Retention Time":"2.0974998","Score":"59.44","KEGG ID":"C06718","MS1 Composite Spectrum":"(513.1377, 3105.75)(514.1406, 930.03)(515.1355, 991.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 N2 O13 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Simplexin","Annotations":"Simplexin [ C30 H44 O8, overall=47.42, db=47.42, CAS ID=1404-62-2, KEGG ID=C09185, METLIN ID=67497 ]","CAS Number":"1404-62-2","ChEBI ID":"","Compound Name":"Simplexin","Ionization mode":"-","Mass":"532.3045","Retention Time":"1.5769999","Score":"47.42","KEGG ID":"C09185","MS1 Composite Spectrum":"(567.2727, 2836.53)(531.2987, 1692.58)(591.3155, 728.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Simvastatin-6'-carboxylic acid","Annotations":"Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=93.85, db=93.85, CAS ID=114883-30-6, METLIN ID=2452 ]","CAS Number":"114883-30-6","ChEBI ID":"","Compound Name":"Simvastatin-6'-carboxylic acid","Ionization mode":"-","Mass":"494.2509","Retention Time":"3.5285","Score":"93.85","KEGG ID":"","MS1 Composite Spectrum":"(493.2437, 8931.34)(494.2473, 3068.36)(495.249, 782.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sinapic acid","Annotations":"Sinapic acid [ C11 H12 O5, overall=46.82, db=46.82, CAS ID=530-59-6, KEGG ID=C00482, METLIN ID=45738 ]","CAS Number":"530-59-6","ChEBI ID":"","Compound Name":"Sinapic acid","Ionization mode":"-","Mass":"224.0692","Retention Time":"1.3425","Score":"46.82","KEGG ID":"C00482","MS1 Composite Spectrum":"(223.0611, 2075.39)(224.0632, 766.29)(269.0671, 3282.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate","Annotations":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate [ C23 H41 O6 P, overall=42.60, db=42.60, Lipid ID=LMGP10060002, KEGG ID=C04590, METLIN ID=46751 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sn-3-O-(geranylgeranyl)glycerol 1-phosphate","Ionization mode":"-","Mass":"444.2647","Retention Time":"2.13","Score":"42.6","KEGG ID":"C04590","MS1 Composite Spectrum":"(443.2574, 2339.12)(444.26, 1064.14)(445.2475, 978.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H41 O6 P","Frequency":"2","HMP ID":"","LMP ID":"LMGP10060002"},{"Metabolite":"Steryl sulfate","Annotations":"Steryl sulfate [ C17 H28 O4 S, overall=52.34, db=52.34, KEGG ID=C02195, METLIN ID=65725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Steryl sulfate","Ionization mode":"-","Mass":"388.1904","Retention Time":"0.9225","Score":"52.34","KEGG ID":"C02195","MS1 Composite Spectrum":"(387.1842, 3413.28)(388.1909, 1417.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H28 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfanilamide","Annotations":"Sulfanilamide [ C6 H8 N2 O2 S, overall=65.21, db=65.21, CAS ID=63-74-1, KEGG ID=C07458, METLIN ID=3308 ]","CAS Number":"63-74-1","ChEBI ID":"","Compound Name":"Sulfanilamide","Ionization mode":"-","Mass":"218.0377","Retention Time":"2.758","Score":"65.21","KEGG ID":"C07458","MS1 Composite Spectrum":"(217.0304, 17184.91)(218.0337, 1452.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Syringolin A","Annotations":"Syringolin A [ C24 H39 N5 O6, overall=35.90, db=35.90, KEGG ID=C15701, METLIN ID=71033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Syringolin A","Ionization mode":"-","Mass":"493.286","Retention Time":"3.674","Score":"35.9","KEGG ID":"C15701","MS1 Composite Spectrum":"(492.2787, 2558.14)(493.2808, 1151.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 N5 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tauroursocholic acid -1.6835","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=35.84, db=35.84, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -1.6835","Ionization mode":"-","Mass":"515.288","Retention Time":"1.6835","Score":"35.84","KEGG ID":"","MS1 Composite Spectrum":"(514.2807, 2189.68)(515.2827, 1016.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -3.6415","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=57.66, db=57.66, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -3.6415","Ionization mode":"-","Mass":"515.2903","Retention Time":"3.6415","Score":"57.66","KEGG ID":"","MS1 Composite Spectrum":"(514.283, 2827.27)(515.289, 1161.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -4.2625","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=65.11, db=65.11, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -4.2625","Ionization mode":"-","Mass":"515.2905","Retention Time":"4.2625","Score":"65.11","KEGG ID":"","MS1 Composite Spectrum":"(514.2837, 3127.54)(515.2864, 1092.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -4.4245","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=68.95, db=68.95, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -4.4245","Ionization mode":"-","Mass":"515.291","Retention Time":"4.4245","Score":"68.95","KEGG ID":"","MS1 Composite Spectrum":"(514.2837, 5813.37)(515.2881, 1602.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"2","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tecnazene","Annotations":"Tecnazene [ C6 H Cl4 N O2, overall=50.66, db=50.66, CAS ID=117-18-0, KEGG ID=C18897, METLIN ID=72658 ]","CAS Number":"117-18-0","ChEBI ID":"","Compound Name":"Tecnazene","Ionization mode":"-","Mass":"318.8984","Retention Time":"7.646","Score":"50.66","KEGG ID":"C18897","MS1 Composite Spectrum":"(317.8912, 2046.01)(318.8903, 625.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H Cl4 N O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tenovin-6","Annotations":"Tenovin-6 [ C25 H34 N4 O2 S, overall=48.50, db=48.50, CAS ID=1011557-82-6, METLIN ID=45456 ]","CAS Number":"1011557-82-6","ChEBI ID":"","Compound Name":"Tenovin-6","Ionization mode":"-","Mass":"514.2604","Retention Time":"1.1565","Score":"48.5","KEGG ID":"","MS1 Composite Spectrum":"(513.2531, 2215.15)(514.2528, 970.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N4 O2 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tephrowatsin B","Annotations":"Tephrowatsin B [ C22 H24 O3, overall=63.13, db=63.13, Lipid ID=LMPK12020283, METLIN ID=47499 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tephrowatsin B","Ionization mode":"-","Mass":"382.1782","Retention Time":"1.3245001","Score":"63.13","KEGG ID":"","MS1 Composite Spectrum":"(381.171, 2946.9)(382.1758, 1137.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O3","Frequency":"2","HMP ID":"","LMP ID":"LMPK12020283"},{"Metabolite":"Terbinafine metabolite glucuronide","Annotations":"Terbinafine metabolite glucuronide [ C25 H31 N O9, overall=60.48, db=60.48, CAS ID=, METLIN ID=2748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Terbinafine metabolite glucuronide","Ionization mode":"-","Mass":"535.2045","Retention Time":"1.4844999","Score":"60.48","KEGG ID":"","MS1 Composite Spectrum":"(534.1972, 3225.72)(535.2013, 1542.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H31 N O9","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thiamethoxam","Annotations":"Thiamethoxam [ C8 H10 Cl N5 O3 S, overall=49.30, db=49.30, CAS ID=153719-23-4, KEGG ID=C18513, METLIN ID=72319 ]","CAS Number":"153719-23-4","ChEBI ID":"","Compound Name":"Thiamethoxam","Ionization mode":"-","Mass":"291.0201","Retention Time":"1.0174999","Score":"49.3","KEGG ID":"C18513","MS1 Composite Spectrum":"(290.0128, 10025.33)(291.0169, 1951.9)(292.0178, 872.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 Cl N5 O3 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thiopurine","Annotations":"Thiopurine [ C5 H4 N4 S, overall=54.64, db=54.64, KEGG ID=C01756, METLIN ID=65646 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thiopurine","Ionization mode":"-","Mass":"198.0227","Retention Time":"1.6245","Score":"54.64","KEGG ID":"C01756","MS1 Composite Spectrum":"(197.0154, 6978.84)(198.0154, 1183.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Thonningianin B -1.174","Annotations":"Thonningianin B [ C35 H30 O17, overall=36.50, db=36.50, Lipid ID=LMPK12120466, METLIN ID=52269 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thonningianin B -1.174","Ionization mode":"-","Mass":"768.1491","Retention Time":"1.174","Score":"36.5","KEGG ID":"","MS1 Composite Spectrum":"(767.1418, 2331.44)(768.1445, 1450.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H30 O17","Frequency":"2","HMP ID":"","LMP ID":"LMPK12120466"},{"Metabolite":"Thr Leu","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=74.57, db=74.57, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu","Ionization mode":"-","Mass":"232.1423","Retention Time":"6.259","Score":"74.57","KEGG ID":"","MS1 Composite Spectrum":"(231.135, 8116.13)(232.1379, 1586.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tiapride","Annotations":"Tiapride [ C15 H24 N2 O4 S, overall=48.48, db=48.48, CAS ID=51012-32-9, METLIN ID=44330 ]","CAS Number":"51012-32-9","ChEBI ID":"","Compound Name":"Tiapride","Ionization mode":"-","Mass":"374.1543","Retention Time":"2.172","Score":"48.48","KEGG ID":"","MS1 Composite Spectrum":"(373.1471, 2227.87)(374.1473, 911.01)(375.1318, 1242.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N2 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Totarol-19-Carboxylic Acid","Annotations":"Totarol-19-Carboxylic Acid [ C20 H28 O3, overall=81.81, db=81.81, CAS ID=, METLIN ID=44467 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Totarol-19-Carboxylic Acid","Ionization mode":"-","Mass":"316.2032","Retention Time":"1.1665001","Score":"81.81","KEGG ID":"","MS1 Composite Spectrum":"(315.1959, 2985.38)(316.1991, 731.42)(361.1975, 1044.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O3","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Transfluthrin","Annotations":"Transfluthrin [ C15 H12 Cl2 F4 O2, overall=54.82, db=54.82, CAS ID=118712-89-3, KEGG ID=C13410, METLIN ID=69569 ]","CAS Number":"118712-89-3","ChEBI ID":"","Compound Name":"Transfluthrin","Ionization mode":"-","Mass":"430.035","Retention Time":"1.497","Score":"54.82","KEGG ID":"C13410","MS1 Composite Spectrum":"(429.0282, 3580.05)(430.0302, 1115.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 Cl2 F4 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"TRIBOA -5.6965","Annotations":"TRIBOA [ C8 H7 N O5, overall=59.86, db=59.86, KEGG ID=C15771, METLIN ID=71098 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TRIBOA -5.6965","Ionization mode":"-","Mass":"197.0325","Retention Time":"5.6965","Score":"59.86","KEGG ID":"C15771","MS1 Composite Spectrum":"(196.0252, 2456.73)(197.0285, 763.48)(256.044, 821.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 N O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trichostatin A","Annotations":"Trichostatin A [ C17 H22 N2 O3, overall=65.30, db=65.30, 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":"302.1636","Retention Time":"1.3645","Score":"65.3","KEGG ID":"","MS1 Composite Spectrum":"(301.155, 3030.0)(302.1546, 741.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N2 O3","Frequency":"2","HMP ID":"","LMP ID":"LMPK01000055"},{"Metabolite":"Tridiphane","Annotations":"Tridiphane [ C10 H7 Cl5 O, overall=39.14, db=39.14, CAS ID=58138-08-2, KEGG ID=C19130, METLIN ID=72872 ]","CAS Number":"58138-08-2","ChEBI ID":"","Compound Name":"Tridiphane","Ionization mode":"-","Mass":"317.8962","Retention Time":"4.014","Score":"39.14","KEGG ID":"C19130","MS1 Composite Spectrum":"(316.8889, 3446.82)(317.8935, 1882.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 Cl5 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Triflumizole","Annotations":"Triflumizole [ C15 H15 Cl F3 N3 O, overall=53.29, db=53.29, CAS ID=68694-11-1, KEGG ID=C18493, METLIN ID=72299 ]","CAS Number":"68694-11-1","ChEBI ID":"","Compound Name":"Triflumizole","Ionization mode":"-","Mass":"391.091","Retention Time":"1.7135","Score":"53.29","KEGG ID":"C18493","MS1 Composite Spectrum":"(390.0836, 2679.01)(391.0893, 941.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 Cl F3 N3 O","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Trp Asp","Annotations":"Trp Trp Asp [ C26 H27 N5 O6, overall=54.11, db=54.11, METLIN ID=21627 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Trp Asp","Ionization mode":"-","Mass":"551.1976","Retention Time":"1.51","Score":"54.11","KEGG ID":"","MS1 Composite Spectrum":"(550.1904, 1535.56)(551.1999, 1360.72)(552.2033, 982.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H27 N5 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Tyr Phe -1.2625","Annotations":"Trp Tyr Phe [ C29 H30 N4 O5, overall=61.73, db=61.73, METLIN ID=17034 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Tyr Phe -1.2625","Ionization mode":"-","Mass":"574.2457","Retention Time":"1.2625","Score":"61.73","KEGG ID":"","MS1 Composite Spectrum":"(573.2364, 1931.24)(574.2367, 910.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tylosin","Annotations":"Tylosin [ C46 H77 N O17, overall=83.79, db=83.79, Lipid ID=LMPK04000004, CAS ID=1401-69-0, KEGG ID=C01457, METLIN ID=40964 ]","CAS Number":"1401-69-0","ChEBI ID":"","Compound Name":"Tylosin","Ionization mode":"-","Mass":"961.5249","Retention Time":"1.0525","Score":"83.79","KEGG ID":"C01457","MS1 Composite Spectrum":"(960.5177, 11213.71)(961.5202, 7311.46)(962.5208, 3095.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H77 N O17","Frequency":"2","HMP ID":"","LMP ID":"LMPK04000004"},{"Metabolite":"Tylosin -1.0955","Annotations":"Tylosin [ C46 H77 N O17, overall=83.65, db=83.65, Lipid ID=LMPK04000004, CAS ID=1401-69-0, KEGG ID=C01457, METLIN ID=40964 ]","CAS Number":"1401-69-0","ChEBI ID":"","Compound Name":"Tylosin -1.0955","Ionization mode":"-","Mass":"961.5251","Retention Time":"1.0955","Score":"83.65","KEGG ID":"C01457","MS1 Composite Spectrum":"(960.5178, 4222.14)(961.521, 2770.15)(962.5191, 1029.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H77 N O17","Frequency":"2","HMP ID":"","LMP ID":"LMPK04000004"},{"Metabolite":"Tyr Tyr Phe","Annotations":"Tyr Tyr Phe [ C27 H29 N3 O6, overall=56.84, db=56.84, METLIN ID=22956 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Phe","Ionization mode":"-","Mass":"491.2089","Retention Time":"1.6805","Score":"56.84","KEGG ID":"","MS1 Composite Spectrum":"(526.178, 1525.93)(527.1837, 1124.01)(528.1632, 779.05)(490.2008, 827.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H29 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Pro -2.411","Annotations":"Tyr Tyr Pro [ C23 H27 N3 O6, overall=67.87, db=67.87, METLIN ID=23115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Pro -2.411","Ionization mode":"-","Mass":"441.1902","Retention Time":"2.411","Score":"67.87","KEGG ID":"","MS1 Composite Spectrum":"(440.1829, 2664.41)(441.1857, 1015.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Trp -1.5255","Annotations":"Tyr Tyr Trp [ C29 H30 N4 O6, overall=43.07, db=43.07, METLIN ID=18778 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Trp -1.5255","Ionization mode":"-","Mass":"590.2383","Retention Time":"1.5255","Score":"43.07","KEGG ID":"","MS1 Composite Spectrum":"(589.231, 2016.25)(590.2392, 1129.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H30 N4 O6","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyrindoxyl sulfate","Annotations":"Tyrindoxyl sulfate [ C9 H8 Br N O4 S2, overall=32.69, db=32.69, CAS ID=74626-31-6, KEGG ID=C17086, METLIN ID=71548 ]","CAS Number":"74626-31-6","ChEBI ID":"","Compound Name":"Tyrindoxyl sulfate","Ionization mode":"-","Mass":"396.9328","Retention Time":"3.091","Score":"32.69","KEGG ID":"C17086","MS1 Composite Spectrum":"(395.9253, 2128.22)(396.9276, 712.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 Br N O4 S2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"TyrMe-Nap-OH","Annotations":"TyrMe-Nap-OH [ C29 H26 N2 O7, overall=58.02, db=58.02, METLIN ID=65340 ]","CAS Number":"","ChEBI ID":"","Compound Name":"TyrMe-Nap-OH","Ionization mode":"-","Mass":"574.1939","Retention Time":"1.4635","Score":"58.02","KEGG ID":"","MS1 Composite Spectrum":"(573.1866, 2349.53)(574.1879, 924.92)(575.19, 967.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H26 N2 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr-Met-OH","Annotations":"Tyr-Met-OH [ C20 H22 N2 O7 S, overall=50.89, db=50.89, METLIN ID=65184 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr-Met-OH","Ionization mode":"-","Mass":"434.1185","Retention Time":"2.126","Score":"50.89","KEGG ID":"","MS1 Composite Spectrum":"(433.1112, 5599.0)(434.1144, 1497.7)(435.1093, 2617.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O7 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"UDP-alpha-D-galacto-1,4-furanose","Annotations":"UDP-alpha-D-galacto-1,4-furanose [ C15 H24 N2 O17 P2, overall=48.39, db=48.39, KEGG ID=C03733, METLIN ID=66033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"UDP-alpha-D-galacto-1,4-furanose","Ionization mode":"-","Mass":"566.0577","Retention Time":"0.95","Score":"48.39","KEGG ID":"C03733","MS1 Composite Spectrum":"(565.0505, 3081.99)(566.0535, 1317.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 N2 O17 P2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Unoprostone isopropyl ester -1.4015","Annotations":"Unoprostone isopropyl ester [ C25 H44 O5, overall=61.36, db=61.36, CAS ID=120373-24-2, METLIN ID=45687 ]","CAS Number":"120373-24-2","ChEBI ID":"","Compound Name":"Unoprostone isopropyl ester -1.4015","Ionization mode":"-","Mass":"470.3232","Retention Time":"1.4015","Score":"61.36","KEGG ID":"","MS1 Composite Spectrum":"(469.3159, 2794.11)(470.3182, 999.01)(471.3289, 1516.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H44 O5","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Uplandicine","Annotations":"Uplandicine [ C17 H27 N O7, overall=70.78, db=70.78, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ]","CAS Number":"74202-10-1","ChEBI ID":"","Compound Name":"Uplandicine","Ionization mode":"-","Mass":"357.1782","Retention Time":"1.158","Score":"70.78","KEGG ID":"C10412","MS1 Composite Spectrum":"(356.1709, 2771.76)(357.1748, 785.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Uracil mustard -1.5534999","Annotations":"Uracil mustard [ C8 H11 Cl2 N3 O2, overall=24.71, db=24.71, CAS ID=66-75-1, KEGG ID=C11686, METLIN ID=69154 ]","CAS Number":"66-75-1","ChEBI ID":"","Compound Name":"Uracil mustard -1.5534999","Ionization mode":"-","Mass":"297.031","Retention Time":"1.5534999","Score":"24.71","KEGG ID":"C11686","MS1 Composite Spectrum":"(296.0236, 3170.33)(297.0295, 741.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 Cl2 N3 O2","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Usambarensine","Annotations":"Usambarensine [ C29 H28 N4, overall=76.53, db=76.53, CAS ID=36150-14-8, KEGG ID=C09249, METLIN ID=67551 ]","CAS Number":"36150-14-8","ChEBI ID":"","Compound Name":"Usambarensine","Ionization mode":"-","Mass":"478.2365","Retention Time":"0.923","Score":"76.53","KEGG ID":"C09249","MS1 Composite Spectrum":"(477.2285, 4628.15)(478.2313, 1492.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H28 N4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Val Asn Asp","Annotations":"Val Asn Asp [ C13 H22 N4 O7, overall=50.25, db=50.25, METLIN ID=18150 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Asn Asp","Ionization mode":"-","Mass":"346.1518","Retention Time":"1.3345","Score":"50.25","KEGG ID":"","MS1 Composite Spectrum":"(381.1195, 645.2)(345.1446, 5066.36)(346.1496, 1317.23)(347.1378, 973.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 N4 O7","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Valacyclovir","Annotations":"Valacyclovir [ C13 H20 N6 O4, overall=46.44, db=46.44, CAS ID=124832-27-5, KEGG ID=C07184, METLIN ID=66602 ]","CAS Number":"124832-27-5","ChEBI ID":"","Compound Name":"Valacyclovir","Ionization mode":"-","Mass":"324.1553","Retention Time":"2.671","Score":"46.44","KEGG ID":"C07184","MS1 Composite Spectrum":"(359.1234, 2068.18)(323.1495, 1891.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 N6 O4","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Vernodalol","Annotations":"Vernodalol [ C20 H24 O8, overall=76.05, db=76.05, CAS ID=65388-17-2, KEGG ID=C09577, METLIN ID=67819 ]","CAS Number":"65388-17-2","ChEBI ID":"","Compound Name":"Vernodalol","Ionization mode":"-","Mass":"392.1473","Retention Time":"1.3715","Score":"76.05","KEGG ID":"C09577","MS1 Composite Spectrum":"(391.1401, 3615.61)(392.1401, 757.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O8","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Wightin -2.4559999","Annotations":"Wightin [ C18 H16 O7, overall=71.56, db=71.56, Lipid ID=LMPK12111307, METLIN ID=49731 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Wightin -2.4559999","Ionization mode":"-","Mass":"344.0878","Retention Time":"2.4559999","Score":"71.56","KEGG ID":"","MS1 Composite Spectrum":"(379.0608, 696.5)(343.0804, 7764.67)(344.0843, 1819.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O7","Frequency":"2","HMP ID":"","LMP ID":"LMPK12111307"},{"Metabolite":"Xipamide","Annotations":"Xipamide [ C15 H15 Cl N2 O4 S, overall=46.14, db=46.14, CAS ID=14293-44-8, METLIN ID=3039 ]","CAS Number":"14293-44-8","ChEBI ID":"","Compound Name":"Xipamide","Ionization mode":"-","Mass":"414.0635","Retention Time":"2.79","Score":"46.14","KEGG ID":"","MS1 Composite Spectrum":"(827.1285, 702.25)(413.0562, 4085.67)(414.0575, 724.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H15 Cl N2 O4 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"Xipamide O-glucuronide","Annotations":"Xipamide O-glucuronide [ C21 H23 Cl N2 O10 S, overall=65.26, db=65.26, CAS ID=65513-48-6, METLIN ID=3040 ]","CAS Number":"65513-48-6","ChEBI ID":"","Compound Name":"Xipamide O-glucuronide","Ionization mode":"-","Mass":"576.08","Retention Time":"1.0745001","Score":"65.26","KEGG ID":"","MS1 Composite Spectrum":"(575.0727, 2227.85)(576.0739, 1025.75)(577.0734, 1738.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 Cl N2 O10 S","Frequency":"2","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Asbestinine 2","Annotations":"(-)-Asbestinine 2 [ C28 H44 O6, overall=37.19, db=37.19, METLIN ID=53662 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Asbestinine 2","Ionization mode":"-","Mass":"476.3112","Retention Time":"1.249","Score":"37.19","KEGG ID":"","MS1 Composite Spectrum":"(475.3039, 1652.0)(476.3052, 973.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Deltoin","Annotations":"(-)-Deltoin [ C19 H20 O5, overall=30.34, db=30.34, CAS ID=19662-71-6, KEGG ID=C17482, METLIN ID=71725 ]","CAS Number":"19662-71-6","ChEBI ID":"","Compound Name":"(-)-Deltoin","Ionization mode":"-","Mass":"328.128","Retention Time":"1.121","Score":"30.34","KEGG ID":"C17482","MS1 Composite Spectrum":"(327.1198, 1818.58)(373.1267, 2435.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(-)-Fusicoplagin A -1.483","Annotations":"(-)-Fusicoplagin A [ C24 H38 O7, overall=53.75, db=53.75, METLIN ID=53690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(-)-Fusicoplagin A -1.483","Ionization mode":"-","Mass":"438.2613","Retention Time":"1.483","Score":"53.75","KEGG ID":"","MS1 Composite Spectrum":"(437.2541, 2172.51)(438.2603, 1189.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+)-Eudesmin -0.993","Annotations":"(+)-Eudesmin [ C22 H26 O6, overall=58.95, db=58.95, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ]","CAS Number":"29106-36-3","ChEBI ID":"","Compound Name":"(+)-Eudesmin -0.993","Ionization mode":"-","Mass":"386.1757","Retention Time":"0.993","Score":"58.95","KEGG ID":"C10561","MS1 Composite Spectrum":"(385.1684, 5214.04)(386.1715, 1306.16)(387.1785, 698.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol","Annotations":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=46.33, db=46.33, KEGG ID=C04875, METLIN ID=66272 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol","Ionization mode":"-","Mass":"293.2007","Retention Time":"1.112","Score":"46.33","KEGG ID":"C04875","MS1 Composite Spectrum":"(292.197, 833.03)(338.1979, 2427.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H27 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(10S)-Juvenile hormone III acid diol -1.532","Annotations":"(10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=59.97, db=59.97, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(10S)-Juvenile hormone III acid diol -1.532","Ionization mode":"-","Mass":"316.1881","Retention Time":"1.532","Score":"59.97","KEGG ID":"C16506","MS1 Composite Spectrum":"(315.1808, 2124.18)(316.1844, 815.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,4R)-Dihydrocarvone","Annotations":"(1R,4R)-Dihydrocarvone [ C10 H16 O, overall=47.54, db=47.54, KEGG ID=C11398, METLIN ID=41125 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,4R)-Dihydrocarvone","Ionization mode":"-","Mass":"198.1253","Retention Time":"1.2","Score":"47.54","KEGG ID":"C11398","MS1 Composite Spectrum":"(395.2429, 791.62)(197.1182, 1207.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate","Annotations":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=43.58, db=43.58, KEGG ID=C19831, METLIN ID=73385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate","Ionization mode":"-","Mass":"155.058","Retention Time":"6.064","Score":"43.58","KEGG ID":"C19831","MS1 Composite Spectrum":"(154.0507, 1311.2)(214.0704, 1142.31)(200.0573, 1716.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate","Annotations":"(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate [ C8 H10 Cl2 O2, overall=57.71, db=57.71, KEGG ID=C19844, METLIN ID=73392 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate","Ionization mode":"-","Mass":"208.0056","Retention Time":"0.842","Score":"57.71","KEGG ID":"C19844","MS1 Composite Spectrum":"(206.9983, 6098.34)(208.0027, 766.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 Cl2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)","Annotations":"(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) [ C33 H50 O10, overall=58.81, db=58.81, KEGG ID=C03033, METLIN ID=61675, HMP ID=HMDB10361 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)","Ionization mode":"-","Mass":"652.3462","Retention Time":"3.621","Score":"58.81","KEGG ID":"C03033","MS1 Composite Spectrum":"(651.3389, 1557.53)(652.3429, 1278.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H50 O10","Frequency":"1","HMP ID":"HMDB10361","LMP ID":""},{"Metabolite":"(2S)-2-Phospholactate","Annotations":"(2S)-2-Phospholactate [ C3 H7 O6 P, overall=80.13, db=80.13, KEGG ID=C19156, METLIN ID=72896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(2S)-2-Phospholactate","Ionization mode":"-","Mass":"169.9969","Retention Time":"0.915","Score":"80.13","KEGG ID":"C19156","MS1 Composite Spectrum":"(168.9896, 14728.92)(169.9934, 698.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 O6 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.39","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=80.09, db=80.09, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.39","Ionization mode":"-","Mass":"244.1307","Retention Time":"1.39","Score":"80.09","KEGG ID":"C11405","MS1 Composite Spectrum":"(243.1235, 4460.93)(244.1268, 812.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.867","Annotations":"(3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=47.62, db=47.62, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(3R)-3-isopropenyl-6-oxoheptanoic acid -1.867","Ionization mode":"-","Mass":"244.1305","Retention Time":"1.867","Score":"47.62","KEGG ID":"C11405","MS1 Composite Spectrum":"(487.2528, 908.19)(243.1238, 1165.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060179"},{"Metabolite":"(4S)-4,5-Dihydroxypentan-2,3-dione -6.062","Annotations":"(4S)-4,5-Dihydroxypentan-2,3-dione [ C5 H8 O4, overall=45.51, db=45.51, CAS ID=, KEGG ID=C11838, METLIN ID=63432 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(4S)-4,5-Dihydroxypentan-2,3-dione -6.062","Ionization mode":"-","Mass":"86.0369","Retention Time":"6.062","Score":"45.51","KEGG ID":"C11838","MS1 Composite Spectrum":"(85.0302, 1814.59)(131.0344, 2417.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide","Annotations":"(6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide [ C21 H31 N7 O15 P2, overall=56.80, db=56.80, KEGG ID=C04856, METLIN ID=66267 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide","Ionization mode":"-","Mass":"683.1352","Retention Time":"1.114","Score":"56.8","KEGG ID":"C04856","MS1 Composite Spectrum":"(682.128, 1472.81)(683.1323, 692.82)(684.1255, 1044.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H31 N7 O15 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(E)-2-(Methoxycarbonylmethyl)butenedioate -2.877","Annotations":"(E)-2-(Methoxycarbonylmethyl)butenedioate [ C7 H8 O6, overall=46.53, db=46.53, KEGG ID=C11515, METLIN ID=69086 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(E)-2-(Methoxycarbonylmethyl)butenedioate -2.877","Ionization mode":"-","Mass":"188.0331","Retention Time":"2.877","Score":"46.53","KEGG ID":"C11515","MS1 Composite Spectrum":"(187.0258, 4290.23)(188.0328, 817.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(N-Sulfoindol-3-yl)methylglucosinolate","Annotations":"(N-Sulfoindol-3-yl)methylglucosinolate [ C16 H20 N2 O12 S3, overall=52.25, db=52.25, CAS ID=29702-28-1, KEGG ID=C08428, METLIN ID=66967 ]","CAS Number":"29702-28-1","ChEBI ID":"","Compound Name":"(N-Sulfoindol-3-yl)methylglucosinolate","Ionization mode":"-","Mass":"528.0214","Retention Time":"1.427","Score":"52.25","KEGG ID":"C08428","MS1 Composite Spectrum":"(527.0142, 1876.78)(528.017, 1003.31)(529.012, 807.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O12 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(R)-2,3-Dihydroxypropane-1-sulfonate","Annotations":"(R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=57.80, db=57.80, KEGG ID=C19675, METLIN ID=73285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(R)-2,3-Dihydroxypropane-1-sulfonate","Ionization mode":"-","Mass":"216.0304","Retention Time":"0.929","Score":"57.8","KEGG ID":"C19675","MS1 Composite Spectrum":"(215.0232, 7800.63)(216.0244, 1466.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-2-Ethyl-3-hydroxypropionic acid","Annotations":"(S)-2-Ethyl-3-hydroxypropionic acid [ C5 H10 O3, overall=81.48, db=81.48, CAS ID=4374-62-3, METLIN ID=6618, HMP ID=HMDB02321 ]","CAS Number":"4374-62-3","ChEBI ID":"","Compound Name":"(S)-2-Ethyl-3-hydroxypropionic acid","Ionization mode":"-","Mass":"118.063","Retention Time":"1.528","Score":"81.48","KEGG ID":"","MS1 Composite Spectrum":"(117.0558, 14155.81)(118.0613, 1051.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3","Frequency":"1","HMP ID":"HMDB02321","LMP ID":""},{"Metabolite":"(S)-ACPA -0.738","Annotations":"(S)-ACPA [ C8 H10 N2 O5, overall=47.39, db=47.39, KEGG ID=C13673, METLIN ID=69626 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-ACPA -0.738","Ionization mode":"-","Mass":"214.0591","Retention Time":"0.738","Score":"47.39","KEGG ID":"C13673","MS1 Composite Spectrum":"(213.054, 1490.73)(273.0726, 8599.47)(259.0576, 1484.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(S)-beta-Methylindolepyruvate","Annotations":"(S)-beta-Methylindolepyruvate [ C12 H11 N O3, overall=44.06, db=44.06, KEGG ID=C03914, METLIN ID=66077 ]","CAS Number":"","ChEBI ID":"","Compound Name":"(S)-beta-Methylindolepyruvate","Ionization mode":"-","Mass":"263.0777","Retention Time":"1.253","Score":"44.06","KEGG ID":"C03914","MS1 Composite Spectrum":"(525.1472, 1313.09)(262.0712, 1483.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(ѩ15-HEDE","Annotations":"(ѩ15-HEDE [ C20 H36 O3, overall=41.06, db=41.06, CAS ID=77159-57-0, METLIN ID=43398 ]","CAS Number":"77159-57-0","ChEBI ID":"","Compound Name":"(ѩ15-HEDE","Ionization mode":"-","Mass":"324.2651","Retention Time":"1.101","Score":"41.06","KEGG ID":"","MS1 Composite Spectrum":"(693.5284, 938.68)(323.2577, 1176.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H36 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(ѩ-Goniothalesdiol -1.575","Annotations":"(ѩ-Goniothalesdiol [ C14 H18 O5, overall=66.17, db=66.17, CAS ID=204975-45-1, METLIN ID=44860 ]","CAS Number":"204975-45-1","ChEBI ID":"","Compound Name":"(ѩ-Goniothalesdiol -1.575","Ionization mode":"-","Mass":"266.113","Retention Time":"1.575","Score":"66.17","KEGG ID":"","MS1 Composite Spectrum":"(301.0784, 715.86)(265.1061, 4398.66)(266.1078, 695.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"(ѩ-Naringenin","Annotations":"(ѩ-Naringenin [ C15 H13 O5, overall=33.98, db=33.98, CAS ID=67604-48-2, METLIN ID=65507 ]","CAS Number":"67604-48-2","ChEBI ID":"","Compound Name":"(ѩ-Naringenin","Ionization mode":"-","Mass":"274.0813","Retention Time":"1.632","Score":"33.98","KEGG ID":"","MS1 Composite Spectrum":"(273.0737, 2307.86)(319.081, 913.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H13 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"?-Hexalactone","Annotations":"?-Hexalactone [ C6 H10 O2, overall=47.30, db=47.30, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ]","CAS Number":"823-22-3","ChEBI ID":"","Compound Name":"?-Hexalactone","Ionization mode":"-","Mass":"114.0683","Retention Time":"1.38","Score":"47.3","KEGG ID":"","MS1 Composite Spectrum":"(113.0617, 797.45)(159.0665, 5307.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O2","Frequency":"1","HMP ID":"HMDB00453","LMP ID":""},{"Metabolite":"1(3)-glyceryl-PGH2 -3.342","Annotations":"1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=69.18, db=69.18, Lipid ID=LMFA03010190, METLIN ID=36237 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1(3)-glyceryl-PGH2 -3.342","Ionization mode":"-","Mass":"486.282","Retention Time":"3.342","Score":"69.18","KEGG ID":"","MS1 Composite Spectrum":"(485.2748, 2162.55)(486.2774, 760.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O7","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010190"},{"Metabolite":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid","Annotations":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid [ C19 H26 O8, overall=46.60, db=46.60, CAS ID=115075-59-7, KEGG ID=C03033, METLIN ID=61662, HMP ID=HMDB10343 ]","CAS Number":"115075-59-7","ChEBI ID":"","Compound Name":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid","Ionization mode":"-","Mass":"382.1626","Retention Time":"2.487","Score":"46.6","KEGG ID":"C03033","MS1 Composite Spectrum":"(417.1309, 1809.16)(381.1561, 1946.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 O8","Frequency":"1","HMP ID":"HMDB10343","LMP ID":""},{"Metabolite":"1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate","Annotations":"1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate [ C8 H10 O4, overall=75.56, db=75.56, KEGG ID=C06731, METLIN ID=66510 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate","Ionization mode":"-","Mass":"216.0634","Retention Time":"5.125","Score":"75.56","KEGG ID":"C06731","MS1 Composite Spectrum":"(215.0562, 8583.82)(216.061, 1328.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,2-Dihydroxynaphthalene-6-sulfonate","Annotations":"1,2-Dihydroxynaphthalene-6-sulfonate [ C10 H8 O5 S, overall=71.81, db=71.81, KEGG ID=C16196, METLIN ID=71140 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1,2-Dihydroxynaphthalene-6-sulfonate","Ionization mode":"-","Mass":"240.0096","Retention Time":"0.929","Score":"71.81","KEGG ID":"C16196","MS1 Composite Spectrum":"(239.0023, 6708.87)(240.0072, 782.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1,3,5-Trimethoxybenzene -2.024","Annotations":"1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=69.73, db=69.73, CAS ID=621-23-8, METLIN ID=43830 ]","CAS Number":"621-23-8","ChEBI ID":"","Compound Name":"1,3,5-Trimethoxybenzene -2.024","Ionization mode":"-","Mass":"214.0841","Retention Time":"2.024","Score":"69.73","KEGG ID":"","MS1 Composite Spectrum":"(213.0768, 3431.15)(214.0802, 720.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"10,15-Octadecadienoic acid, 9,12,13-trihydroxy-","Annotations":"10,15-Octadecadienoic acid, 9,12,13-trihydroxy- [ C18 H32 O5, overall=73.90, db=73.90, Lipid ID=LMFA01050331, METLIN ID=74690 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10,15-Octadecadienoic acid, 9,12,13-trihydroxy-","Ionization mode":"-","Mass":"328.223","Retention Time":"1.185","Score":"73.9","KEGG ID":"","MS1 Composite Spectrum":"(327.2157, 3917.41)(328.2197, 697.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01050331"},{"Metabolite":"1002.4004@7.095","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1002.4004@7.095","Ionization mode":"-","Mass":"1002.4004","Retention Time":"7.095","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1001.3931, 4181.21)(1002.3969, 2008.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1018.2282@1.009","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1018.2282@1.009","Ionization mode":"-","Mass":"1018.2282","Retention Time":"1.009","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1017.221, 1818.27)(1018.2223, 1320.0)(1019.2193, 970.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"102.929@1.188","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"102.929@1.188","Ionization mode":"-","Mass":"102.929","Retention Time":"1.188","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(101.9217, 26566.9)(102.924, 2605.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1020.2166@5.994","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1020.2166@5.994","Ionization mode":"-","Mass":"1020.2166","Retention Time":"5.994","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1019.2093, 1580.53)(1020.215, 970.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1025.9343@1.432","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1025.9343@1.432","Ionization mode":"-","Mass":"1025.9343","Retention Time":"1.432","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1024.9271, 2855.36)(1025.9298, 876.37)(1026.9231, 1397.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"103.9737@2.159","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"103.9737@2.159","Ionization mode":"-","Mass":"103.9737","Retention Time":"2.159","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(252.9456, 2025.7)(102.9664, 734.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1032.3252@5.677","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1032.3252@5.677","Ionization mode":"-","Mass":"1032.3252","Retention Time":"5.677","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1031.3179, 2668.57)(1032.3181, 605.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1046.2462@1.01","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1046.2462@1.01","Ionization mode":"-","Mass":"1046.2462","Retention Time":"1.01","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1045.2389, 1522.15)(1046.2317, 1098.48)(1047.2202, 741.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1056.9042@2.404","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1056.9042@2.404","Ionization mode":"-","Mass":"1056.9042","Retention Time":"2.404","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1055.8969, 2248.16)(1056.9009, 896.65)(1057.8948, 1058.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"106.9174@2.177","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"106.9174@2.177","Ionization mode":"-","Mass":"106.9174","Retention Time":"2.177","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(258.8327, 1521.42)(105.9106, 793.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1062.179@1.017","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1062.179@1.017","Ionization mode":"-","Mass":"1062.179","Retention Time":"1.017","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1061.1718, 2054.5)(1062.169, 1513.28)(1063.1631, 1621.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1072.8252@5.715","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1072.8252@5.715","Ionization mode":"-","Mass":"1072.8252","Retention Time":"5.715","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1071.8179, 2515.25)(1072.8069, 1289.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1078.0288@2.27","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1078.0288@2.27","Ionization mode":"-","Mass":"1078.0288","Retention Time":"2.27","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1077.0215, 1078.6)(1078.0206, 902.64)(1079.0168, 1105.18)(1080.0162, 175.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1079.529@2.32","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1079.529@2.32","Ionization mode":"-","Mass":"1079.529","Retention Time":"2.32","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1078.5217, 909.72)(1079.5177, 1020.93)(1080.5165, 908.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1080.0225@2.37","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1080.0225@2.37","Ionization mode":"-","Mass":"1080.0225","Retention Time":"2.37","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1079.0153, 1345.03)(1080.0159, 935.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"10-Desacetyltaxuyunnanin C","Annotations":"10-Desacetyltaxuyunnanin C [ C26 H38 O7, overall=74.43, db=74.43, KEGG ID=C15538, METLIN ID=70959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Desacetyltaxuyunnanin C","Ionization mode":"-","Mass":"462.2611","Retention Time":"1.575","Score":"74.43","KEGG ID":"C15538","MS1 Composite Spectrum":"(497.2315, 643.16)(461.2537, 1997.48)(462.2568, 668.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"10-Hydroxydihydrosanguinarine","Annotations":"10-Hydroxydihydrosanguinarine [ C20 H15 N O5, overall=58.03, db=58.03, CAS ID=, KEGG ID=C05247, METLIN ID=64377 ]","CAS Number":"","ChEBI ID":"","Compound Name":"10-Hydroxydihydrosanguinarine","Ionization mode":"-","Mass":"349.0924","Retention Time":"1.581","Score":"58.03","KEGG ID":"C05247","MS1 Composite Spectrum":"(348.0851, 2631.51)(349.0895, 797.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H15 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1100.3119@5.687","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1100.3119@5.687","Ionization mode":"-","Mass":"1100.3119","Retention Time":"5.687","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1099.3047, 2422.62)(1100.3053, 944.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1106.0288@2.279","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1106.0288@2.279","Ionization mode":"-","Mass":"1106.0288","Retention Time":"2.279","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1105.0216, 1213.68)(1106.0172, 637.69)(1107.0148, 764.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1120.4888@5.694","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1120.4888@5.694","Ionization mode":"-","Mass":"1120.4888","Retention Time":"5.694","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1155.459, 2409.25)(1119.4756, 812.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1120.822@5.694","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1120.822@5.694","Ionization mode":"-","Mass":"1120.822","Retention Time":"5.694","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1155.7931, 1807.17)(1119.8092, 1228.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1134.1387@5.695","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1134.1387@5.695","Ionization mode":"-","Mass":"1134.1387","Retention Time":"5.695","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1133.1313, 1773.27)(1134.1328, 659.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1141.5846@5.767","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1141.5846@5.767","Ionization mode":"-","Mass":"1141.5846","Retention Time":"5.767","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1140.5773, 1287.17)(1141.5667, 1171.31)(1142.5804, 1175.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1143.1517@5.707","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1143.1517@5.707","Ionization mode":"-","Mass":"1143.1517","Retention Time":"5.707","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1178.1226, 2104.91)(1142.14, 1024.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1157.5647@5.774","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1157.5647@5.774","Ionization mode":"-","Mass":"1157.5647","Retention Time":"5.774","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1156.5574, 1492.55)(1157.5457, 1034.91)(1158.5564, 1191.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1164.4551@7.549","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1164.4551@7.549","Ionization mode":"-","Mass":"1164.4551","Retention Time":"7.549","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1163.4478, 1841.13)(1164.4541, 1150.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1168.3007@5.694","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1168.3007@5.694","Ionization mode":"-","Mass":"1168.3007","Retention Time":"5.694","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1167.2935, 2669.86)(1168.2957, 769.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"117.93@1.198","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"117.93@1.198","Ionization mode":"-","Mass":"117.93","Retention Time":"1.198","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(116.9227, 19018.42)(117.9208, 5400.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1186.0302@2.309","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1186.0302@2.309","Ionization mode":"-","Mass":"1186.0302","Retention Time":"2.309","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1185.023, 1042.64)(1186.0208, 748.0)(1187.0208, 769.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1189.9208@1.433","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1189.9208@1.433","Ionization mode":"-","Mass":"1189.9208","Retention Time":"1.433","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1188.9136, 2982.58)(1189.9156, 1021.31)(1190.9102, 3980.1)(1191.9127, 1367.71)(1192.9065, 2138.01)(1193.9086, 554.01)(1194.9124, 771.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"119.0093@2.163","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"119.0093@2.163","Ionization mode":"-","Mass":"119.0093","Retention Time":"2.163","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(153.9778, 897.4)(118.0023, 1783.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1190.5258@5.767","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1190.5258@5.767","Ionization mode":"-","Mass":"1190.5258","Retention Time":"5.767","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1225.4958, 676.33)(1189.5178, 872.88)(1190.5188, 910.04)(1191.5464, 1179.68)(1192.5424, 527.49)(1193.5209, 635.08)","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 -1.213","Annotations":"11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one [ C30 H48 O5, overall=44.66, db=44.66, 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 -1.213","Ionization mode":"-","Mass":"488.3487","Retention Time":"1.213","Score":"44.66","KEGG ID":"","MS1 Composite Spectrum":"(487.3417, 2348.52)(547.3614, 730.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O5","Frequency":"1","HMP ID":"","LMP ID":"LMST01031103"},{"Metabolite":"11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one","Annotations":"11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one [ C20 H31 F O3, overall=62.74, db=62.74, CAS ID=53649-13-1, KEGG ID=C15444, METLIN ID=70911 ]","CAS Number":"53649-13-1","ChEBI ID":"","Compound Name":"11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one","Ionization mode":"-","Mass":"338.224","Retention Time":"1.339","Score":"62.74","KEGG ID":"C15444","MS1 Composite Spectrum":"(337.2167, 2409.39)(338.2226, 760.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 F O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"11beta-Hydroxyprogesterone","Annotations":"11beta-Hydroxyprogesterone [ C20 H28 O4, overall=41.09, db=41.09, Lipid ID=LMST02030191, METLIN ID=57879 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11beta-Hydroxyprogesterone","Ionization mode":"-","Mass":"166.0988","Retention Time":"1.12","Score":"41.09","KEGG ID":"","MS1 Composite Spectrum":"(331.19, 1163.89)(165.0917, 829.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST02030191"},{"Metabolite":"11-lauroleic acid -1.174","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=45.69, db=45.69, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid -1.174","Ionization mode":"-","Mass":"198.161","Retention Time":"1.174","Score":"45.69","KEGG ID":"","MS1 Composite Spectrum":"(197.1526, 1032.04)(257.1752, 4019.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"11-lauroleic acid -1.35","Annotations":"11-lauroleic acid [ C12 H22 O2, overall=47.62, db=47.62, Lipid ID=LMFA01030043, METLIN ID=34732 ]","CAS Number":"","ChEBI ID":"","Compound Name":"11-lauroleic acid -1.35","Ionization mode":"-","Mass":"198.1611","Retention Time":"1.35","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(197.1547, 1711.19)(257.1737, 1124.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030043"},{"Metabolite":"1208.7972@5.67","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1208.7972@5.67","Ionization mode":"-","Mass":"1208.7972","Retention Time":"5.67","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1207.79, 2559.86)(1208.7843, 1044.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1222.4958@7.565","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1222.4958@7.565","Ionization mode":"-","Mass":"1222.4958","Retention Time":"7.565","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1221.4886, 1288.06)(1222.4937, 1015.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1223.5421@5.768","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1223.5421@5.768","Ionization mode":"-","Mass":"1223.5421","Retention Time":"5.768","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1258.5122, 1009.91)(1222.5331, 799.91)(1223.5278, 726.98)(1224.539, 617.2)(1225.5594, 527.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1224.7811@5.678","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1224.7811@5.678","Ionization mode":"-","Mass":"1224.7811","Retention Time":"5.678","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1223.7789, 1433.6)(1269.7745, 2010.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1236.287@5.694","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1236.287@5.694","Ionization mode":"-","Mass":"1236.287","Retention Time":"5.694","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1235.2797, 2064.53)(1236.2799, 807.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1247.1113@5.706","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1247.1113@5.706","Ionization mode":"-","Mass":"1247.1113","Retention Time":"5.706","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1246.108, 2174.34)(1292.1014, 1024.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1247.4497@5.688","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1247.4497@5.688","Ionization mode":"-","Mass":"1247.4497","Retention Time":"5.688","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1246.4424, 1463.23)(1247.444, 535.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1255.7728@1.001","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1255.7728@1.001","Ionization mode":"-","Mass":"1255.7728","Retention Time":"1.001","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1254.7655, 2367.05)(1255.7694, 1925.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1264.4819@5.779","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1264.4819@5.779","Ionization mode":"-","Mass":"1264.4819","Retention Time":"5.779","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1263.4747, 846.8)(1264.4767, 717.16)(1265.4832, 814.67)(1266.4801, 576.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1265.305@1.008","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1265.305@1.008","Ionization mode":"-","Mass":"1265.305","Retention Time":"1.008","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1264.2979, 1192.56)(1265.2959, 1565.11)(1266.293, 1504.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1265.4825@5.774","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1265.4825@5.774","Ionization mode":"-","Mass":"1265.4825","Retention Time":"5.774","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1264.475, 826.08)(1265.4836, 839.86)(1266.4934, 863.07)(1310.4813, 827.83)(1311.4683, 810.97)(1312.4642, 568.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1266.3062@1.007","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1266.3062@1.007","Ionization mode":"-","Mass":"1266.3062","Retention Time":"1.007","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1265.299, 1261.4)(1266.2994, 1322.58)(1267.2935, 1153.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1270.1111@5.69","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1270.1111@5.69","Ionization mode":"-","Mass":"1270.1111","Retention Time":"5.69","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1269.1038, 1722.37)(1270.1085, 928.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1273.484@5.771","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1273.484@5.771","Ionization mode":"-","Mass":"1273.484","Retention Time":"5.771","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1272.4767, 1109.68)(1273.467, 799.01)(1274.47, 1030.81)(1275.4802, 726.66)(1276.481, 0.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1275.482@5.767","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1275.482@5.767","Ionization mode":"-","Mass":"1275.482","Retention Time":"5.767","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1274.4738, 1122.05)(1275.487, 811.45)(1276.4954, 761.46)(1334.4978, 782.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1279.4594@5.682","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1279.4594@5.682","Ionization mode":"-","Mass":"1279.4594","Retention Time":"5.682","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1314.4298, 1639.9)(1278.4474, 820.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"128.9519@2.229","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"128.9519@2.229","Ionization mode":"-","Mass":"128.9519","Retention Time":"2.229","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(163.9206, 584.0)(127.9447, 1851.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1292.4366@5.675","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1292.4366@5.675","Ionization mode":"-","Mass":"1292.4366","Retention Time":"5.675","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1291.4338, 2208.85)(1337.4276, 1672.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"12-Hydroxybenzo[a]pyrene","Annotations":"12-Hydroxybenzo[a]pyrene [ C20 H12 O, overall=72.84, db=72.84, CAS ID=56892-33-2, KEGG ID=C14563, METLIN ID=70158 ]","CAS Number":"56892-33-2","ChEBI ID":"","Compound Name":"12-Hydroxybenzo[a]pyrene","Ionization mode":"-","Mass":"268.0887","Retention Time":"1.579","Score":"72.84","KEGG ID":"C14563","MS1 Composite Spectrum":"(267.0815, 2292.19)(268.0824, 620.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H12 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"12-Hydroxydihydrochelirubine","Annotations":"12-Hydroxydihydrochelirubine [ C21 H17 N O6, overall=65.67, db=65.67, CAS ID=131984-77-5, KEGG ID=C05193, METLIN ID=64388 ]","CAS Number":"131984-77-5","ChEBI ID":"","Compound Name":"12-Hydroxydihydrochelirubine","Ionization mode":"-","Mass":"379.1083","Retention Time":"0.75","Score":"65.67","KEGG ID":"C05193","MS1 Composite Spectrum":"(378.101, 4624.25)(379.1039, 890.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"12-Hydroxyergometrine","Annotations":"12-Hydroxyergometrine [ C19 H23 N3 O3, overall=53.56, db=53.56, CAS ID=104418-68-0, METLIN ID=2565 ]","CAS Number":"104418-68-0","ChEBI ID":"","Compound Name":"12-Hydroxyergometrine","Ionization mode":"-","Mass":"387.1785","Retention Time":"0.994","Score":"53.56","KEGG ID":"","MS1 Composite Spectrum":"(386.1712, 1532.67)(387.1733, 858.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N3 O3","Frequency":"1","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=48.01, db=48.01, 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":"324.1973","Retention Time":"0.825","Score":"48.01","KEGG ID":"","MS1 Composite Spectrum":"(323.19, 4315.66)(324.1933, 1165.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060126"},{"Metabolite":"12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid","Annotations":"12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid [ C18 H32 O4, overall=58.41, db=58.41, Lipid ID=LMFA02000013, METLIN ID=74944 ]","CAS Number":"","ChEBI ID":"","Compound Name":"12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid","Ionization mode":"-","Mass":"312.227","Retention Time":"1.167","Score":"58.41","KEGG ID":"","MS1 Composite Spectrum":"(311.2197, 3085.04)(312.2254, 728.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA02000013"},{"Metabolite":"13,14-dihydro-15-keto-tetranor PGF1?","Annotations":"13,14-dihydro-15-keto-tetranor PGF1? [ C16 H28 O5, overall=71.49, db=71.49, CAS ID=24379-94-0, METLIN ID=2294 ]","CAS Number":"24379-94-0","ChEBI ID":"","Compound Name":"13,14-dihydro-15-keto-tetranor PGF1?","Ionization mode":"-","Mass":"360.2135","Retention Time":"1.82","Score":"71.49","KEGG ID":"","MS1 Composite Spectrum":"(359.2062, 2263.24)(360.2093, 578.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1315.7689@5.686","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1315.7689@5.686","Ionization mode":"-","Mass":"1315.7689","Retention Time":"5.686","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1314.7642, 1313.93)(1360.7599, 837.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1318.5369@2.304","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1318.5369@2.304","Ionization mode":"-","Mass":"1318.5369","Retention Time":"2.304","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1317.5295, 992.54)(1318.5364, 798.15)(1319.5256, 1087.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1319.0397@2.198","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1319.0397@2.198","Ionization mode":"-","Mass":"1319.0397","Retention Time":"2.198","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1318.0325, 927.31)(1319.0295, 1125.01)(1320.0284, 855.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"132.0142@2.148","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"132.0142@2.148","Ionization mode":"-","Mass":"132.0142","Retention Time":"2.148","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(131.007, 2615.31)(132.0094, 1049.9)(133.012, 1032.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1320.1102@5.7","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1320.1102@5.7","Ionization mode":"-","Mass":"1320.1102","Retention Time":"5.7","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1319.103, 1264.12)(1320.0972, 789.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1320.5303@2.321","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1320.5303@2.321","Ionization mode":"-","Mass":"1320.5303","Retention Time":"2.321","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1319.523, 1521.05)(1320.5281, 1504.48)(1321.5289, 1307.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1322.0302@2.381","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1322.0302@2.381","Ionization mode":"-","Mass":"1322.0302","Retention Time":"2.381","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1321.023, 1535.04)(1322.0312, 798.67)(1323.024, 803.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1324.4486@5.671","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1324.4486@5.671","Ionization mode":"-","Mass":"1324.4486","Retention Time":"5.671","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1359.4213, 2015.39)(1360.4253, 750.94)(1323.4364, 934.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1328.0339@2.192","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1328.0339@2.192","Ionization mode":"-","Mass":"1328.0339","Retention Time":"2.192","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1327.0325, 845.74)(1328.0302, 876.34)(1387.0435, 727.02)(1373.0305, 1118.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1329.0336@2.305","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1329.0336@2.305","Ionization mode":"-","Mass":"1329.0336","Retention Time":"2.305","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1328.0264, 681.07)(1329.0286, 844.03)(1330.0262, 808.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1329.2427@2.321","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1329.2427@2.321","Ionization mode":"-","Mass":"1329.2427","Retention Time":"2.321","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1328.2354, 807.32)(1329.2344, 900.3)(1330.2302, 653.68)(1331.2449, 650.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"133.9081@2.153","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"133.9081@2.153","Ionization mode":"-","Mass":"133.9081","Retention Time":"2.153","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(132.9006, 5226.71)(178.9072, 1024.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"133.9083@2.461","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"133.9083@2.461","Ionization mode":"-","Mass":"133.9083","Retention Time":"2.461","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(132.901, 5341.08)(133.9067, 658.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"133.9523@2.329","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"133.9523@2.329","Ionization mode":"-","Mass":"133.9523","Retention Time":"2.329","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(132.9456, 757.52)(178.9503, 1791.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1330.0361@2.308","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1330.0361@2.308","Ionization mode":"-","Mass":"1330.0361","Retention Time":"2.308","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1329.0312, 750.36)(1330.0283, 1138.53)(1375.0317, 869.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1333.4688@5.774","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1333.4688@5.774","Ionization mode":"-","Mass":"1333.4688","Retention Time":"5.774","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1332.4617, 926.64)(1333.4617, 583.11)(1334.4749, 547.04)(1392.4705, 1052.71)(1378.4775, 545.19)(1379.448, 884.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1338.2665@5.698","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1338.2665@5.698","Ionization mode":"-","Mass":"1338.2665","Retention Time":"5.698","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1337.2592, 1612.87)(1338.2573, 978.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1341.4635@5.77","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1341.4635@5.77","Ionization mode":"-","Mass":"1341.4635","Retention Time":"5.77","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1340.4563, 1107.55)(1341.4447, 721.78)(1342.4563, 894.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1344.0479@2.178","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1344.0479@2.178","Ionization mode":"-","Mass":"1344.0479","Retention Time":"2.178","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1343.0405, 793.22)(1344.035, 657.34)(1345.0334, 978.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1344.539@2.27","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1344.539@2.27","Ionization mode":"-","Mass":"1344.539","Retention Time":"2.27","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1343.5317, 1020.0)(1344.5314, 1103.76)(1345.5288, 1007.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1347.0386@2.328","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1347.0386@2.328","Ionization mode":"-","Mass":"1347.0386","Retention Time":"2.328","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1346.03, 1230.69)(1392.0385, 812.39)(1393.0266, 893.13)(1394.035, 568.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"135.8882@1.189","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"135.8882@1.189","Ionization mode":"-","Mass":"135.8882","Retention Time":"1.189","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(134.881, 27842.28)(135.8839, 709.17)(136.8801, 8684.41)(137.8826, 366.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"135.8937@1.192","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"135.8937@1.192","Ionization mode":"-","Mass":"135.8937","Retention Time":"1.192","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(134.8864, 29306.69)(135.8887, 1896.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"135.9693@7.244","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"135.9693@7.244","Ionization mode":"-","Mass":"135.9693","Retention Time":"7.244","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(134.9608, 1387.35)(306.9091, 1899.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1351.7808@5.716","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1351.7808@5.716","Ionization mode":"-","Mass":"1351.7808","Retention Time":"5.716","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1386.7513, 1544.1)(1387.7504, 886.54)(1350.7708, 937.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1353.0405@2.243","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1353.0405@2.243","Ionization mode":"-","Mass":"1353.0405","Retention Time":"2.243","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1352.0316, 910.78)(1398.0396, 1003.98)(1399.0369, 1366.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1356.4603@5.768","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1356.4603@5.768","Ionization mode":"-","Mass":"1356.4603","Retention Time":"5.768","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1391.4358, 717.16)(1392.4305, 628.66)(1393.4423, 627.0)(1355.4465, 685.09)(1356.4377, 1003.0)(1357.4348, 1353.86)(1358.4419, 895.14)(1401.4568, 675.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1357.4427@5.774","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1357.4427@5.774","Ionization mode":"-","Mass":"1357.4427","Retention Time":"5.774","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1356.4355, 542.02)(1357.4336, 1032.63)(1358.4478, 715.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"136.9782@0.753","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"136.9782@0.753","Ionization mode":"-","Mass":"136.9782","Retention Time":"0.753","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(135.9709, 9685.94)(136.9749, 590.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"137.8991@1.127","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"137.8991@1.127","Ionization mode":"-","Mass":"137.8991","Retention Time":"1.127","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(136.8918, 14212.13)(137.8925, 2430.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1370.1105@5.691","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1370.1105@5.691","Ionization mode":"-","Mass":"1370.1105","Retention Time":"5.691","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1405.0809, 1786.52)(1369.0996, 957.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1371.0457@2.245","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1371.0457@2.245","Ionization mode":"-","Mass":"1371.0457","Retention Time":"2.245","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1370.0385, 1176.57)(1371.0267, 1251.35)(1372.0298, 1106.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1371.541@2.2","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1371.541@2.2","Ionization mode":"-","Mass":"1371.541","Retention Time":"2.2","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1370.5337, 1019.52)(1371.538, 1226.38)(1372.5352, 1135.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1375.038@2.213","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1375.038@2.213","Ionization mode":"-","Mass":"1375.038","Retention Time":"2.213","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1374.0302, 874.14)(1375.0277, 1065.82)(1420.0382, 759.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1379.5457@2.237","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1379.5457@2.237","Ionization mode":"-","Mass":"1379.5457","Retention Time":"2.237","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1378.5425, 794.01)(1424.5417, 1332.27)(1425.5358, 1462.67)(1426.5385, 1160.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1380.5419@2.179","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1380.5419@2.179","Ionization mode":"-","Mass":"1380.5419","Retention Time":"2.179","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1379.535, 943.29)(1380.5419, 861.66)(1425.5398, 1074.83)(1426.5383, 1048.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1382.5334@2.275","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1382.5334@2.275","Ionization mode":"-","Mass":"1382.5334","Retention Time":"2.275","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1381.5259, 771.3)(1427.5317, 932.21)(1428.5355, 539.6)(1429.5304, 954.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1383.7573@5.688","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1383.7573@5.688","Ionization mode":"-","Mass":"1383.7573","Retention Time":"5.688","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1382.7515, 1232.47)(1428.7509, 995.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1384.8167@2.327","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1384.8167@2.327","Ionization mode":"-","Mass":"1384.8167","Retention Time":"2.327","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1383.8093, 932.0)(1384.79, 900.02)(1385.7883, 1105.47)(1386.7961, 601.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1387.0433@2.219","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1387.0433@2.219","Ionization mode":"-","Mass":"1387.0433","Retention Time":"2.219","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1386.0364, 922.32)(1387.0414, 810.28)(1432.0413, 898.03)(1433.0393, 848.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1388.0977@5.692","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1388.0977@5.692","Ionization mode":"-","Mass":"1388.0977","Retention Time":"5.692","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1387.0905, 1383.19)(1388.0808, 749.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"139.9729@13.424","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"139.9729@13.424","Ionization mode":"-","Mass":"139.9729","Retention Time":"13.424","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(278.9413, 1668.36)(138.9644, 1052.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1392.0668@2.207","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1392.0668@2.207","Ionization mode":"-","Mass":"1392.0668","Retention Time":"2.207","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.0374, 1416.27)(1428.0399, 1119.37)(1429.0385, 1191.93)(1391.0544, 621.94)(1392.0399, 516.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1394.042@2.21","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1394.042@2.21","Ionization mode":"-","Mass":"1394.042","Retention Time":"2.21","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1393.0347, 1012.4)(1394.0399, 602.79)(1395.0372, 593.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1397.0438@2.35","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1397.0438@2.35","Ionization mode":"-","Mass":"1397.0438","Retention Time":"2.35","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1396.0366, 559.34)(1397.0428, 860.27)(1398.0366, 887.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1397.0483@2.198","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1397.0483@2.198","Ionization mode":"-","Mass":"1397.0483","Retention Time":"2.198","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1396.0411, 803.02)(1397.034, 1007.11)(1398.029, 964.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1398.5469@2.188","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1398.5469@2.188","Ionization mode":"-","Mass":"1398.5469","Retention Time":"2.188","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1397.5397, 1190.4)(1398.5385, 938.43)(1399.5345, 1559.12)(1400.5314, 1017.83)(1401.5345, 994.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1399.5428@2.347","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1399.5428@2.347","Ionization mode":"-","Mass":"1399.5428","Retention Time":"2.347","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1398.5355, 921.34)(1399.5323, 943.53)(1400.5306, 1584.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1400.5414@2.218","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1400.5414@2.218","Ionization mode":"-","Mass":"1400.5414","Retention Time":"2.218","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1399.534, 1634.65)(1400.5316, 1004.67)(1401.5331, 896.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1405.753@5.676","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1405.753@5.676","Ionization mode":"-","Mass":"1405.753","Retention Time":"5.676","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1404.7458, 4359.6)(1405.7454, 1370.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1406.4211@5.685","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1406.4211@5.685","Ionization mode":"-","Mass":"1406.4211","Retention Time":"5.685","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1405.4138, 1762.2)(1406.3905, 713.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"141.887@2.117","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"141.887@2.117","Ionization mode":"-","Mass":"141.887","Retention Time":"2.117","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(176.8568, 2488.89)(140.8792, 1168.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1410.7943@2.32","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1410.7943@2.32","Ionization mode":"-","Mass":"1410.7943","Retention Time":"2.32","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1409.787, 977.1)(1410.7863, 1182.35)(1411.7836, 1295.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1410.8059@2.169","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1410.8059@2.169","Ionization mode":"-","Mass":"1410.8059","Retention Time":"2.169","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1409.7986, 758.09)(1410.7896, 896.46)(1411.7849, 979.97)(1412.7935, 830.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1411.0485@2.163","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1411.0485@2.163","Ionization mode":"-","Mass":"1411.0485","Retention Time":"2.163","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1410.0413, 515.23)(1411.0413, 687.42)(1412.0432, 925.59)(1413.0371, 568.97)(1414.0377, 1022.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1411.7917@2.257","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1411.7917@2.257","Ionization mode":"-","Mass":"1411.7917","Retention Time":"2.257","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1410.7844, 868.71)(1411.7854, 1082.82)(1412.7963, 1081.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1414.2881@2.325","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1414.2881@2.325","Ionization mode":"-","Mass":"1414.2881","Retention Time":"2.325","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1413.2808, 1849.66)(1414.2725, 1249.2)(1415.2646, 1310.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1414.7972@2.355","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1414.7972@2.355","Ionization mode":"-","Mass":"1414.7972","Retention Time":"2.355","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1413.7899, 1218.38)(1414.79, 1144.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1415.4331@5.693","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1415.4331@5.693","Ionization mode":"-","Mass":"1415.4331","Retention Time":"5.693","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1450.4038, 1558.64)(1414.4214, 910.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1415.8469@2.369","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1415.8469@2.369","Ionization mode":"-","Mass":"1415.8469","Retention Time":"2.369","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1414.8397, 964.43)(1415.842, 1035.98)(1416.8486, 1169.49)(1417.8538, 693.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1416.2828@2.324","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1416.2828@2.324","Ionization mode":"-","Mass":"1416.2828","Retention Time":"2.324","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1415.2755, 1052.61)(1416.2693, 819.98)(1417.243, 828.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1417.2643@2.333","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1417.2643@2.333","Ionization mode":"-","Mass":"1417.2643","Retention Time":"2.333","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1416.2571, 939.6)(1417.241, 1066.28)(1418.2167, 731.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1419.7523@1.127","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1419.7523@1.127","Ionization mode":"-","Mass":"1419.7523","Retention Time":"1.127","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1418.745, 1558.49)(1419.7511, 755.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"142.9433@1.248","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"142.9433@1.248","Ionization mode":"-","Mass":"142.9433","Retention Time":"1.248","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(141.9357, 2475.65)(201.9572, 9050.27)(202.9562, 2171.2)(203.9446, 2210.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1425.0446@2.206","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1425.0446@2.206","Ionization mode":"-","Mass":"1425.0446","Retention Time":"2.206","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1424.0393, 1231.38)(1425.0352, 1022.61)(1426.0363, 1274.12)(1470.0365, 768.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1425.5437@2.313","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1425.5437@2.313","Ionization mode":"-","Mass":"1425.5437","Retention Time":"2.313","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1424.5365, 885.76)(1425.533, 1400.72)(1426.535, 1231.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1426.0458@2.171","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.0458@2.171","Ionization mode":"-","Mass":"1426.0458","Retention Time":"2.171","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.0386, 883.58)(1426.0425, 1415.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1426.2893@2.386","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.2893@2.386","Ionization mode":"-","Mass":"1426.2893","Retention Time":"2.386","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.282, 858.22)(1426.2836, 1110.34)(1427.2635, 746.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1426.2931@2.199","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.2931@2.199","Ionization mode":"-","Mass":"1426.2931","Retention Time":"2.199","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.2859, 531.93)(1426.2592, 1004.06)(1427.2799, 869.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1426.5428@2.252","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1426.5428@2.252","Ionization mode":"-","Mass":"1426.5428","Retention Time":"2.252","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1425.5356, 1392.76)(1426.5295, 1222.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1427.0438@2.261","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1427.0438@2.261","Ionization mode":"-","Mass":"1427.0438","Retention Time":"2.261","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1426.0366, 1658.57)(1427.0343, 1582.91)(1428.0398, 751.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1428.0417@2.173","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1428.0417@2.173","Ionization mode":"-","Mass":"1428.0417","Retention Time":"2.173","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.0345, 1228.15)(1428.0374, 913.34)(1429.0343, 1037.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1428.5411@2.253","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1428.5411@2.253","Ionization mode":"-","Mass":"1428.5411","Retention Time":"2.253","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1427.5339, 1170.92)(1428.5334, 649.39)(1429.5405, 592.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1429.0388@2.381","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1429.0388@2.381","Ionization mode":"-","Mass":"1429.0388","Retention Time":"2.381","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1428.0315, 1318.95)(1429.031, 1435.01)(1430.039, 989.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1432.6813@1.013","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1432.6813@1.013","Ionization mode":"-","Mass":"1432.6813","Retention Time":"1.013","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1431.6741, 2044.17)(1432.6776, 1678.98)(1433.6833, 1465.15)(1434.6836, 552.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1433.4198@5.686","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1433.4198@5.686","Ionization mode":"-","Mass":"1433.4198","Retention Time":"5.686","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1432.4125, 2012.67)(1433.4199, 628.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1439.746@5.678","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1439.746@5.678","Ionization mode":"-","Mass":"1439.746","Retention Time":"5.678","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1438.7386, 2016.54)(1439.7415, 835.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1451.7401@5.683","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1451.7401@5.683","Ionization mode":"-","Mass":"1451.7401","Retention Time":"5.683","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1450.7362, 1517.92)(1496.7318, 1011.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1460.712@1.105","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1460.712@1.105","Ionization mode":"-","Mass":"1460.712","Retention Time":"1.105","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1459.7047, 1299.94)(1460.7087, 1161.19)(1461.7054, 944.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1461.0897@5.696","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1461.0897@5.696","Ionization mode":"-","Mass":"1461.0897","Retention Time":"5.696","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1496.0607, 1372.02)(1460.0758, 760.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"147.9308@6.937","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"147.9308@6.937","Ionization mode":"-","Mass":"147.9308","Retention Time":"6.937","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(340.86, 1202.14)(146.9233, 963.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1473.7418@5.672","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1473.7418@5.672","Ionization mode":"-","Mass":"1473.7418","Retention Time":"5.672","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1472.7346, 3908.29)(1473.7358, 1395.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1477.4069@5.778","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1477.4069@5.778","Ionization mode":"-","Mass":"1477.4069","Retention Time":"5.778","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1476.3995, 652.25)(1477.4128, 630.18)(1478.4, 559.03)(1479.3766, 539.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1480.7474@5.7","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1480.7474@5.7","Ionization mode":"-","Mass":"1480.7474","Retention Time":"5.7","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1479.7401, 1325.02)(1480.7368, 1264.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1487.7596@5.707","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1487.7596@5.707","Ionization mode":"-","Mass":"1487.7596","Retention Time":"5.707","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1522.7308, 1994.97)(1523.7273, 1225.38)(1486.747, 943.81)(1487.739, 772.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1519.7325@5.705","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1519.7325@5.705","Ionization mode":"-","Mass":"1519.7325","Retention Time":"5.705","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1518.7252, 1449.94)(1519.7087, 866.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1522.7362@1.01","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1522.7362@1.01","Ionization mode":"-","Mass":"1522.7362","Retention Time":"1.01","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1521.7289, 1593.93)(1522.73, 1407.98)(1523.7334, 996.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1528.743@5.675","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1528.743@5.675","Ionization mode":"-","Mass":"1528.743","Retention Time":"5.675","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1563.7162, 1611.1)(1564.7122, 600.65)(1565.7301, 587.27)(1527.731, 1218.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1542.0586@5.706","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1542.0586@5.706","Ionization mode":"-","Mass":"1542.0586","Retention Time":"5.706","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1541.0529, 1525.22)(1587.052, 682.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"155.9528@1.846","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"155.9528@1.846","Ionization mode":"-","Mass":"155.9528","Retention Time":"1.846","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(154.9456, 3212.82)(155.9486, 810.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"156.873@2.523","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"156.873@2.523","Ionization mode":"-","Mass":"156.873","Retention Time":"2.523","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(155.8657, 10031.83)(156.866, 1703.49)(157.863, 1525.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1569.3956@5.695","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1569.3956@5.695","Ionization mode":"-","Mass":"1569.3956","Retention Time":"5.695","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1568.3884, 1486.12)(1569.3833, 1135.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"158.0038@1.114","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"158.0038@1.114","Ionization mode":"-","Mass":"158.0038","Retention Time":"1.114","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(156.9966, 3315.8)(158.0076, 1124.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"159.8524@2.348","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"159.8524@2.348","Ionization mode":"-","Mass":"159.8524","Retention Time":"2.348","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(158.8451, 3921.26)(159.8515, 391.04)(160.8422, 3509.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"15-HETE-G -1.35","Annotations":"15-HETE-G [ C23 H38 O5, overall=61.37, db=61.37, Lipid ID=LMGL01010030, METLIN ID=75561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-HETE-G -1.35","Ionization mode":"-","Mass":"440.2787","Retention Time":"1.35","Score":"61.37","KEGG ID":"","MS1 Composite Spectrum":"(439.2714, 2515.8)(440.2749, 1011.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O5","Frequency":"1","HMP ID":"","LMP ID":"LMGL01010030"},{"Metabolite":"15-HETE-G -1.408","Annotations":"15-HETE-G [ C23 H38 O5, overall=59.47, db=59.47, Lipid ID=LMGL01010030, METLIN ID=75561 ]","CAS Number":"","ChEBI ID":"","Compound Name":"15-HETE-G -1.408","Ionization mode":"-","Mass":"440.2768","Retention Time":"1.408","Score":"59.47","KEGG ID":"","MS1 Composite Spectrum":"(439.2695, 2116.19)(440.272, 945.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H38 O5","Frequency":"1","HMP ID":"","LMP ID":"LMGL01010030"},{"Metabolite":"1609.7174@5.676","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1609.7174@5.676","Ionization mode":"-","Mass":"1609.7174","Retention Time":"5.676","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1608.7101, 2884.13)(1609.712, 959.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1619.3981@5.688","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1619.3981@5.688","Ionization mode":"-","Mass":"1619.3981","Retention Time":"5.688","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1654.3691, 1614.33)(1618.3864, 890.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1642.0564@5.707","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1642.0564@5.707","Ionization mode":"-","Mass":"1642.0564","Retention Time":"5.707","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1677.0269, 1572.02)(1641.047, 966.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1643.7104@5.697","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1643.7104@5.697","Ionization mode":"-","Mass":"1643.7104","Retention Time":"5.697","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1642.7031, 1660.36)(1643.705, 764.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1655.3733@5.691","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1655.3733@5.691","Ionization mode":"-","Mass":"1655.3733","Retention Time":"5.691","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1654.3661, 1351.21)(1655.3668, 739.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1664.7155@5.704","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"1664.7155@5.704","Ionization mode":"-","Mass":"1664.7155","Retention Time":"5.704","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(1663.7083, 1413.4)(1664.7019, 912.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"16-Feruloyloxypalmitate","Annotations":"16-Feruloyloxypalmitate [ C26 H40 O6, overall=58.40, db=58.40, KEGG ID=C18217, METLIN ID=72077 ]","CAS Number":"","ChEBI ID":"","Compound Name":"16-Feruloyloxypalmitate","Ionization mode":"-","Mass":"448.2814","Retention Time":"1.47","Score":"58.4","KEGG ID":"C18217","MS1 Composite Spectrum":"(447.2734, 807.14)(507.2955, 1870.09)(508.2987, 1040.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H40 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"177.8448@2.362","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"177.8448@2.362","Ionization mode":"-","Mass":"177.8448","Retention Time":"2.362","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(176.8375, 3938.75)(177.8493, 1369.5)(178.8343, 1063.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"177.8646@2.446","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"177.8646@2.446","Ionization mode":"-","Mass":"177.8646","Retention Time":"2.446","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(176.8573, 1510.93)(177.8589, 318.42)(178.8588, 690.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.502","Annotations":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=67.44, db=67.44, KEGG ID=C15090, METLIN ID=70583 ]","CAS Number":"","ChEBI ID":"","Compound Name":"17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.502","Ionization mode":"-","Mass":"340.2069","Retention Time":"2.502","Score":"67.44","KEGG ID":"C15090","MS1 Composite Spectrum":"(339.1997, 30319.34)(340.2029, 7499.75)(341.2006, 2670.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -1.257","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=46.10, db=46.10, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -1.257","Ionization mode":"-","Mass":"514.2789","Retention Time":"1.257","Score":"46.1","KEGG ID":"C03033","MS1 Composite Spectrum":"(513.2716, 1727.87)(514.2749, 730.12)(515.2683, 1898.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-hydroxyandrostane-3-glucuronide -2.176","Annotations":"17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=68.42, db=68.42, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ]","CAS Number":"65535-18-4","ChEBI ID":"","Compound Name":"17-hydroxyandrostane-3-glucuronide -2.176","Ionization mode":"-","Mass":"468.272","Retention Time":"2.176","Score":"68.42","KEGG ID":"C03033","MS1 Composite Spectrum":"(467.2648, 2172.81)(468.2688, 828.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O8","Frequency":"1","HMP ID":"HMDB10359","LMP ID":""},{"Metabolite":"17-trifluoromethylphenyl trinor PGF2? methyl ester","Annotations":"17-trifluoromethylphenyl trinor PGF2? methyl ester [ C25 H33 F3 O5, overall=77.84, db=77.84, CAS ID=195503-20-9, METLIN ID=64694 ]","CAS Number":"195503-20-9","ChEBI ID":"","Compound Name":"17-trifluoromethylphenyl trinor PGF2? methyl ester","Ionization mode":"-","Mass":"470.2289","Retention Time":"1.182","Score":"77.84","KEGG ID":"","MS1 Composite Spectrum":"(469.2216, 3790.33)(470.2262, 1063.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H33 F3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"180.8916@7.642","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"180.8916@7.642","Ionization mode":"-","Mass":"180.8916","Retention Time":"7.642","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(179.8843, 3764.75)(180.8838, 658.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"183.8737@2.365","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"183.8737@2.365","Ionization mode":"-","Mass":"183.8737","Retention Time":"2.365","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(182.8668, 1725.08)(228.8713, 838.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"18-Oxocortisol","Annotations":"18-Oxocortisol [ C21 H28 O6, overall=49.58, db=49.58, Lipid ID=LMST02030194, METLIN ID=57882 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-Oxocortisol","Ionization mode":"-","Mass":"376.1902","Retention Time":"1.118","Score":"49.58","KEGG ID":"","MS1 Composite Spectrum":"(375.183, 1796.09)(376.1874, 816.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST02030194"},{"Metabolite":"18-oxo-Resolvin E1 -1.349","Annotations":"18-oxo-Resolvin E1 [ C20 H28 O5, overall=64.37, db=64.37, Lipid ID=LMFA03070044, METLIN ID=75044 ]","CAS Number":"","ChEBI ID":"","Compound Name":"18-oxo-Resolvin E1 -1.349","Ionization mode":"-","Mass":"348.193","Retention Time":"1.349","Score":"64.37","KEGG ID":"","MS1 Composite Spectrum":"(347.1857, 1702.1)(348.1887, 600.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03070044"},{"Metabolite":"192.824@2.09","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"192.824@2.09","Ionization mode":"-","Mass":"192.824","Retention Time":"2.09","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(191.8167, 9304.02)(192.8166, 1550.84)(193.8138, 24928.28)(194.8142, 1225.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"192.824@2.159","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"192.824@2.159","Ionization mode":"-","Mass":"192.824","Retention Time":"2.159","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(191.8167, 7174.46)(192.8166, 1456.08)(193.814, 21492.63)(194.8144, 980.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"192.8242@2.349","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"192.8242@2.349","Ionization mode":"-","Mass":"192.8242","Retention Time":"2.349","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(191.8169, 9203.02)(192.8172, 1621.96)(193.8139, 22248.03)(194.8136, 1979.12)(195.8109, 8523.51)(196.8109, 1479.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"195.9134@0.917","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"195.9134@0.917","Ionization mode":"-","Mass":"195.9134","Retention Time":"0.917","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(194.9061, 2309.64)(195.9064, 530.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"196.8182@2.395","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"196.8182@2.395","Ionization mode":"-","Mass":"196.8182","Retention Time":"2.395","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(195.8109, 10464.35)(196.8111, 2435.54)(197.8079, 5439.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"197.9118@6.648","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"197.9118@6.648","Ionization mode":"-","Mass":"197.9118","Retention Time":"6.648","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(196.9045, 3414.83)(197.9064, 965.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"197.9727@3.097","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"197.9727@3.097","Ionization mode":"-","Mass":"197.9727","Retention Time":"3.097","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(196.9654, 2999.07)(197.9597, 1007.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"199.0823@5.955","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"199.0823@5.955","Ionization mode":"-","Mass":"199.0823","Retention Time":"5.955","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(198.075, 2282.89)(199.0708, 746.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate","Annotations":"19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate [ C19 H28 O6 S, overall=70.76, db=70.76, CAS ID=, METLIN ID=4096 ]","CAS Number":"","ChEBI ID":"","Compound Name":"19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate","Ionization mode":"-","Mass":"444.1817","Retention Time":"0.945","Score":"70.76","KEGG ID":"","MS1 Composite Spectrum":"(443.1744, 3805.98)(444.1788, 752.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1'-Acetoxyeugenol acetate -1.572","Annotations":"1'-Acetoxyeugenol acetate [ C14 H16 O5, overall=36.46, db=36.46, CAS ID=53890-24-7, KEGG ID=C10427, METLIN ID=68319 ]","CAS Number":"53890-24-7","ChEBI ID":"","Compound Name":"1'-Acetoxyeugenol acetate -1.572","Ionization mode":"-","Mass":"264.0983","Retention Time":"1.572","Score":"36.46","KEGG ID":"C10427","MS1 Composite Spectrum":"(263.0907, 2070.59)(309.0974, 787.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Caffeoyl-beta-D-glucose","Annotations":"1-Caffeoyl-beta-D-glucose [ C15 H18 O9, overall=78.02, db=78.02, CAS ID=14364-08-0, KEGG ID=C10433, METLIN ID=68323 ]","CAS Number":"14364-08-0","ChEBI ID":"","Compound Name":"1-Caffeoyl-beta-D-glucose","Ionization mode":"-","Mass":"342.0946","Retention Time":"1.498","Score":"78.02","KEGG ID":"C10433","MS1 Composite Spectrum":"(341.0873, 6445.45)(342.0904, 1386.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Caffeoyl-beta-D-glucose -1.53","Annotations":"1-Caffeoyl-beta-D-glucose [ C15 H18 O9, overall=81.86, db=81.86, CAS ID=14364-08-0, KEGG ID=C10433, METLIN ID=68323 ]","CAS Number":"14364-08-0","ChEBI ID":"","Compound Name":"1-Caffeoyl-beta-D-glucose -1.53","Ionization mode":"-","Mass":"342.0943","Retention Time":"1.53","Score":"81.86","KEGG ID":"C10433","MS1 Composite Spectrum":"(341.087, 6716.15)(342.0906, 1226.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate","Annotations":"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate [ C7 H17 N4 O7 P, overall=52.28, db=52.28, KEGG ID=C04812, METLIN ID=66261 ]","CAS Number":"","ChEBI ID":"","Compound Name":"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate","Ionization mode":"-","Mass":"360.1054","Retention Time":"6.054","Score":"52.28","KEGG ID":"C04812","MS1 Composite Spectrum":"(359.0981, 2374.9)(360.0974, 922.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 N4 O7 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1H-Imidazole-4-methanol","Annotations":"1H-Imidazole-4-methanol [ C4 H6 N2 O, overall=41.70, db=41.70, CAS ID=822-55-9, KEGG ID=C05562, METLIN ID=66321 ]","CAS Number":"822-55-9","ChEBI ID":"","Compound Name":"1H-Imidazole-4-methanol","Ionization mode":"-","Mass":"98.0472","Retention Time":"5.682","Score":"41.7","KEGG ID":"C05562","MS1 Composite Spectrum":"(241.0933, 1532.75)(97.0396, 1144.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI)","Annotations":"1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI) [ C19 H21 N O S, overall=57.53, db=57.53, CAS ID=42046-35-5, METLIN ID=2432 ]","CAS Number":"42046-35-5","ChEBI ID":"","Compound Name":"1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI)","Ionization mode":"-","Mass":"311.1365","Retention Time":"1.477","Score":"57.53","KEGG ID":"","MS1 Composite Spectrum":"(310.1292, 1669.7)(311.1244, 513.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile","Annotations":"2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile [ C20 H13 Cl N2, overall=37.42, db=37.42, CAS ID=94546-56-2, KEGG ID=C14893, METLIN ID=70396 ]","CAS Number":"94546-56-2","ChEBI ID":"","Compound Name":"2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile","Ionization mode":"-","Mass":"316.0789","Retention Time":"2.145","Score":"37.42","KEGG ID":"C14893","MS1 Composite Spectrum":"(351.0487, 1207.24)(315.0713, 1283.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H13 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(beta-D-Glucosyl)-sn-glycerol","Annotations":"2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=46.31, db=46.31, KEGG ID=C11546, METLIN ID=69092 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(beta-D-Glucosyl)-sn-glycerol","Ionization mode":"-","Mass":"254.0992","Retention Time":"4.326","Score":"46.31","KEGG ID":"C11546","MS1 Composite Spectrum":"(253.0912, 2040.92)(299.0978, 2617.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(beta-D-Glucosyl)-sn-glycerol -3.586","Annotations":"2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=40.37, db=40.37, KEGG ID=C11546, METLIN ID=69092 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(beta-D-Glucosyl)-sn-glycerol -3.586","Ionization mode":"-","Mass":"254.1","Retention Time":"3.586","Score":"40.37","KEGG ID":"C11546","MS1 Composite Spectrum":"(289.0705, 1451.38)(253.0915, 1927.84)(299.0978, 1039.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.904","Annotations":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=55.62, db=55.62, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ]","CAS Number":"12/8/4329","ChEBI ID":"","Compound Name":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.904","Ionization mode":"-","Mass":"317.9547","Retention Time":"5.904","Score":"55.62","KEGG ID":"C14714","MS1 Composite Spectrum":"(316.9475, 5247.1)(317.9505, 600.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 Cl4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -6.016","Annotations":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=50.41, db=50.41, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ]","CAS Number":"12/8/4329","ChEBI ID":"","Compound Name":"2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -6.016","Ionization mode":"-","Mass":"317.9549","Retention Time":"6.016","Score":"50.41","KEGG ID":"C14714","MS1 Composite Spectrum":"(316.9477, 5370.99)(317.9525, 671.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H10 Cl4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(N-morpholino)ethanesulfonic acid -3.325","Annotations":"2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=63.53, db=63.53, CAS ID=4432-31-9, METLIN ID=44696 ]","CAS Number":"4432-31-9","ChEBI ID":"","Compound Name":"2-(N-morpholino)ethanesulfonic acid -3.325","Ionization mode":"-","Mass":"241.0623","Retention Time":"3.325","Score":"63.53","KEGG ID":"","MS1 Composite Spectrum":"(240.055, 2992.78)(241.0588, 545.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile","Annotations":"2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile [ C16 H12 Cl N O, overall=48.15, db=48.15, KEGG ID=C14936, METLIN ID=70438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile","Ionization mode":"-","Mass":"269.0588","Retention Time":"2.251","Score":"48.15","KEGG ID":"C14936","MS1 Composite Spectrum":"(268.0515, 2735.64)(269.065, 960.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 Cl N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3',4,4',5'-Pentachlorobiphenyl","Annotations":"2,3',4,4',5'-Pentachlorobiphenyl [ C12 H5 Cl5, overall=54.79, db=54.79, CAS ID=65510-44-3, KEGG ID=C18119, METLIN ID=72046 ]","CAS Number":"65510-44-3","ChEBI ID":"","Compound Name":"2,3',4,4',5'-Pentachlorobiphenyl","Ionization mode":"-","Mass":"369.8913","Retention Time":"1.6","Score":"54.79","KEGG ID":"C18119","MS1 Composite Spectrum":"(368.8841, 3291.5)(369.8853, 622.36)(370.8805, 1244.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H5 Cl5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2',3',5'-triacetyl-5-Azacytidine -3.229","Annotations":"2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=42.97, db=42.97, CAS ID=10302-78-0, METLIN ID=64819 ]","CAS Number":"10302-78-0","ChEBI ID":"","Compound Name":"2',3',5'-triacetyl-5-Azacytidine -3.229","Ionization mode":"-","Mass":"370.1145","Retention Time":"3.229","Score":"42.97","KEGG ID":"","MS1 Composite Spectrum":"(369.1073, 5683.13)(370.1171, 312.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-di-0-hexanoyl-alpha-glucopyranose","Annotations":"2,3-di-0-hexanoyl-alpha-glucopyranose [ C18 H32 O8, overall=71.08, db=71.08, Lipid ID=LMSL05000001, METLIN ID=53893 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-di-0-hexanoyl-alpha-glucopyranose","Ionization mode":"-","Mass":"376.2097","Retention Time":"2.151","Score":"71.08","KEGG ID":"","MS1 Composite Spectrum":"(375.2024, 4093.17)(376.2049, 1176.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O8","Frequency":"1","HMP ID":"","LMP ID":"LMSL05000001"},{"Metabolite":"2,3-Dihydroxy-6,7-Dichloroquinoxaline","Annotations":"2,3-Dihydroxy-6,7-Dichloroquinoxaline [ C8 H4 Cl2 N2 O2, overall=47.18, db=47.18, CAS ID=25983-13-5, METLIN ID=43902 ]","CAS Number":"25983-13-5","ChEBI ID":"","Compound Name":"2,3-Dihydroxy-6,7-Dichloroquinoxaline","Ionization mode":"-","Mass":"229.9652","Retention Time":"5.779","Score":"47.18","KEGG ID":"","MS1 Composite Spectrum":"(264.9347, 3011.13)(228.9562, 735.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 Cl2 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,3-Dihydroxy-6,7-Dichloroquinoxaline -13.421","Annotations":"2,3-Dihydroxy-6,7-Dichloroquinoxaline [ C8 H4 Cl2 N2 O2, overall=56.11, db=56.11, CAS ID=25983-13-5, METLIN ID=43902 ]","CAS Number":"25983-13-5","ChEBI ID":"","Compound Name":"2,3-Dihydroxy-6,7-Dichloroquinoxaline -13.421","Ionization mode":"-","Mass":"229.9675","Retention Time":"13.421","Score":"56.11","KEGG ID":"","MS1 Composite Spectrum":"(228.9602, 4844.03)(229.9609, 1178.08)(230.9565, 2432.01)(231.9559, 774.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 Cl2 N2 O2","Frequency":"1","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=51.35, db=51.35, METLIN ID=58112, HMP ID=HMDB02277 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2,3-Dinor-6-keto-prostaglandin F1 a","Ionization mode":"-","Mass":"342.2077","Retention Time":"2.402","Score":"51.35","KEGG ID":"","MS1 Composite Spectrum":"(341.2005, 3765.72)(342.2016, 968.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H30 O6","Frequency":"1","HMP ID":"HMDB02277","LMP ID":""},{"Metabolite":"2,4-Diamino-6,7-dimethoxyquinazoline","Annotations":"2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=78.82, db=78.82, 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":"220.095","Retention Time":"5.686","Score":"78.82","KEGG ID":"","MS1 Composite Spectrum":"(219.0891, 1909.68)(279.1086, 11041.34)(280.1109, 1682.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2,4-DP -2.835","Annotations":"2,4-DP [ C9 H8 Cl2 O3, overall=49.24, db=49.24, CAS ID=120-36-5, KEGG ID=C11020, METLIN ID=68777 ]","CAS Number":"120-36-5","ChEBI ID":"","Compound Name":"2,4-DP -2.835","Ionization mode":"-","Mass":"279.9883","Retention Time":"2.835","Score":"49.24","KEGG ID":"C11020","MS1 Composite Spectrum":"(278.9811, 10488.82)(279.9831, 2053.66)(280.9805, 1069.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 Cl2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2',5'-Dichloro-2-biphenylol -0.928","Annotations":"2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=55.25, db=55.25, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ]","CAS Number":"53905-30-9","ChEBI ID":"","Compound Name":"2',5'-Dichloro-2-biphenylol -0.928","Ionization mode":"-","Mass":"237.9942","Retention Time":"0.928","Score":"55.25","KEGG ID":"C14736","MS1 Composite Spectrum":"(236.9869, 6163.49)(237.9906, 991.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 Cl2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2',5'-Dichloro-2-biphenylol -2.301","Annotations":"2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=47.53, db=47.53, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ]","CAS Number":"53905-30-9","ChEBI ID":"","Compound Name":"2',5'-Dichloro-2-biphenylol -2.301","Ionization mode":"-","Mass":"237.9946","Retention Time":"2.301","Score":"47.53","KEGG ID":"C14736","MS1 Composite Spectrum":"(236.9878, 1313.16)(282.9923, 1143.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 Cl2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -1.29","Annotations":"2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=60.99, db=60.99, METLIN ID=42877 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -1.29","Ionization mode":"-","Mass":"424.2816","Retention Time":"1.29","Score":"60.99","KEGG ID":"","MS1 Composite Spectrum":"(423.2743, 2239.11)(424.2775, 969.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"200.8126@2.169","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"200.8126@2.169","Ionization mode":"-","Mass":"200.8126","Retention Time":"2.169","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(199.8053, 4660.2)(200.8007, 514.68)(201.8026, 1174.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"200.8216@1.028","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"200.8216@1.028","Ionization mode":"-","Mass":"200.8216","Retention Time":"1.028","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(199.8143, 4077.01)(200.8161, 717.87)(201.8121, 1366.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"200.8885@0.771","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"200.8885@0.771","Ionization mode":"-","Mass":"200.8885","Retention Time":"0.771","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(199.8813, 36809.68)(200.8745, 9319.6)(201.8756, 3252.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"201.8662@0.969","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"201.8662@0.969","Ionization mode":"-","Mass":"201.8662","Retention Time":"0.969","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(200.8589, 7081.63)(201.8592, 1618.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"201.8662@1.383","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"201.8662@1.383","Ionization mode":"-","Mass":"201.8662","Retention Time":"1.383","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(200.8589, 6005.97)(201.8591, 1632.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"201.8663@1.788","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"201.8663@1.788","Ionization mode":"-","Mass":"201.8663","Retention Time":"1.788","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(200.859, 2536.48)(201.8583, 1053.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"201.8663@1.99","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"201.8663@1.99","Ionization mode":"-","Mass":"201.8663","Retention Time":"1.99","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(200.859, 4723.99)(201.8591, 1177.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"201.8664@1.757","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"201.8664@1.757","Ionization mode":"-","Mass":"201.8664","Retention Time":"1.757","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(200.8592, 2717.83)(201.8589, 1107.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"202-791","Annotations":"202-791 [ C17 H18 N4 O5, overall=57.87, db=57.87, CAS ID=101342-80-7, KEGG ID=C13762, METLIN ID=69691 ]","CAS Number":"101342-80-7","ChEBI ID":"","Compound Name":"202-791","Ionization mode":"-","Mass":"358.1291","Retention Time":"3.106","Score":"57.87","KEGG ID":"C13762","MS1 Composite Spectrum":"(357.1219, 3343.03)(358.1257, 1115.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"203.9365@5.681","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"203.9365@5.681","Ionization mode":"-","Mass":"203.9365","Retention Time":"5.681","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(202.9293, 2959.82)(203.9316, 790.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"208.8433@2.093","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"208.8433@2.093","Ionization mode":"-","Mass":"208.8433","Retention Time":"2.093","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(207.8366, 2514.2)(267.8542, 694.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"217.9522@0.915","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"217.9522@0.915","Ionization mode":"-","Mass":"217.9522","Retention Time":"0.915","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(216.9449, 2519.09)(217.9504, 1013.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"21-Hydroxydydrogesterone glucoronide","Annotations":"21-Hydroxydydrogesterone glucoronide [ C27 H36 O9, overall=77.09, db=77.09, CAS ID=, METLIN ID=2517 ]","CAS Number":"","ChEBI ID":"","Compound Name":"21-Hydroxydydrogesterone glucoronide","Ionization mode":"-","Mass":"504.236","Retention Time":"1.221","Score":"77.09","KEGG ID":"","MS1 Composite Spectrum":"(503.2287, 2564.98)(504.2325, 822.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol","Annotations":"22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol [ C27 H44 O4, overall=62.89, db=62.89, Lipid ID=LMST03020297, METLIN ID=42232 ]","CAS Number":"","ChEBI ID":"","Compound Name":"22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol","Ionization mode":"-","Mass":"478.3287","Retention Time":"1.168","Score":"62.89","KEGG ID":"","MS1 Composite Spectrum":"(477.3214, 2415.22)(478.326, 1109.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O4","Frequency":"1","HMP ID":"","LMP ID":"LMST03020297"},{"Metabolite":"220.8531@2.148","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"220.8531@2.148","Ionization mode":"-","Mass":"220.8531","Retention Time":"2.148","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(255.8224, 9997.03)(256.829, 619.73)(219.8459, 3933.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"222.9356@2.004","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"222.9356@2.004","Ionization mode":"-","Mass":"222.9356","Retention Time":"2.004","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(221.9283, 3220.16)(222.9244, 1298.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"224.9074@2.447","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"224.9074@2.447","Ionization mode":"-","Mass":"224.9074","Retention Time":"2.447","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(223.9001, 3481.37)(224.9003, 828.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"225.0158@2.149","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"225.0158@2.149","Ionization mode":"-","Mass":"225.0158","Retention Time":"2.149","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(224.0085, 1325.29)(225.0045, 756.26)(226.0052, 1699.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"226.0829@1.101","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"226.0829@1.101","Ionization mode":"-","Mass":"226.0829","Retention Time":"1.101","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(225.0756, 1742.16)(226.0772, 838.38)(227.0709, 1855.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"235.8271@0.971","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"235.8271@0.971","Ionization mode":"-","Mass":"235.8271","Retention Time":"0.971","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(234.8199, 3997.72)(235.8209, 534.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"235.8271@1.347","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"235.8271@1.347","Ionization mode":"-","Mass":"235.8271","Retention Time":"1.347","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(234.8198, 3849.43)(235.8198, 497.18)(236.8181, 1570.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"235.8273@2.573","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"235.8273@2.573","Ionization mode":"-","Mass":"235.8273","Retention Time":"2.573","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(234.82, 5061.07)(235.8211, 598.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"235.996@0.919","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"235.996@0.919","Ionization mode":"-","Mass":"235.996","Retention Time":"0.919","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(234.9888, 1754.93)(235.993, 534.05)(236.987, 1785.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"239.9203@7.666","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"239.9203@7.666","Ionization mode":"-","Mass":"239.9203","Retention Time":"7.666","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(238.913, 7185.42)(239.9126, 1844.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol -1.181","Annotations":"24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol [ C27 H42 F2 O3, overall=68.52, db=68.52, 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 -1.181","Ionization mode":"-","Mass":"452.3101","Retention Time":"1.181","Score":"68.52","KEGG ID":"","MS1 Composite Spectrum":"(451.3028, 2186.27)(452.3047, 855.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 F2 O3","Frequency":"1","HMP ID":"","LMP ID":"LMST03020145"},{"Metabolite":"24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3","Annotations":"24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3 [ C29 H46 F2 O2, overall=62.73, db=62.73, Lipid ID=LMST03020676, METLIN ID=42602 ]","CAS Number":"","ChEBI ID":"","Compound Name":"24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3","Ionization mode":"-","Mass":"524.3666","Retention Time":"1.196","Score":"62.73","KEGG ID":"","MS1 Composite Spectrum":"(523.3593, 2758.2)(524.3624, 892.57)(525.3728, 1197.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 F2 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST03020676"},{"Metabolite":"240.1143@1.717","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"240.1143@1.717","Ionization mode":"-","Mass":"240.1143","Retention Time":"1.717","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(239.107, 2542.7)(240.1005, 857.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"242.8683@0.77","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"242.8683@0.77","Ionization mode":"-","Mass":"242.8683","Retention Time":"0.77","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(241.861, 2367.18)(242.8579, 1050.17)(243.8598, 1262.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"249.9292@0.87","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"249.9292@0.87","Ionization mode":"-","Mass":"249.9292","Retention Time":"0.87","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(248.9219, 4529.77)(249.9248, 1271.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"256.8174@1.19","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"256.8174@1.19","Ionization mode":"-","Mass":"256.8174","Retention Time":"1.19","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(255.8101, 7497.05)(256.8137, 751.96)(257.8082, 3773.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"256.8296@1.125","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"256.8296@1.125","Ionization mode":"-","Mass":"256.8296","Retention Time":"1.125","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(255.8223, 4755.93)(256.8233, 765.38)(257.8193, 6400.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"256.8296@1.569","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"256.8296@1.569","Ionization mode":"-","Mass":"256.8296","Retention Time":"1.569","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(255.8223, 8241.14)(256.8263, 870.53)(257.8191, 7293.86)(258.821, 610.57)(259.8164, 2653.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"257.9921@1.674","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"257.9921@1.674","Ionization mode":"-","Mass":"257.9921","Retention Time":"1.674","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(256.9848, 2206.34)(257.9771, 1221.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"258.8149@1.189","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"258.8149@1.189","Ionization mode":"-","Mass":"258.8149","Retention Time":"1.189","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(257.8076, 7553.21)(258.8099, 855.3)(259.8057, 1444.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"258.8265@1.567","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"258.8265@1.567","Ionization mode":"-","Mass":"258.8265","Retention Time":"1.567","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(257.8193, 8425.96)(258.8201, 773.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"258.8266@2.386","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"258.8266@2.386","Ionization mode":"-","Mass":"258.8266","Retention Time":"2.386","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(257.8193, 7718.44)(258.8325, 605.9)(259.8165, 4009.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"263.9836@5.691","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"263.9836@5.691","Ionization mode":"-","Mass":"263.9836","Retention Time":"5.691","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(262.9763, 1916.72)(263.9731, 638.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"264.86@2.112","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"264.86@2.112","Ionization mode":"-","Mass":"264.86","Retention Time":"2.112","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(263.8527, 4062.05)(264.8547, 1372.24)(265.8514, 2932.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"26-Hydroxybrassinolide -1.552","Annotations":"26-Hydroxybrassinolide [ C28 H48 O7, overall=67.18, db=67.18, KEGG ID=C19874, METLIN ID=73406 ]","CAS Number":"","ChEBI ID":"","Compound Name":"26-Hydroxybrassinolide -1.552","Ionization mode":"-","Mass":"496.3387","Retention Time":"1.552","Score":"67.18","KEGG ID":"C19874","MS1 Composite Spectrum":"(495.3314, 1389.17)(496.3337, 608.02)(497.34, 930.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"270.9479@1.249","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"270.9479@1.249","Ionization mode":"-","Mass":"270.9479","Retention Time":"1.249","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(269.9406, 3491.16)(270.9486, 1170.49)(271.9387, 1636.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"275.9651@7.227","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"275.9651@7.227","Ionization mode":"-","Mass":"275.9651","Retention Time":"7.227","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(274.9578, 2597.23)(275.9574, 878.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"278.8354@7.652","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"278.8354@7.652","Ionization mode":"-","Mass":"278.8354","Retention Time":"7.652","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(277.8281, 2063.22)(278.8273, 1030.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"279.9456@2.162","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"279.9456@2.162","Ionization mode":"-","Mass":"279.9456","Retention Time":"2.162","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(278.9383, 1858.61)(279.9413, 862.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"281.9459@13.319","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"281.9459@13.319","Ionization mode":"-","Mass":"281.9459","Retention Time":"13.319","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(280.9386, 2083.7)(281.9386, 748.73)(282.9406, 858.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"287.9766@2.139","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"287.9766@2.139","Ionization mode":"-","Mass":"287.9766","Retention Time":"2.139","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(286.9693, 2286.99)(287.9828, 999.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"292.9388@1.211","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"292.9388@1.211","Ionization mode":"-","Mass":"292.9388","Retention Time":"1.211","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(291.9316, 1881.92)(292.9252, 1135.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"293.9328@1.214","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"293.9328@1.214","Ionization mode":"-","Mass":"293.9328","Retention Time":"1.214","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(292.9255, 2859.67)(293.9273, 888.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"295.8388@7.707","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"295.8388@7.707","Ionization mode":"-","Mass":"295.8388","Retention Time":"7.707","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(294.8315, 2838.84)(295.8314, 1082.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"296.9371@1.017","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"296.9371@1.017","Ionization mode":"-","Mass":"296.9371","Retention Time":"1.017","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(295.9299, 3323.38)(296.9317, 1132.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-1,2-bis(p-chlorophenyl)ethanol -0.976","Annotations":"2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=44.40, db=44.40, KEGG ID=C15427, METLIN ID=70896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-1,2-bis(p-chlorophenyl)ethanol -0.976","Ionization mode":"-","Mass":"281.0352","Retention Time":"0.976","Score":"44.4","KEGG ID":"C15427","MS1 Composite Spectrum":"(280.0279, 3751.63)(281.0327, 942.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H13 Cl2 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine -1.727","Annotations":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine [ C13 H12 N4, overall=60.02, db=60.02, CAS ID=105650-23-5, KEGG ID=C16038, METLIN ID=71126 ]","CAS Number":"105650-23-5","ChEBI ID":"","Compound Name":"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine -1.727","Ionization mode":"-","Mass":"284.1275","Retention Time":"1.727","Score":"60.02","KEGG ID":"C16038","MS1 Composite Spectrum":"(283.1202, 2356.08)(284.1221, 880.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Amino-2-deoxyisochorismate -1.108","Annotations":"2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=47.61, db=47.61, KEGG ID=C18054, METLIN ID=72009 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Amino-2-deoxyisochorismate -1.108","Ionization mode":"-","Mass":"225.0631","Retention Time":"1.108","Score":"47.61","KEGG ID":"C18054","MS1 Composite Spectrum":"(224.0564, 1611.14)(485.0936, 787.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-amino-4'-hydroxy-Propiophenone -1.113","Annotations":"2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=47.57, db=47.57, CAS ID=18259-42-2, METLIN ID=2018 ]","CAS Number":"18259-42-2","ChEBI ID":"","Compound Name":"2-amino-4'-hydroxy-Propiophenone -1.113","Ionization mode":"-","Mass":"165.0787","Retention Time":"1.113","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(164.0718, 2497.13)(224.0908, 777.94)(210.0772, 727.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Benzothiazolesulfonamide","Annotations":"2-Benzothiazolesulfonamide [ C7 H6 N2 O2 S2, overall=47.58, db=47.58, CAS ID=433-17-0, KEGG ID=C14181, METLIN ID=69856 ]","CAS Number":"433-17-0","ChEBI ID":"","Compound Name":"2-Benzothiazolesulfonamide","Ionization mode":"-","Mass":"213.9871","Retention Time":"0.911","Score":"47.58","KEGG ID":"C14181","MS1 Composite Spectrum":"(426.9672, 1232.43)(212.9797, 2170.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-bromopalmitaldehyde","Annotations":"2-bromopalmitaldehyde [ C16 H31 Br O, overall=41.13, db=41.13, Lipid ID=LMFA06000115, METLIN ID=46412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-bromopalmitaldehyde","Ionization mode":"-","Mass":"318.1579","Retention Time":"2.418","Score":"41.13","KEGG ID":"","MS1 Composite Spectrum":"(353.1292, 893.79)(317.15, 1672.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H31 Br O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000115"},{"Metabolite":"2-Chloro-1,1,2-trifluoroethyl ethyl ether","Annotations":"2-Chloro-1,1,2-trifluoroethyl ethyl ether [ C4 H6 Cl F3 O, overall=49.95, db=49.95, CAS ID=310-71-4, KEGG ID=C14700, METLIN ID=70272 ]","CAS Number":"310-71-4","ChEBI ID":"","Compound Name":"2-Chloro-1,1,2-trifluoroethyl ethyl ether","Ionization mode":"-","Mass":"208.0101","Retention Time":"1.312","Score":"49.95","KEGG ID":"C14700","MS1 Composite Spectrum":"(207.0028, 3604.65)(208.015, 699.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 Cl F3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Chloro-1,4-naphthoquinone","Annotations":"2-Chloro-1,4-naphthoquinone [ C10 H5 Cl O2, overall=43.11, db=43.11, 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":"145.9924","Retention Time":"1.198","Score":"43.11","KEGG ID":"C03753","MS1 Composite Spectrum":"(144.9844, 3023.17)(190.9915, 4257.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H5 Cl O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Chloro-1,4-naphthoquinone -1.19","Annotations":"2-Chloro-1,4-naphthoquinone [ C10 H5 Cl O2, overall=22.91, db=22.91, 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 -1.19","Ionization mode":"-","Mass":"145.9879","Retention Time":"1.19","Score":"22.91","KEGG ID":"C03753","MS1 Composite Spectrum":"(144.9791, 4610.15)(190.9879, 5650.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H5 Cl O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Chloro-3-oxoadipate","Annotations":"2-Chloro-3-oxoadipate [ C6 H7 Cl O5, overall=48.09, db=48.09, KEGG ID=C12836, METLIN ID=69493 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Chloro-3-oxoadipate","Ionization mode":"-","Mass":"240.0035","Retention Time":"1.202","Score":"48.09","KEGG ID":"C12836","MS1 Composite Spectrum":"(238.9962, 4916.73)(240.007, 621.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 Cl O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate -2.861","Annotations":"2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=47.46, db=47.46, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-C-Methyl-D-erythritol 4-phosphate -2.861","Ionization mode":"-","Mass":"216.0401","Retention Time":"2.861","Score":"47.46","KEGG ID":"C11434","MS1 Composite Spectrum":"(215.0328, 31312.95)(261.0388, 1199.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H13 O7 P","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=73.22, db=73.22, KEGG ID=C12067, METLIN ID=69286 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Deoxy-2-dimethylamino-alpha-D-Glucose","Ionization mode":"-","Mass":"207.111","Retention Time":"1.612","Score":"73.22","KEGG ID":"C12067","MS1 Composite Spectrum":"(206.1038, 10500.13)(207.1044, 1497.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate","Annotations":"2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate [ C10 H17 N3 O11 P2, overall=26.36, db=26.36, CAS ID=, KEGG ID=C11038, METLIN ID=63415 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate","Ionization mode":"-","Mass":"417.0305","Retention Time":"2.777","Score":"26.36","KEGG ID":"C11038","MS1 Composite Spectrum":"(416.0234, 980.48)(462.0287, 1723.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O11 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"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=47.59, db=47.59, 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":"252.0637","Retention Time":"1.237","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(251.0562, 1141.15)(311.0783, 809.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- -2.161","Annotations":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- [ C12 H12 O6, overall=39.38, db=39.38, 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- -2.161","Ionization mode":"-","Mass":"252.0634","Retention Time":"2.161","Score":"39.38","KEGG ID":"","MS1 Composite Spectrum":"(251.0561, 2326.36)(252.0638, 1087.03)(253.0516, 1448.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide","Annotations":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide [ C18 H20 O12, overall=45.86, db=45.86, CAS ID=, METLIN ID=1211 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide","Ionization mode":"-","Mass":"488.1188","Retention Time":"1.049","Score":"45.86","KEGG ID":"","MS1 Composite Spectrum":"(487.1115, 1953.66)(488.1111, 984.31)(489.1017, 778.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone -2.381","Annotations":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=46.71, db=46.71, Lipid ID=LMPK12111611, METLIN ID=50029 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone -2.381","Ionization mode":"-","Mass":"388.1156","Retention Time":"2.381","Score":"46.71","KEGG ID":"","MS1 Composite Spectrum":"(423.0858, 1611.33)(387.1075, 1400.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111611"},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.54","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=48.91, db=48.91, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.54","Ionization mode":"-","Mass":"228.0636","Retention Time":"1.54","Score":"48.91","KEGG ID":"C06581","MS1 Composite Spectrum":"(227.0563, 2796.35)(228.0543, 752.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.201","Annotations":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=60.09, db=60.09, KEGG ID=C06581, METLIN ID=66438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.201","Ionization mode":"-","Mass":"288.0845","Retention Time":"4.201","Score":"60.09","KEGG ID":"C06581","MS1 Composite Spectrum":"(287.0772, 3244.17)(288.0813, 1055.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-hydroxy-4- (methylthio) butyric acid","Annotations":"2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=43.64, db=43.64, 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":"196.0405","Retention Time":"2.731","Score":"43.64","KEGG ID":"","MS1 Composite Spectrum":"(195.0333, 3306.46)(196.0311, 922.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-hydroxy-4- (methylthio) butyric acid -2.397","Annotations":"2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=59.23, db=59.23, CAS ID=4857-44-7, METLIN ID=44706 ]","CAS Number":"4857-44-7","ChEBI ID":"","Compound Name":"2-hydroxy-4- (methylthio) butyric acid -2.397","Ionization mode":"-","Mass":"196.0418","Retention Time":"2.397","Score":"59.23","KEGG ID":"","MS1 Composite Spectrum":"(195.0345, 3210.63)(196.0295, 1121.88)(197.0339, 1904.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Hydroxyisophthalic acid","Annotations":"2-Hydroxyisophthalic acid [ C8 H6 O5, overall=50.19, db=50.19, CAS ID=606-19-9, KEGG ID=C14097, METLIN ID=69792 ]","CAS Number":"606-19-9","ChEBI ID":"","Compound Name":"2-Hydroxyisophthalic acid","Ionization mode":"-","Mass":"182.0222","Retention Time":"0.843","Score":"50.19","KEGG ID":"C14097","MS1 Composite Spectrum":"(181.0149, 2603.26)(182.0104, 601.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-methyl-dodecanedioic acid","Annotations":"2-methyl-dodecanedioic acid [ C13 H24 O4, overall=60.05, db=60.05, Lipid ID=LMFA01170010, METLIN ID=74902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-dodecanedioic acid","Ionization mode":"-","Mass":"244.1672","Retention Time":"1.18","Score":"60.05","KEGG ID":"","MS1 Composite Spectrum":"(243.1599, 2691.77)(244.1648, 807.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170010"},{"Metabolite":"2-methyl-dodecanedioic acid -1.712","Annotations":"2-methyl-dodecanedioic acid [ C13 H24 O4, overall=46.65, db=46.65, Lipid ID=LMFA01170010, METLIN ID=74902 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methyl-dodecanedioic acid -1.712","Ionization mode":"-","Mass":"244.1673","Retention Time":"1.712","Score":"46.65","KEGG ID":"","MS1 Composite Spectrum":"(243.1597, 1736.0)(289.1659, 1279.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170010"},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid","Annotations":"2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=86.82, db=86.82, Lipid ID=LMFA01170047, METLIN ID=74922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylene-4-oxo-pentanedioic acid","Ionization mode":"-","Mass":"158.0216","Retention Time":"6.068","Score":"86.82","KEGG ID":"","MS1 Composite Spectrum":"(157.0144, 13908.99)(158.0174, 1054.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170047"},{"Metabolite":"2-methylene-4-oxo-pentanedioic acid -2.064","Annotations":"2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=44.31, db=44.31, Lipid ID=LMFA01170047, METLIN ID=74922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-methylene-4-oxo-pentanedioic acid -2.064","Ionization mode":"-","Mass":"158.0226","Retention Time":"2.064","Score":"44.31","KEGG ID":"","MS1 Composite Spectrum":"(157.0159, 1375.95)(203.0205, 3008.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170047"},{"Metabolite":"2-Naphthalenesulfonic acid -1.341","Annotations":"2-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=56.69, db=56.69, CAS ID=120-18-3, KEGG ID=C16202, METLIN ID=71144 ]","CAS Number":"120-18-3","ChEBI ID":"","Compound Name":"2-Naphthalenesulfonic acid -1.341","Ionization mode":"-","Mass":"208.0199","Retention Time":"1.341","Score":"56.69","KEGG ID":"C16202","MS1 Composite Spectrum":"(207.0126, 2513.64)(208.0171, 801.73)(209.0125, 1909.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-O-a-L-Fucopyranosyl-galactose","Annotations":"2-O-a-L-Fucopyranosyl-galactose [ C12 H22 O10, overall=92.52, db=92.52, CAS ID=24656-24-4, METLIN ID=58476, HMP ID=HMDB06590 ]","CAS Number":"24656-24-4","ChEBI ID":"","Compound Name":"2-O-a-L-Fucopyranosyl-galactose","Ionization mode":"-","Mass":"326.1211","Retention Time":"5.683","Score":"92.52","KEGG ID":"","MS1 Composite Spectrum":"(325.1138, 15451.85)(326.1176, 2597.18)(327.1244, 783.01)(385.1347, 1855.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O10","Frequency":"1","HMP ID":"HMDB06590","LMP ID":""},{"Metabolite":"2-O-Caffeoylglucarate","Annotations":"2-O-Caffeoylglucarate [ C15 H16 O11, overall=40.15, db=40.15, KEGG ID=C03062, METLIN ID=65895 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-O-Caffeoylglucarate","Ionization mode":"-","Mass":"372.0725","Retention Time":"1.03","Score":"40.15","KEGG ID":"C03062","MS1 Composite Spectrum":"(371.0652, 2740.5)(372.0658, 1139.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-Oxo-4-hydroxy-5-aminovalerate","Annotations":"2-Oxo-4-hydroxy-5-aminovalerate [ C5 H9 N O4, overall=63.44, db=63.44, CAS ID=, KEGG ID=C05941, METLIN ID=63484 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-Oxo-4-hydroxy-5-aminovalerate","Ionization mode":"-","Mass":"147.053","Retention Time":"7.335","Score":"63.44","KEGG ID":"C05941","MS1 Composite Spectrum":"(146.0457, 5038.27)(147.0501, 836.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"2-oxo-dodecanoic acid","Annotations":"2-oxo-dodecanoic acid [ C12 H22 O3, overall=39.42, db=39.42, METLIN ID=35780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"2-oxo-dodecanoic acid","Ionization mode":"-","Mass":"214.1563","Retention Time":"1.113","Score":"39.42","KEGG ID":"","MS1 Composite Spectrum":"(213.1492, 1138.28)(463.2818, 1173.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(1-Carboxyvinyloxy)anthranilate -2.329","Annotations":"3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=58.61, db=58.61, KEGG ID=C19686, METLIN ID=73296 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-(1-Carboxyvinyloxy)anthranilate -2.329","Ionization mode":"-","Mass":"223.0458","Retention Time":"2.329","Score":"58.61","KEGG ID":"C19686","MS1 Composite Spectrum":"(258.0135, 1195.67)(222.0403, 2582.49)(223.0441, 924.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-(Hydrohydroxyphosphoryl)pyruvate","Annotations":"3-(Hydrohydroxyphosphoryl)pyruvate [ C3 H5 O5 P, overall=16.72, db=16.72, CAS ID=144705-32-8, KEGG ID=C06368, METLIN ID=63597 ]","CAS Number":"144705-32-8","ChEBI ID":"","Compound Name":"3-(Hydrohydroxyphosphoryl)pyruvate","Ionization mode":"-","Mass":"151.9897","Retention Time":"13.384","Score":"16.72","KEGG ID":"C06368","MS1 Composite Spectrum":"(150.9831, 2863.06)(196.9856, 914.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H5 O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,4,2',4',alpha-Pentahydroxychalcone","Annotations":"3,4,2',4',alpha-Pentahydroxychalcone [ C15 H12 O6, overall=61.86, db=61.86, Lipid ID=LMPK12120367, METLIN ID=52170 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,4,2',4',alpha-Pentahydroxychalcone","Ionization mode":"-","Mass":"288.0629","Retention Time":"2.615","Score":"61.86","KEGG ID":"","MS1 Composite Spectrum":"(287.0556, 2472.44)(288.0563, 836.02)(289.0623, 891.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120367"},{"Metabolite":"3,4',5-Trihydroxystilbene -1.107","Annotations":"3,4',5-Trihydroxystilbene [ C14 H12 O3, overall=62.53, db=62.53, CAS ID=501-36-0, KEGG ID=C03582, METLIN ID=6979, HMP ID=HMDB03747 ]","CAS Number":"501-36-0","ChEBI ID":"","Compound Name":"3,4',5-Trihydroxystilbene -1.107","Ionization mode":"-","Mass":"228.0784","Retention Time":"1.107","Score":"62.53","KEGG ID":"C03582","MS1 Composite Spectrum":"(227.071, 2226.5)(228.0723, 566.24)(287.0932, 586.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 O3","Frequency":"1","HMP ID":"HMDB03747","LMP ID":""},{"Metabolite":"3,5,7,8-Tetramethoxyflavone","Annotations":"3,5,7,8-Tetramethoxyflavone [ C19 H18 O6, overall=63.88, db=63.88, Lipid ID=LMPK12113098, METLIN ID=51510 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,5,7,8-Tetramethoxyflavone","Ionization mode":"-","Mass":"342.1104","Retention Time":"2.648","Score":"63.88","KEGG ID":"","MS1 Composite Spectrum":"(341.1031, 2985.56)(342.1049, 998.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113098"},{"Metabolite":"3,6-Dideoxy-L-galactose","Annotations":"3,6-Dideoxy-L-galactose [ C6 H12 O4, overall=47.58, db=47.58, KEGG ID=C03348, METLIN ID=65959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-Dideoxy-L-galactose","Ionization mode":"-","Mass":"148.0734","Retention Time":"1.794","Score":"47.58","KEGG ID":"C03348","MS1 Composite Spectrum":"(355.1604, 998.52)(147.0662, 2067.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3,6-dioxo-decanoic acid -2.341","Annotations":"3,6-dioxo-decanoic acid [ C10 H16 O4, overall=36.47, db=36.47, Lipid ID=LMFA01060079, METLIN ID=74717 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,6-dioxo-decanoic acid -2.341","Ionization mode":"-","Mass":"130.0631","Retention Time":"2.341","Score":"36.47","KEGG ID":"","MS1 Composite Spectrum":"(259.1171, 1206.42)(129.0563, 1188.6)(175.0621, 576.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060079"},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate -1.381","Annotations":"3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=47.35, db=47.35, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7-Dimethyl-2E,6-octadienyl acetate -1.381","Ionization mode":"-","Mass":"242.1516","Retention Time":"1.381","Score":"47.35","KEGG ID":"C09861","MS1 Composite Spectrum":"(483.2978, 791.6)(241.1443, 4739.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000237"},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate -1.434","Annotations":"3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=75.20, db=75.20, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7-Dimethyl-2E,6-octadienyl acetate -1.434","Ionization mode":"-","Mass":"242.1515","Retention Time":"1.434","Score":"75.2","KEGG ID":"C09861","MS1 Composite Spectrum":"(241.1442, 4820.12)(242.1479, 1047.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000237"},{"Metabolite":"3,7-Dimethyl-2E,6-octadienyl acetate -1.689","Annotations":"3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=46.23, db=46.23, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3,7-Dimethyl-2E,6-octadienyl acetate -1.689","Ionization mode":"-","Mass":"242.1515","Retention Time":"1.689","Score":"46.23","KEGG ID":"C09861","MS1 Composite Spectrum":"(483.2976, 866.37)(241.144, 3245.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000237"},{"Metabolite":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.362","Annotations":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=34.62, db=34.62, KEGG ID=C11637, METLIN ID=42805 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.362","Ionization mode":"-","Mass":"390.2754","Retention Time":"1.362","Score":"34.62","KEGG ID":"C11637","MS1 Composite Spectrum":"(389.2691, 1495.39)(449.2885, 1691.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.438","Annotations":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=67.87, db=67.87, METLIN ID=42653 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.438","Ionization mode":"-","Mass":"392.2916","Retention Time":"1.438","Score":"67.87","KEGG ID":"","MS1 Composite Spectrum":"(391.2849, 3069.78)(392.2878, 1154.79)(437.2891, 1577.71)(438.292, 734.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid -1.381","Annotations":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid [ C24 H38 O6, overall=33.74, db=33.74, METLIN ID=42845 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid -1.381","Ionization mode":"-","Mass":"422.2644","Retention Time":"1.381","Score":"33.74","KEGG ID":"","MS1 Composite Spectrum":"(421.257, 1678.28)(467.2628, 872.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H38 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid -1.845","Annotations":"3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=57.55, db=57.55, METLIN ID=42698 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid -1.845","Ionization mode":"-","Mass":"454.2918","Retention Time":"1.845","Score":"57.55","KEGG ID":"","MS1 Composite Spectrum":"(453.2846, 2447.48)(454.2879, 1191.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"300.9156@2.002","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"300.9156@2.002","Ionization mode":"-","Mass":"300.9156","Retention Time":"2.002","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(299.9083, 3738.04)(300.9087, 933.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"302.7763@1.025","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"302.7763@1.025","Ionization mode":"-","Mass":"302.7763","Retention Time":"1.025","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(301.769, 6031.21)(302.7691, 993.01)(303.7666, 4095.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"302.8358@2.121","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"302.8358@2.121","Ionization mode":"-","Mass":"302.8358","Retention Time":"2.121","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(301.8285, 1953.7)(302.841, 839.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"303.9362@2.359","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"303.9362@2.359","Ionization mode":"-","Mass":"303.9362","Retention Time":"2.359","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(302.929, 1635.78)(303.9323, 704.26)(304.9292, 557.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"305.9465@13.401","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"305.9465@13.401","Ionization mode":"-","Mass":"305.9465","Retention Time":"13.401","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(304.9392, 2578.32)(305.9414, 1300.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"305.9466@13.349","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"305.9466@13.349","Ionization mode":"-","Mass":"305.9466","Retention Time":"13.349","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(304.9393, 1966.8)(305.9385, 1232.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"310.9607@3.436","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"310.9607@3.436","Ionization mode":"-","Mass":"310.9607","Retention Time":"3.436","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(309.9534, 2457.97)(310.9555, 1170.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"312.9761@2.398","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"312.9761@2.398","Ionization mode":"-","Mass":"312.9761","Retention Time":"2.398","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(311.9688, 1226.78)(312.9654, 554.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"316.8404@4.138","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"316.8404@4.138","Ionization mode":"-","Mass":"316.8404","Retention Time":"4.138","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(315.8331, 3271.79)(316.8332, 764.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"317.9161@0.918","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"317.9161@0.918","Ionization mode":"-","Mass":"317.9161","Retention Time":"0.918","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(316.9089, 3011.67)(317.9059, 873.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"323.9487@7.372","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"323.9487@7.372","Ionization mode":"-","Mass":"323.9487","Retention Time":"7.372","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(322.9414, 2001.66)(323.9425, 777.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"330.161@2.162","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"330.161@2.162","Ionization mode":"-","Mass":"330.161","Retention Time":"2.162","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(329.1537, 1763.1)(330.1598, 901.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"334.0142@2.313","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"334.0142@2.313","Ionization mode":"-","Mass":"334.0142","Retention Time":"2.313","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(333.0069, 1713.56)(334.0052, 896.18)(334.993, 1244.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"334.9336@1.212","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"334.9336@1.212","Ionization mode":"-","Mass":"334.9336","Retention Time":"1.212","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(333.9263, 1673.78)(334.9177, 592.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"338.8035@7.751","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"338.8035@7.751","Ionization mode":"-","Mass":"338.8035","Retention Time":"7.751","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(337.7962, 1608.55)(338.7968, 574.18)(339.7967, 1435.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"351.8679@6.532","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"351.8679@6.532","Ionization mode":"-","Mass":"351.8679","Retention Time":"6.532","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(350.8606, 3973.84)(351.8623, 876.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"367.9467@1.258","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"367.9467@1.258","Ionization mode":"-","Mass":"367.9467","Retention Time":"1.258","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(366.9394, 2274.51)(367.941, 1369.44)(368.934, 1420.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"368.9574@1.7","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"368.9574@1.7","Ionization mode":"-","Mass":"368.9574","Retention Time":"1.7","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(367.9501, 2089.02)(368.9607, 1026.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"374.9253@1.633","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"374.9253@1.633","Ionization mode":"-","Mass":"374.9253","Retention Time":"1.633","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(373.918, 2910.66)(374.922, 1140.12)(375.9169, 2798.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"387.9465@7.23","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"387.9465@7.23","Ionization mode":"-","Mass":"387.9465","Retention Time":"7.23","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(386.9392, 1688.33)(387.9404, 1036.31)(388.9377, 1218.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"391.8667@1.186","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"391.8667@1.186","Ionization mode":"-","Mass":"391.8667","Retention Time":"1.186","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(390.8595, 7938.81)(391.8597, 1251.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"391.9276@7.198","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"391.9276@7.198","Ionization mode":"-","Mass":"391.9276","Retention Time":"7.198","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(390.9203, 2225.8)(391.9219, 1203.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"393.2359@1.308","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"393.2359@1.308","Ionization mode":"-","Mass":"393.2359","Retention Time":"1.308","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(392.2287, 2266.92)(393.2276, 1058.82)(394.2309, 895.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"395.8747@7.648","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"395.8747@7.648","Ionization mode":"-","Mass":"395.8747","Retention Time":"7.648","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(394.8674, 2011.59)(395.8655, 591.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate","Annotations":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=66.37, db=66.37, KEGG ID=C15272, METLIN ID=70748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate","Ionization mode":"-","Mass":"418.2722","Retention Time":"1.35","Score":"66.37","KEGG ID":"C15272","MS1 Composite Spectrum":"(417.2649, 3300.57)(418.2674, 1323.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.443","Annotations":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=78.13, db=78.13, KEGG ID=C15272, METLIN ID=70748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.443","Ionization mode":"-","Mass":"418.2714","Retention Time":"1.443","Score":"78.13","KEGG ID":"C15272","MS1 Composite Spectrum":"(417.2649, 2622.06)(418.2675, 821.85)(463.266, 955.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.495","Annotations":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=57.49, db=57.49, KEGG ID=C15272, METLIN ID=70748 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.495","Ionization mode":"-","Mass":"464.2763","Retention Time":"1.495","Score":"57.49","KEGG ID":"C15272","MS1 Composite Spectrum":"(463.269, 1731.0)(464.273, 1001.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide -2.2","Annotations":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=55.19, db=55.19, Lipid ID=LMST05010001, METLIN ID=84920 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide -2.2","Ionization mode":"-","Mass":"466.2568","Retention Time":"2.2","Score":"55.19","KEGG ID":"","MS1 Composite Spectrum":"(501.2265, 3249.58)(502.2275, 943.39)(503.2368, 1360.3)(465.2485, 1178.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H38 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST05010001"},{"Metabolite":"3-Amino-4,7-dihydroxy-8-chlorocoumarin","Annotations":"3-Amino-4,7-dihydroxy-8-chlorocoumarin [ C9 H6 Cl N O4, overall=50.26, db=50.26, CAS ID=, KEGG ID=C12469, METLIN ID=64590 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Amino-4,7-dihydroxy-8-chlorocoumarin","Ionization mode":"-","Mass":"273.0055","Retention Time":"1.41","Score":"50.26","KEGG ID":"C12469","MS1 Composite Spectrum":"(271.9982, 2710.47)(273.0016, 918.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H6 Cl N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3b,16a-Dihydroxyandrostenone sulfate -0.891","Annotations":"3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=70.72, db=70.72, Lipid ID=LMST05020022, METLIN ID=57974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3b,16a-Dihydroxyandrostenone sulfate -0.891","Ionization mode":"-","Mass":"384.1602","Retention Time":"0.891","Score":"70.72","KEGG ID":"","MS1 Composite Spectrum":"(383.153, 5578.29)(384.1569, 1398.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020022"},{"Metabolite":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.241","Annotations":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=60.93, db=60.93, METLIN ID=53638 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.241","Ionization mode":"-","Mass":"438.2958","Retention Time":"1.241","Score":"60.93","KEGG ID":"","MS1 Composite Spectrum":"(437.2885, 2661.37)(438.2902, 827.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H42 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Deoxy-D-manno-octulosonate 8-phosphate","Annotations":"3-Deoxy-D-manno-octulosonate 8-phosphate [ C8 H15 O11 P, overall=62.56, db=62.56, CAS ID=, KEGG ID=C04478, METLIN ID=63652 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Deoxy-D-manno-octulosonate 8-phosphate","Ionization mode":"-","Mass":"378.0565","Retention Time":"2.404","Score":"62.56","KEGG ID":"C04478","MS1 Composite Spectrum":"(377.0492, 2956.39)(378.0533, 1085.29)(379.0493, 1172.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 O11 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-heptenal","Annotations":"3-heptenal [ C7 H12 O, overall=47.49, db=47.49, Lipid ID=LMFA06000020, METLIN ID=36541 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-heptenal","Ionization mode":"-","Mass":"112.0884","Retention Time":"1.311","Score":"47.49","KEGG ID":"","MS1 Composite Spectrum":"(269.1739, 1056.59)(111.0814, 1366.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000020"},{"Metabolite":"3-hydroxy-dodecanedioic acid -1.114","Annotations":"3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=31.77, db=31.77, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-dodecanedioic acid -1.114","Ionization mode":"-","Mass":"246.1457","Retention Time":"1.114","Score":"31.77","KEGG ID":"","MS1 Composite Spectrum":"(245.1384, 1111.54)(527.2607, 1117.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O5","Frequency":"1","HMP ID":"HMDB00413","LMP ID":"LMFA01170089"},{"Metabolite":"3-hydroxy-suberic acid -2.281","Annotations":"3-hydroxy-suberic acid [ C8 H14 O5, overall=59.42, db=59.42, Lipid ID=LMFA01170093, METLIN ID=74936, HMP ID=HMDB00325 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-hydroxy-suberic acid -2.281","Ionization mode":"-","Mass":"190.0845","Retention Time":"2.281","Score":"59.42","KEGG ID":"","MS1 Composite Spectrum":"(189.0772, 3311.64)(190.0809, 933.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O5","Frequency":"1","HMP ID":"HMDB00325","LMP ID":"LMFA01170093"},{"Metabolite":"3-Isopropyl-3-butenoic acid -2.681","Annotations":"3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=47.26, db=47.26, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ]","CAS Number":"65860-53-9","ChEBI ID":"","Compound Name":"3-Isopropyl-3-butenoic acid -2.681","Ionization mode":"-","Mass":"128.0837","Retention Time":"2.681","Score":"47.26","KEGG ID":"C11950","MS1 Composite Spectrum":"(301.1659, 2848.81)(127.0763, 1512.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01020123"},{"Metabolite":"3-Isopropylcatechol -1.317","Annotations":"3-Isopropylcatechol [ C9 H12 O2, overall=47.42, db=47.42, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ]","CAS Number":"2138-48-9","ChEBI ID":"","Compound Name":"3-Isopropylcatechol -1.317","Ionization mode":"-","Mass":"152.0838","Retention Time":"1.317","Score":"47.42","KEGG ID":"C01014","MS1 Composite Spectrum":"(151.0765, 1042.94)(211.0974, 1102.67)(197.0825, 827.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Keto-scyllo-inosamine","Annotations":"3-Keto-scyllo-inosamine [ C6 H11 N O5, overall=43.90, db=43.90, KEGG ID=C17576, METLIN ID=71787 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-Keto-scyllo-inosamine","Ionization mode":"-","Mass":"177.0634","Retention Time":"6.069","Score":"43.9","KEGG ID":"C17576","MS1 Composite Spectrum":"(399.1265, 1883.5)(176.0544, 885.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H11 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime","Annotations":"3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime [ C19 H23 N O3, overall=61.42, db=61.42, CAS ID=40822-17-1, KEGG ID=C15078, METLIN ID=70571 ]","CAS Number":"40822-17-1","ChEBI ID":"","Compound Name":"3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime","Ionization mode":"-","Mass":"313.1697","Retention Time":"1.194","Score":"61.42","KEGG ID":"C15078","MS1 Composite Spectrum":"(312.1624, 7605.9)(313.1632, 1003.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H23 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid","Annotations":"3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid [ C7 H9 N O4, overall=47.62, db=47.62, CAS ID=70359-55-6, METLIN ID=2599 ]","CAS Number":"70359-55-6","ChEBI ID":"","Compound Name":"3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid","Ionization mode":"-","Mass":"171.0528","Retention Time":"1.127","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(341.0959, 859.1)(170.0459, 2088.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-adipic acid -1.839","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=84.22, db=84.22, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -1.839","Ionization mode":"-","Mass":"160.0737","Retention Time":"1.839","Score":"84.22","KEGG ID":"","MS1 Composite Spectrum":"(159.0664, 11786.19)(160.0706, 1188.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"1","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3-methyl-adipic acid -5.694","Annotations":"3-methyl-adipic acid [ C7 H12 O4, overall=46.67, db=46.67, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-adipic acid -5.694","Ionization mode":"-","Mass":"160.0735","Retention Time":"5.694","Score":"46.67","KEGG ID":"","MS1 Composite Spectrum":"(159.067, 1332.63)(219.087, 1990.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O4","Frequency":"1","HMP ID":"HMDB00555","LMP ID":"LMFA01170095"},{"Metabolite":"3-Methylfluoranthene","Annotations":"3-Methylfluoranthene [ C17 H12, overall=31.34, db=31.34, CAS ID=1706-01-0, KEGG ID=C19455, METLIN ID=73149 ]","CAS Number":"1706-01-0","ChEBI ID":"","Compound Name":"3-Methylfluoranthene","Ionization mode":"-","Mass":"216.0958","Retention Time":"2.889","Score":"31.34","KEGG ID":"C19455","MS1 Composite Spectrum":"(431.1836, 658.94)(215.0887, 2013.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"3-methyl-tetradecanedioic acid -1.4","Annotations":"3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=77.46, db=77.46, Lipid ID=LMFA01170019, METLIN ID=74909 ]","CAS Number":"","ChEBI ID":"","Compound Name":"3-methyl-tetradecanedioic acid -1.4","Ionization mode":"-","Mass":"272.1986","Retention Time":"1.4","Score":"77.46","KEGG ID":"","MS1 Composite Spectrum":"(271.1913, 6102.87)(272.1946, 1408.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170019"},{"Metabolite":"3-Sulfopyruvic acid","Annotations":"3-Sulfopyruvic acid [ C3 H4 O6 S, overall=54.19, db=54.19, CAS ID=98022-26-5, KEGG ID=C05528, METLIN ID=58197, HMP ID=HMDB04045 ]","CAS Number":"98022-26-5","ChEBI ID":"","Compound Name":"3-Sulfopyruvic acid","Ionization mode":"-","Mass":"227.9946","Retention Time":"1.373","Score":"54.19","KEGG ID":"C05528","MS1 Composite Spectrum":"(226.9873, 4245.43)(227.9881, 1083.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H4 O6 S","Frequency":"1","HMP ID":"HMDB04045","LMP ID":""},{"Metabolite":"4-(1-piperazinyl)-1H-Indole","Annotations":"4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=52.03, db=52.03, CAS ID=255714-24-0, METLIN ID=44966 ]","CAS Number":"255714-24-0","ChEBI ID":"","Compound Name":"4-(1-piperazinyl)-1H-Indole","Ionization mode":"-","Mass":"260.1375","Retention Time":"6.96","Score":"52.03","KEGG ID":"","MS1 Composite Spectrum":"(259.1302, 2938.53)(260.1377, 783.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol","Annotations":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol [ C11 H16 O3, overall=80.93, db=80.93, CAS ID=64111-03-1, METLIN ID=1266 ]","CAS Number":"64111-03-1","ChEBI ID":"","Compound Name":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol","Ionization mode":"-","Mass":"242.1149","Retention Time":"1.578","Score":"80.93","KEGG ID":"","MS1 Composite Spectrum":"(241.1076, 9458.3)(242.1099, 1468.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol -2.138","Annotations":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol [ C11 H16 O3, overall=53.33, db=53.33, CAS ID=64111-03-1, METLIN ID=1266 ]","CAS Number":"64111-03-1","ChEBI ID":"","Compound Name":"4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol -2.138","Ionization mode":"-","Mass":"242.1151","Retention Time":"2.138","Score":"53.33","KEGG ID":"","MS1 Composite Spectrum":"(241.1078, 2454.01)(242.1095, 856.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one","Annotations":"4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one [ C20 H28 F2 O2, overall=46.86, db=46.86, KEGG ID=C14910, METLIN ID=70412 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one","Ionization mode":"-","Mass":"398.2243","Retention Time":"0.905","Score":"46.86","KEGG ID":"C14910","MS1 Composite Spectrum":"(397.217, 2178.9)(398.2234, 1215.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H28 F2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,4'-Thiodianiline","Annotations":"4,4'-Thiodianiline [ C12 H12 N2 S, overall=47.53, db=47.53, CAS ID=139-65-1, KEGG ID=C19303, METLIN ID=73015 ]","CAS Number":"139-65-1","ChEBI ID":"","Compound Name":"4,4'-Thiodianiline","Ionization mode":"-","Mass":"156.0519","Retention Time":"6.044","Score":"47.53","KEGG ID":"C19303","MS1 Composite Spectrum":"(311.0978, 968.87)(155.0455, 895.23)(215.0647, 1190.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,5'-Dimethylangelicin","Annotations":"4,5'-Dimethylangelicin [ C13 H10 O3, overall=45.88, db=45.88, 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":"214.0625","Retention Time":"1.113","Score":"45.88","KEGG ID":"C19405","MS1 Composite Spectrum":"(213.0551, 2295.26)(259.0611, 726.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4,7,10,13,16-Docosapentaynoic acid","Annotations":"4,7,10,13,16-Docosapentaynoic acid [ C22 H24 O2, overall=32.91, db=32.91, Lipid ID=LMFA01030678, METLIN ID=74279 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7,10,13,16-Docosapentaynoic acid","Ionization mode":"-","Mass":"320.1741","Retention Time":"2.154","Score":"32.91","KEGG ID":"","MS1 Composite Spectrum":"(355.1444, 1587.93)(356.1523, 672.48)(319.1661, 2403.94)(320.1735, 1652.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H24 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030678"},{"Metabolite":"4,7-dioxo-octanoic acid","Annotations":"4,7-dioxo-octanoic acid [ C8 H12 O4, overall=58.69, db=58.69, Lipid ID=LMFA01060156, METLIN ID=74790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4,7-dioxo-octanoic acid","Ionization mode":"-","Mass":"172.0736","Retention Time":"2.639","Score":"58.69","KEGG ID":"","MS1 Composite Spectrum":"(171.0663, 3370.11)(172.0684, 824.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H12 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060156"},{"Metabolite":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B -1.141","Annotations":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B [ C27 H27 N3 O6 S, overall=37.35, db=37.35, CAS ID=219583-05-8, METLIN ID=3060 ]","CAS Number":"219583-05-8","ChEBI ID":"","Compound Name":"4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B -1.141","Ionization mode":"-","Mass":"581.1877","Retention Time":"1.141","Score":"37.35","KEGG ID":"","MS1 Composite Spectrum":"(580.1804, 2501.35)(581.1816, 1160.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H27 N3 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"403.9325@2.236","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"403.9325@2.236","Ionization mode":"-","Mass":"403.9325","Retention Time":"2.236","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(402.9252, 1505.18)(403.9271, 733.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"418.1318@6.053","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"418.1318@6.053","Ionization mode":"-","Mass":"418.1318","Retention Time":"6.053","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(417.1245, 625.57)(418.1147, 1174.19)(419.1202, 981.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"423.9@7.217","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"423.9@7.217","Ionization mode":"-","Mass":"423.9","Retention Time":"7.217","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(422.8927, 1293.66)(423.8948, 832.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"435.8789@8.398","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"435.8789@8.398","Ionization mode":"-","Mass":"435.8789","Retention Time":"8.398","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(434.8716, 3299.12)(435.8718, 566.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"444.8783@2.766","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"444.8783@2.766","Ionization mode":"-","Mass":"444.8783","Retention Time":"2.766","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(443.871, 1500.12)(444.8721, 699.93)(445.8684, 1478.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"463.0052@2.117","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"463.0052@2.117","Ionization mode":"-","Mass":"463.0052","Retention Time":"2.117","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(461.9979, 1719.28)(462.9997, 897.35)(463.9943, 1787.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"473.2497@1.216","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"473.2497@1.216","Ionization mode":"-","Mass":"473.2497","Retention Time":"1.216","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(472.2425, 1775.28)(473.2316, 860.44)(474.2465, 1697.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"481.8477@6.068","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"481.8477@6.068","Ionization mode":"-","Mass":"481.8477","Retention Time":"6.068","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(480.8405, 1362.44)(481.8372, 742.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"486.0083@2.783","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"486.0083@2.783","Ionization mode":"-","Mass":"486.0083","Retention Time":"2.783","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(485.001, 1029.28)(486.004, 728.84)(487.0019, 1228.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Acetamido-2-amino-6-nitrotoluene","Annotations":"4-Acetamido-2-amino-6-nitrotoluene [ C9 H11 N3 O3, overall=53.15, db=53.15, KEGG ID=C16420, METLIN ID=71196 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Acetamido-2-amino-6-nitrotoluene","Ionization mode":"-","Mass":"255.0878","Retention Time":"2.488","Score":"53.15","KEGG ID":"C16420","MS1 Composite Spectrum":"(254.0806, 3266.24)(255.0794, 877.24)(256.0784, 1309.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H11 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Bromophenylthiourea","Annotations":"4-Bromophenylthiourea [ C7 H7 Br N2 S, overall=52.27, db=52.27, CAS ID=2646-30-2, KEGG ID=C14644, METLIN ID=70227 ]","CAS Number":"2646-30-2","ChEBI ID":"","Compound Name":"4-Bromophenylthiourea","Ionization mode":"-","Mass":"289.9735","Retention Time":"1.846","Score":"52.27","KEGG ID":"C14644","MS1 Composite Spectrum":"(288.9663, 4781.78)(289.9698, 957.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H7 Br N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Chlorobiphenyl","Annotations":"4-Chlorobiphenyl [ C12 H9 Cl, overall=32.35, db=32.35, CAS ID=2051-62-9, KEGG ID=C06584, METLIN ID=66440 ]","CAS Number":"2051-62-9","ChEBI ID":"","Compound Name":"4-Chlorobiphenyl","Ionization mode":"-","Mass":"188.041","Retention Time":"2.913","Score":"32.35","KEGG ID":"C06584","MS1 Composite Spectrum":"(435.0946, 795.56)(187.0339, 1525.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 Cl","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Dedimethylamino-4-oxo-anhydrotetracycline","Annotations":"4-Dedimethylamino-4-oxo-anhydrotetracycline [ C20 H15 N O8, overall=40.70, db=40.70, Lipid ID=LMPK07000007, KEGG ID=C06627, METLIN ID=41028 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Dedimethylamino-4-oxo-anhydrotetracycline","Ionization mode":"-","Mass":"397.0831","Retention Time":"0.794","Score":"40.7","KEGG ID":"C06627","MS1 Composite Spectrum":"(396.0758, 2323.42)(397.0775, 1132.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H15 N O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK07000007"},{"Metabolite":"4-Heptyloxyphenol","Annotations":"4-Heptyloxyphenol [ C13 H20 O2, overall=42.50, db=42.50, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ]","CAS Number":"13037-86-0","ChEBI ID":"","Compound Name":"4-Heptyloxyphenol","Ionization mode":"-","Mass":"208.147","Retention Time":"1.173","Score":"42.5","KEGG ID":"C14236","MS1 Composite Spectrum":"(207.1388, 1120.34)(267.1607, 1351.52)(253.1456, 1537.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxy-2-quinolone -2.0","Annotations":"4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=47.56, db=47.56, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ]","CAS Number":"86-95-3","ChEBI ID":"","Compound Name":"4-Hydroxy-2-quinolone -2.0","Ionization mode":"-","Mass":"161.048","Retention Time":"2","Score":"47.56","KEGG ID":"C16716","MS1 Composite Spectrum":"(160.0405, 3412.45)(206.0474, 960.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4'-Hydroxy-5,7-dimethoxy-8-methylflavan","Annotations":"4'-Hydroxy-5,7-dimethoxy-8-methylflavan [ C18 H20 O4, overall=47.50, db=47.50, Lipid ID=LMPK12020275, METLIN ID=47491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-Hydroxy-5,7-dimethoxy-8-methylflavan","Ionization mode":"-","Mass":"300.1353","Retention Time":"1.24","Score":"47.5","KEGG ID":"","MS1 Composite Spectrum":"(299.1287, 1666.91)(345.1328, 1541.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020275"},{"Metabolite":"4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside","Annotations":"4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside [ C37 H40 O15, overall=34.38, db=34.38, Lipid ID=LMPK12140594, METLIN ID=53071 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside","Ionization mode":"-","Mass":"784.2633","Retention Time":"2.78","Score":"34.38","KEGG ID":"","MS1 Composite Spectrum":"(783.256, 1237.83)(784.259, 917.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H40 O15","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140594"},{"Metabolite":"4'-Hydroxypenbutolol glucuronide -3.354","Annotations":"4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=74.23, db=74.23, CAS ID=112174-10-4, METLIN ID=1724 ]","CAS Number":"112174-10-4","ChEBI ID":"","Compound Name":"4'-Hydroxypenbutolol glucuronide -3.354","Ionization mode":"-","Mass":"543.2668","Retention Time":"3.354","Score":"74.23","KEGG ID":"","MS1 Composite Spectrum":"(542.2595, 2812.28)(543.2652, 774.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H37 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Hydroxyphenyllactic acid -1.547","Annotations":"4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=42.78, db=42.78, CAS ID=6482-98-0, METLIN ID=34515 ]","CAS Number":"6482-98-0","ChEBI ID":"","Compound Name":"4-Hydroxyphenyllactic acid -1.547","Ionization mode":"-","Mass":"182.0588","Retention Time":"1.547","Score":"42.78","KEGG ID":"","MS1 Composite Spectrum":"(181.051, 702.68)(227.0571, 1802.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Ketoretinoic acid glucuronide","Annotations":"4-Ketoretinoic acid glucuronide [ C26 H34 O9, overall=64.54, db=64.54, CAS ID=129518-39-4, METLIN ID=2283 ]","CAS Number":"129518-39-4","ChEBI ID":"","Compound Name":"4-Ketoretinoic acid glucuronide","Ionization mode":"-","Mass":"490.2195","Retention Time":"3.679","Score":"64.54","KEGG ID":"","MS1 Composite Spectrum":"(489.2122, 2381.54)(490.2151, 970.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H34 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylthiobutylthiohydroximate","Annotations":"4-Methylthiobutylthiohydroximate [ C5 H11 N O S2, overall=28.83, db=28.83, CAS ID=, KEGG ID=C17243, METLIN ID=64487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methylthiobutylthiohydroximate","Ionization mode":"-","Mass":"165.0298","Retention Time":"1.184","Score":"28.83","KEGG ID":"C17243","MS1 Composite Spectrum":"(389.0709, 1576.03)(164.023, 2689.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylthiobutylthiohydroximate -1.182","Annotations":"4-Methylthiobutylthiohydroximate [ C5 H11 N O S2, overall=46.99, db=46.99, CAS ID=, KEGG ID=C17243, METLIN ID=64487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Methylthiobutylthiohydroximate -1.182","Ionization mode":"-","Mass":"195.0388","Retention Time":"1.182","Score":"46.99","KEGG ID":"C17243","MS1 Composite Spectrum":"(389.0706, 1891.6)(194.031, 603.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Methylumbelliferyl ?-D-glucuronide","Annotations":"4-Methylumbelliferyl ?-D-glucuronide [ C16 H16 O9, overall=59.68, db=59.68, CAS ID=6160-80-1, KEGG ID=C11584, METLIN ID=4080 ]","CAS Number":"6160-80-1","ChEBI ID":"","Compound Name":"4-Methylumbelliferyl ?-D-glucuronide","Ionization mode":"-","Mass":"412.1011","Retention Time":"1.11","Score":"59.68","KEGG ID":"C11584","MS1 Composite Spectrum":"(411.0938, 4078.83)(412.0952, 1460.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H16 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-octenal","Annotations":"4-octenal [ C8 H14 O, overall=47.57, db=47.57, Lipid ID=LMFA06000031, METLIN ID=36551 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-octenal","Ionization mode":"-","Mass":"126.1044","Retention Time":"1.267","Score":"47.57","KEGG ID":"","MS1 Composite Spectrum":"(125.0971, 3695.82)(171.1021, 692.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O","Frequency":"1","HMP ID":"","LMP ID":"LMFA06000031"},{"Metabolite":"4-Oxovalproic acid","Annotations":"4-Oxovalproic acid [ C8 H14 O3, overall=47.54, db=47.54, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ]","CAS Number":"688-04-0","ChEBI ID":"","Compound Name":"4-Oxovalproic acid","Ionization mode":"-","Mass":"158.0948","Retention Time":"1.189","Score":"47.54","KEGG ID":"C16655","MS1 Composite Spectrum":"(375.2056, 1066.94)(157.0869, 1781.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Pentenoic acid, 3-oxo- -2.92","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=61.21, db=61.21, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo- -2.92","Ionization mode":"-","Mass":"114.032","Retention Time":"2.92","Score":"61.21","KEGG ID":"","MS1 Composite Spectrum":"(113.0247, 5415.9)(114.0207, 718.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Pentenoic acid, 3-oxo- -6.056","Annotations":"4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=44.74, db=44.74, Lipid ID=LMFA01060166, METLIN ID=74798 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Pentenoic acid, 3-oxo- -6.056","Ionization mode":"-","Mass":"114.032","Retention Time":"6.056","Score":"44.74","KEGG ID":"","MS1 Composite Spectrum":"(287.0779, 2640.02)(113.0245, 1022.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01060166"},{"Metabolite":"4-Propylphenol","Annotations":"4-Propylphenol [ C9 H12 O, overall=85.53, db=85.53, CAS ID=645-56-7, KEGG ID=C14311, METLIN ID=69960 ]","CAS Number":"645-56-7","ChEBI ID":"","Compound Name":"4-Propylphenol","Ionization mode":"-","Mass":"136.0888","Retention Time":"1.527","Score":"85.53","KEGG ID":"C14311","MS1 Composite Spectrum":"(135.0818, 756.66)(181.087, 9782.69)(182.0897, 1241.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Pyridoxic acid","Annotations":"4-Pyridoxic acid [ C8 H9 N O4, overall=61.44, db=61.44, CAS ID=82-82-6, KEGG ID=C00847, METLIN ID=239, HMP ID=HMDB00017 ]","CAS Number":"82-82-6","ChEBI ID":"","Compound Name":"4-Pyridoxic acid","Ionization mode":"-","Mass":"206.0578","Retention Time":"2.981","Score":"61.44","KEGG ID":"C00847","MS1 Composite Spectrum":"(411.1068, 2230.6)(412.1083, 1278.88)(413.1071, 1462.0)(205.0517, 1589.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O4","Frequency":"1","HMP ID":"HMDB00017","LMP ID":""},{"Metabolite":"4-Pyridylthioamide","Annotations":"4-Pyridylthioamide [ C6 H6 N2 S, overall=37.00, db=37.00, CAS ID=2196-13-6, METLIN ID=45441 ]","CAS Number":"2196-13-6","ChEBI ID":"","Compound Name":"4-Pyridylthioamide","Ionization mode":"-","Mass":"138.024","Retention Time":"1.201","Score":"37","KEGG ID":"","MS1 Composite Spectrum":"(137.0165, 7421.7)(183.0248, 1068.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzoate -1.839","Annotations":"4-Sulfobenzoate [ C7 H6 O5 S, overall=48.23, db=48.23, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ]","CAS Number":"636-78-2","ChEBI ID":"","Compound Name":"4-Sulfobenzoate -1.839","Ionization mode":"-","Mass":"201.9936","Retention Time":"1.839","Score":"48.23","KEGG ID":"C02236","MS1 Composite Spectrum":"(200.9863, 2453.71)(201.9924, 912.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfobenzyl alcohol -2.237","Annotations":"4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=35.52, db=35.52, KEGG ID=C06678, METLIN ID=66489 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfobenzyl alcohol -2.237","Ionization mode":"-","Mass":"188.0132","Retention Time":"2.237","Score":"35.52","KEGG ID":"C06678","MS1 Composite Spectrum":"(187.0054, 1867.35)(247.028, 981.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"4-Sulfolactone -2.21","Annotations":"4-Sulfolactone [ C6 H6 O7 S, overall=81.15, db=81.15, KEGG ID=C06676, METLIN ID=66488 ]","CAS Number":"","ChEBI ID":"","Compound Name":"4-Sulfolactone -2.21","Ionization mode":"-","Mass":"221.9814","Retention Time":"2.21","Score":"81.15","KEGG ID":"C06676","MS1 Composite Spectrum":"(220.9739, 1513.54)(266.9796, 6198.41)(267.9816, 535.67)(268.9772, 372.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone","Annotations":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone [ C19 H20 O8, overall=69.78, db=69.78, Lipid ID=LMPK12140676, METLIN ID=53153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone","Ionization mode":"-","Mass":"376.1162","Retention Time":"2.009","Score":"69.78","KEGG ID":"","MS1 Composite Spectrum":"(375.1089, 2460.51)(376.1161, 595.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140676"},{"Metabolite":"5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone","Annotations":"5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone [ C18 H14 O8, overall=46.15, db=46.15, Lipid ID=LMPK12050420, METLIN ID=47924 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone","Ionization mode":"-","Mass":"358.07","Retention Time":"2.406","Score":"46.15","KEGG ID":"","MS1 Composite Spectrum":"(393.0402, 1199.63)(357.0623, 1985.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050420"},{"Metabolite":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.608","Annotations":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=82.40, db=82.40, Lipid ID=LMPK12020271, METLIN ID=47487 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.608","Ionization mode":"-","Mass":"286.1205","Retention Time":"1.608","Score":"82.4","KEGG ID":"","MS1 Composite Spectrum":"(285.1132, 9795.0)(286.1164, 2189.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020271"},{"Metabolite":"5,7,2',3',4'-Pentamethoxyflavanone","Annotations":"5,7,2',3',4'-Pentamethoxyflavanone [ C20 H22 O7, overall=47.32, db=47.32, Lipid ID=LMPK12140537, METLIN ID=53019 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,2',3',4'-Pentamethoxyflavanone","Ionization mode":"-","Mass":"374.1371","Retention Time":"1.14","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(409.1069, 828.42)(373.1296, 2410.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140537"},{"Metabolite":"5,7,2',5'-Tetramethoxyflavanone -2.404","Annotations":"5,7,2',5'-Tetramethoxyflavanone [ C19 H20 O6, overall=82.86, db=82.86, Lipid ID=LMPK12140131, METLIN ID=52621 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5,7,2',5'-Tetramethoxyflavanone -2.404","Ionization mode":"-","Mass":"344.1257","Retention Time":"2.404","Score":"82.86","KEGG ID":"","MS1 Composite Spectrum":"(343.1184, 5918.54)(344.122, 1361.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140131"},{"Metabolite":"501.8513@5.788","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"501.8513@5.788","Ionization mode":"-","Mass":"501.8513","Retention Time":"5.788","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(500.844, 2809.03)(501.8473, 690.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"504.0203@1.428","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"504.0203@1.428","Ionization mode":"-","Mass":"504.0203","Retention Time":"1.428","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(503.0131, 2362.01)(504.0104, 1511.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"508.3084@1.34","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"508.3084@1.34","Ionization mode":"-","Mass":"508.3084","Retention Time":"1.34","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(507.3012, 1310.14)(508.3083, 1279.06)(509.3129, 3342.72)(510.3116, 1239.26)(511.3272, 4987.25)(512.3293, 936.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"509.0621@2.918","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"509.0621@2.918","Ionization mode":"-","Mass":"509.0621","Retention Time":"2.918","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(508.0549, 1730.28)(509.0524, 1309.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"510.0339@1.11","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"510.0339@1.11","Ionization mode":"-","Mass":"510.0339","Retention Time":"1.11","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(509.0266, 1532.37)(510.0199, 921.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"527.8917@7.241","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"527.8917@7.241","Ionization mode":"-","Mass":"527.8917","Retention Time":"7.241","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(526.8844, 1108.84)(527.8811, 646.05)(528.8817, 796.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"529.9185@1.425","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"529.9185@1.425","Ionization mode":"-","Mass":"529.9185","Retention Time":"1.425","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(528.9112, 1901.88)(529.9022, 1161.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"53.9651@2.321","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"53.9651@2.321","Ionization mode":"-","Mass":"53.9651","Retention Time":"2.321","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(106.9231, 1824.21)(52.9576, 680.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"532.1969@1.11","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"532.1969@1.11","Ionization mode":"-","Mass":"532.1969","Retention Time":"1.11","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(531.1896, 997.47)(532.1832, 614.37)(533.1818, 1373.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"547.2195@1.689","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"547.2195@1.689","Ionization mode":"-","Mass":"547.2195","Retention Time":"1.689","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(546.2123, 2438.76)(547.1988, 2205.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"554.8095@1.113","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"554.8095@1.113","Ionization mode":"-","Mass":"554.8095","Retention Time":"1.113","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(553.8022, 2380.31)(554.8034, 1101.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"556.8556@1.43","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"556.8556@1.43","Ionization mode":"-","Mass":"556.8556","Retention Time":"1.43","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(555.8483, 2269.99)(556.8526, 753.52)(557.8454, 5135.33)(558.8483, 710.35)(559.8426, 2647.13)(560.8484, 906.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"561.4828@1.079","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"561.4828@1.079","Ionization mode":"-","Mass":"561.4828","Retention Time":"1.079","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(560.4756, 2246.0)(561.4867, 1534.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"564.1814@1.34","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"564.1814@1.34","Ionization mode":"-","Mass":"564.1814","Retention Time":"1.34","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(563.1741, 1457.82)(564.173, 847.38)(565.1708, 1403.89)(566.1662, 183.43)(567.1756, 803.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"567.1131@1.477","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"567.1131@1.477","Ionization mode":"-","Mass":"567.1131","Retention Time":"1.477","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(566.1059, 1016.53)(567.1107, 606.47)(568.1052, 1073.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"569.8388@5.794","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"569.8388@5.794","Ionization mode":"-","Mass":"569.8388","Retention Time":"5.794","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(568.8315, 2494.01)(569.841, 1002.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"572.3552@1.679","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"572.3552@1.679","Ionization mode":"-","Mass":"572.3552","Retention Time":"1.679","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(571.3479, 1811.03)(572.3518, 1185.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"577.0537@1.425","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"577.0537@1.425","Ionization mode":"-","Mass":"577.0537","Retention Time":"1.425","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(576.0464, 1483.68)(577.0584, 1157.39)(578.0414, 1224.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"578.0767@1.079","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"578.0767@1.079","Ionization mode":"-","Mass":"578.0767","Retention Time":"1.079","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(577.0694, 1328.94)(578.073, 934.34)(579.066, 1310.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"579.9621@1.425","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"579.9621@1.425","Ionization mode":"-","Mass":"579.9621","Retention Time":"1.425","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(578.9548, 1654.03)(579.9495, 1058.49)(580.9509, 931.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"585.1466@0.907","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"585.1466@0.907","Ionization mode":"-","Mass":"585.1466","Retention Time":"0.907","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(584.1393, 1502.57)(585.1349, 1080.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Acetylamino-6-formylamino-3-methyluracil -1.197","Annotations":"5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, overall=35.02, db=35.02, KEGG ID=C16365, METLIN ID=61973, HMP ID=HMDB11105 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Acetylamino-6-formylamino-3-methyluracil -1.197","Ionization mode":"-","Mass":"226.0711","Retention Time":"1.197","Score":"35.02","KEGG ID":"C16365","MS1 Composite Spectrum":"(225.0638, 2687.27)(226.0705, 1036.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 N4 O4","Frequency":"1","HMP ID":"HMDB11105","LMP ID":""},{"Metabolite":"5a-Dihydrotestosterone sulfate -0.98","Annotations":"5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=60.10, db=60.10, Lipid ID=LMST05020023, METLIN ID=57975 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5a-Dihydrotestosterone sulfate -0.98","Ionization mode":"-","Mass":"416.1877","Retention Time":"0.98","Score":"60.1","KEGG ID":"","MS1 Composite Spectrum":"(415.1805, 2822.41)(416.1841, 998.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O5 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020023"},{"Metabolite":"5-aminosalicyluric acid","Annotations":"5-aminosalicyluric acid [ C9 H10 N2 O4, overall=59.39, db=59.39, CAS ID=207747-14-6, METLIN ID=1147 ]","CAS Number":"207747-14-6","ChEBI ID":"","Compound Name":"5-aminosalicyluric acid","Ionization mode":"-","Mass":"210.0636","Retention Time":"6.052","Score":"59.39","KEGG ID":"","MS1 Composite Spectrum":"(419.1204, 2573.8)(420.1224, 991.76)(209.055, 886.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Azacytidine 5'-diphosphate","Annotations":"5-Azacytidine 5'-diphosphate [ C8 H13 N3 O12 P2, overall=49.23, db=49.23, CAS ID=, METLIN ID=1181 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Azacytidine 5'-diphosphate","Ionization mode":"-","Mass":"465.0168","Retention Time":"2.673","Score":"49.23","KEGG ID":"","MS1 Composite Spectrum":"(464.0095, 1291.41)(465.0192, 694.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N3 O12 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Fluoromuconolactone -2.144","Annotations":"5-Fluoromuconolactone [ C6 H5 F O4, overall=44.21, db=44.21, KEGG ID=C16477, METLIN ID=71218 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Fluoromuconolactone -2.144","Ionization mode":"-","Mass":"160.0166","Retention Time":"2.144","Score":"44.21","KEGG ID":"C16477","MS1 Composite Spectrum":"(159.0097, 4004.9)(205.0146, 4994.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 F O4","Frequency":"1","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=72.09, db=72.09, 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":"354.2043","Retention Time":"1.853","Score":"72.09","KEGG ID":"","MS1 Composite Spectrum":"(353.197, 2810.08)(354.2006, 844.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040028"},{"Metabolite":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -2.093","Annotations":"5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid [ C19 H30 O6, overall=19.75, db=19.75, 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 -2.093","Ionization mode":"-","Mass":"354.2066","Retention Time":"2.093","Score":"19.75","KEGG ID":"","MS1 Composite Spectrum":"(389.1727, 1561.86)(353.2007, 1713.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H30 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040028"},{"Metabolite":"5-Hydroxycisapride","Annotations":"5-Hydroxycisapride [ C23 H29 Cl F N3 O5, overall=55.07, db=55.07, CAS ID=115626-79-4, METLIN ID=1779 ]","CAS Number":"115626-79-4","ChEBI ID":"","Compound Name":"5-Hydroxycisapride","Ionization mode":"-","Mass":"527.1851","Retention Time":"1.674","Score":"55.07","KEGG ID":"","MS1 Composite Spectrum":"(526.1778, 1704.63)(527.1803, 794.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H29 Cl F N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyferulate","Annotations":"5-Hydroxyferulate [ C10 H10 O5, overall=72.32, db=72.32, CAS ID=, KEGG ID=C05619, METLIN ID=64176 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Hydroxyferulate","Ionization mode":"-","Mass":"210.053","Retention Time":"0.895","Score":"72.32","KEGG ID":"C05619","MS1 Composite Spectrum":"(209.0457, 2824.18)(210.0488, 551.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Hydroxyindol-2-carboxylic acid -2.229","Annotations":"5-Hydroxyindol-2-carboxylic acid [ C9 H7 N O3, overall=46.84, db=46.84, CAS ID=21598-06-1, METLIN ID=44729 ]","CAS Number":"21598-06-1","ChEBI ID":"","Compound Name":"5-Hydroxyindol-2-carboxylic acid -2.229","Ionization mode":"-","Mass":"177.043","Retention Time":"2.229","Score":"46.84","KEGG ID":"","MS1 Composite Spectrum":"(212.0126, 917.92)(176.0357, 7538.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Methyl-2-furaldehyde","Annotations":"5-Methyl-2-furaldehyde [ C6 H6 O2, overall=48.76, db=48.76, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ]","CAS Number":"620-02-0","ChEBI ID":"","Compound Name":"5-Methyl-2-furaldehyde","Ionization mode":"-","Mass":"110.0374","Retention Time":"1.437","Score":"48.76","KEGG ID":"C11115","MS1 Composite Spectrum":"(279.0856, 819.1)(265.0742, 853.73)(109.03, 3298.46)(110.0288, 909.06)(169.0522, 1292.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-O-Feruloylquinic acid -2.609","Annotations":"5-O-Feruloylquinic acid [ C17 H20 O9, overall=74.17, db=74.17, KEGG ID=C02572, METLIN ID=65790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-O-Feruloylquinic acid -2.609","Ionization mode":"-","Mass":"368.1128","Retention Time":"2.609","Score":"74.17","KEGG ID":"C02572","MS1 Composite Spectrum":"(403.082, 4462.56)(404.0846, 1298.87)(405.0801, 1712.94)(367.1066, 1096.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-O-Feruloylquinic acid -2.848","Annotations":"5-O-Feruloylquinic acid [ C17 H20 O9, overall=54.67, db=54.67, KEGG ID=C02572, METLIN ID=65790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-O-Feruloylquinic acid -2.848","Ionization mode":"-","Mass":"368.1126","Retention Time":"2.848","Score":"54.67","KEGG ID":"C02572","MS1 Composite Spectrum":"(367.1053, 2956.42)(368.1066, 1018.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Phosphoribosylamine","Annotations":"5-Phosphoribosylamine [ C5 H12 N O7 P, overall=32.10, db=32.10, CAS ID=, KEGG ID=C03090, METLIN ID=63390 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Phosphoribosylamine","Ionization mode":"-","Mass":"229.0337","Retention Time":"2.138","Score":"32.1","KEGG ID":"C03090","MS1 Composite Spectrum":"(228.0258, 1639.2)(288.0509, 900.17)(274.0298, 723.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N O7 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"5-Sulfosalicylic acid","Annotations":"5-Sulfosalicylic acid [ C7 H6 O6 S, overall=47.11, db=47.11, KEGG ID=C16199, METLIN ID=62454, HMP ID=HMDB11725 ]","CAS Number":"","ChEBI ID":"","Compound Name":"5-Sulfosalicylic acid","Ionization mode":"-","Mass":"217.988","Retention Time":"0.867","Score":"47.11","KEGG ID":"C16199","MS1 Composite Spectrum":"(216.9809, 2474.94)(262.986, 2198.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O6 S","Frequency":"1","HMP ID":"HMDB11725","LMP ID":""},{"Metabolite":"6-(2-Chloroallylthio)purine -1.193","Annotations":"6-(2-Chloroallylthio)purine [ C8 H7 Cl N4 S, overall=41.40, db=41.40, KEGG ID=C15397, METLIN ID=70866 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(2-Chloroallylthio)purine -1.193","Ionization mode":"-","Mass":"226.0102","Retention Time":"1.193","Score":"41.4","KEGG ID":"C15397","MS1 Composite Spectrum":"(225.003, 6334.04)(226.0037, 1549.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H7 Cl N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-(Allylthio)purine","Annotations":"6-(Allylthio)purine [ C8 H8 N4 S, overall=48.98, db=48.98, KEGG ID=C15348, METLIN ID=70821 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-(Allylthio)purine","Ionization mode":"-","Mass":"252.0663","Retention Time":"1.453","Score":"48.98","KEGG ID":"C15348","MS1 Composite Spectrum":"(251.059, 2652.83)(252.0649, 696.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate","Annotations":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate [ C12 H22 N O12 P, overall=52.22, db=52.22, CAS ID=140391-24-8, KEGG ID=C16070, METLIN ID=71127 ]","CAS Number":"140391-24-8","ChEBI ID":"","Compound Name":"6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate","Ionization mode":"-","Mass":"403.086","Retention Time":"1.138","Score":"52.22","KEGG ID":"C16070","MS1 Composite Spectrum":"(402.0787, 2946.05)(403.0906, 907.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N O12 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6,8-Dihydroxypurine -2.338","Annotations":"6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=28.06, db=28.06, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ]","CAS Number":"13231-00-0","ChEBI ID":"","Compound Name":"6,8-Dihydroxypurine -2.338","Ionization mode":"-","Mass":"152.0351","Retention Time":"2.338","Score":"28.06","KEGG ID":"","MS1 Composite Spectrum":"(187.0049, 1857.09)(151.0255, 625.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2","Frequency":"1","HMP ID":"HMDB01182","LMP ID":""},{"Metabolite":"6?-Methylprednisolone Acetate -1.097","Annotations":"6?-Methylprednisolone Acetate [ C24 H32 O6, overall=55.04, db=55.04, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6?-Methylprednisolone Acetate -1.097","Ionization mode":"-","Mass":"208.1109","Retention Time":"1.097","Score":"55.04","KEGG ID":"C08179","MS1 Composite Spectrum":"(415.215, 2601.62)(416.2199, 893.22)(207.1024, 845.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H32 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"607.1736@1.693","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"607.1736@1.693","Ionization mode":"-","Mass":"607.1736","Retention Time":"1.693","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(606.1663, 1192.17)(607.1632, 978.34)(608.1605, 836.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"608.1251@1.847","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"608.1251@1.847","Ionization mode":"-","Mass":"608.1251","Retention Time":"1.847","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(607.1179, 1406.42)(608.1185, 1024.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"611.1799@1.11","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"611.1799@1.11","Ionization mode":"-","Mass":"611.1799","Retention Time":"1.11","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(610.1727, 1266.15)(611.1643, 882.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"617.9221@1.428","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"617.9221@1.428","Ionization mode":"-","Mass":"617.9221","Retention Time":"1.428","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(616.9148, 1145.94)(617.9215, 893.77)(618.9154, 1318.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"626.1238@1.113","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"626.1238@1.113","Ionization mode":"-","Mass":"626.1238","Retention Time":"1.113","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(625.1165, 2428.67)(626.1116, 1996.52)(627.1207, 868.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"631.308@1.469","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"631.308@1.469","Ionization mode":"-","Mass":"631.308","Retention Time":"1.469","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(630.3008, 1507.61)(631.2931, 1162.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"632.0289@1.432","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"632.0289@1.432","Ionization mode":"-","Mass":"632.0289","Retention Time":"1.432","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(631.0216, 2032.84)(632.025, 1198.14)(633.02, 2394.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"637.8267@5.788","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"637.8267@5.788","Ionization mode":"-","Mass":"637.8267","Retention Time":"5.788","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(636.8195, 2731.46)(637.8279, 824.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"642.0263@1.101","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"642.0263@1.101","Ionization mode":"-","Mass":"642.0263","Retention Time":"1.101","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(641.019, 1182.17)(642.0181, 818.44)(643.0129, 762.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"652.109@1.064","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"652.109@1.064","Ionization mode":"-","Mass":"652.109","Retention Time":"1.064","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(651.1017, 1408.03)(652.1031, 808.9)(653.0864, 2235.03)(654.0884, 985.27)(655.0824, 1199.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"672.2803@2.183","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"672.2803@2.183","Ionization mode":"-","Mass":"672.2803","Retention Time":"2.183","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(671.273, 1108.68)(672.2665, 621.75)(673.266, 1146.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"690.199@1.43","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"690.199@1.43","Ionization mode":"-","Mass":"690.199","Retention Time":"1.43","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(689.1917, 1328.17)(690.1936, 759.09)(691.1886, 1201.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -1.037","Annotations":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=72.42, db=72.42, KEGG ID=C15256, METLIN ID=70733 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -1.037","Ionization mode":"-","Mass":"468.2175","Retention Time":"1.037","Score":"72.42","KEGG ID":"C15256","MS1 Composite Spectrum":"(467.2102, 4182.07)(468.2124, 1284.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 F O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol -1.392","Annotations":"6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol [ C30 H52 O6, overall=57.74, db=57.74, Lipid ID=LMST01031065, METLIN ID=84015 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol -1.392","Ionization mode":"-","Mass":"568.396","Retention Time":"1.392","Score":"57.74","KEGG ID":"","MS1 Composite Spectrum":"(567.3887, 1217.0)(568.389, 894.65)(569.4035, 838.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H52 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST01031065"},{"Metabolite":"6-HydroxyKetanserin","Annotations":"6-HydroxyKetanserin [ C22 H22 F N3 O4, overall=53.02, db=53.02, CAS ID=94840-70-7, METLIN ID=892 ]","CAS Number":"94840-70-7","ChEBI ID":"","Compound Name":"6-HydroxyKetanserin","Ionization mode":"-","Mass":"471.1825","Retention Time":"1.537","Score":"53.02","KEGG ID":"","MS1 Composite Spectrum":"(470.1752, 1841.87)(471.1726, 853.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 F N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate","Annotations":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=47.48, db=47.48, KEGG ID=C04584, METLIN ID=66215 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6-Imino-5-oxocyclohexa-1,3-dienecarboxylate","Ionization mode":"-","Mass":"151.0271","Retention Time":"5.672","Score":"47.48","KEGG ID":"C04584","MS1 Composite Spectrum":"(150.0199, 735.67)(196.0253, 2256.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6k-PGF1alpha-d4","Annotations":"6k-PGF1alpha-d4 [ C20 H30 D4 O6, overall=48.24, db=48.24, Lipid ID=LMFA03010037, CAS ID=, KEGG ID=C05961, METLIN ID=3825 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6k-PGF1alpha-d4","Ionization mode":"-","Mass":"434.2843","Retention Time":"1.233","Score":"48.24","KEGG ID":"C05961","MS1 Composite Spectrum":"(433.2771, 1805.07)(434.2771, 808.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 D4 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010037"},{"Metabolite":"6-Methylthiopurine ribonucleotide","Annotations":"6-Methylthiopurine ribonucleotide [ C11 H15 N4 O7 P S, overall=63.98, db=63.98, CAS ID=7021-52-5, KEGG ID=C16615, METLIN ID=719 ]","CAS Number":"7021-52-5","ChEBI ID":"","Compound Name":"6-Methylthiopurine ribonucleotide","Ionization mode":"-","Mass":"438.0611","Retention Time":"0.998","Score":"63.98","KEGG ID":"C16615","MS1 Composite Spectrum":"(437.0539, 3102.86)(438.0578, 790.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N4 O7 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thiouric acid -1.289","Annotations":"6-Thiouric acid [ C5 H4 N4 O2 S, overall=60.65, db=60.65, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ]","CAS Number":"2002-60-0","ChEBI ID":"","Compound Name":"6-Thiouric acid -1.289","Ionization mode":"-","Mass":"244.0253","Retention Time":"1.289","Score":"60.65","KEGG ID":"C16613","MS1 Composite Spectrum":"(243.018, 10042.1)(244.0268, 1598.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6-Thiouric acid -3.318","Annotations":"6-Thiouric acid [ C5 H4 N4 O2 S, overall=72.15, db=72.15, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ]","CAS Number":"2002-60-0","ChEBI ID":"","Compound Name":"6-Thiouric acid -3.318","Ionization mode":"-","Mass":"244.0258","Retention Time":"3.318","Score":"72.15","KEGG ID":"C16613","MS1 Composite Spectrum":"(243.0185, 4597.75)(244.0212, 586.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"6Z,11Z-octadecadienoic acid","Annotations":"6Z,11Z-octadecadienoic acid [ C18 H32 O2, overall=76.74, db=76.74, METLIN ID=34995 ]","CAS Number":"","ChEBI ID":"","Compound Name":"6Z,11Z-octadecadienoic acid","Ionization mode":"-","Mass":"280.2403","Retention Time":"1.087","Score":"76.74","KEGG ID":"","MS1 Composite Spectrum":"(279.2331, 3428.29)(280.2353, 888.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7,4'-Dihydroxy-8-prenylflavone","Annotations":"7,4'-Dihydroxy-8-prenylflavone [ C20 H18 O4, overall=55.96, db=55.96, Lipid ID=LMPK12110033, METLIN ID=48469 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7,4'-Dihydroxy-8-prenylflavone","Ionization mode":"-","Mass":"322.1184","Retention Time":"2.129","Score":"55.96","KEGG ID":"","MS1 Composite Spectrum":"(321.1112, 2732.03)(322.1134, 849.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110033"},{"Metabolite":"7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid","Annotations":"7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid [ C24 H34 O4, overall=72.69, db=72.69, METLIN ID=42865 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid","Ionization mode":"-","Mass":"386.2453","Retention Time":"1.212","Score":"72.69","KEGG ID":"","MS1 Composite Spectrum":"(385.238, 2879.88)(386.2397, 919.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"724.1238@1.055","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"724.1238@1.055","Ionization mode":"-","Mass":"724.1238","Retention Time":"1.055","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(723.1166, 613.78)(724.1171, 563.03)(725.1058, 615.81)(726.1057, 659.59)(727.1044, 957.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"731.1848@1.033","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"731.1848@1.033","Ionization mode":"-","Mass":"731.1848","Retention Time":"1.033","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(730.1775, 2362.09)(731.1762, 1840.37)(732.1799, 1159.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"739.2207@1.425","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"739.2207@1.425","Ionization mode":"-","Mass":"739.2207","Retention Time":"1.425","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(738.2134, 2311.91)(739.2117, 2558.68)(740.2145, 898.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"749.1629@1.039","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"749.1629@1.039","Ionization mode":"-","Mass":"749.1629","Retention Time":"1.039","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(748.1557, 1584.15)(749.1502, 1140.19)(750.1316, 2455.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"766.1036@1.025","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"766.1036@1.025","Ionization mode":"-","Mass":"766.1036","Retention Time":"1.025","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(765.0964, 1777.72)(766.0955, 1457.16)(767.0925, 1173.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"798.1645@1.03","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"798.1645@1.03","Ionization mode":"-","Mass":"798.1645","Retention Time":"1.03","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(797.1573, 1915.38)(798.1455, 1312.56)(799.1322, 938.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Chlorokynurenic Acid","Annotations":"7-Chlorokynurenic Acid [ C10 H6 Cl N O3, overall=56.83, db=56.83, CAS ID=18000-24-3, METLIN ID=44301 ]","CAS Number":"18000-24-3","ChEBI ID":"","Compound Name":"7-Chlorokynurenic Acid","Ionization mode":"-","Mass":"223.0049","Retention Time":"1.477","Score":"56.83","KEGG ID":"","MS1 Composite Spectrum":"(221.9995, 1405.45)(480.9776, 2090.4)(481.9799, 965.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H6 Cl N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Deoxyloganate","Annotations":"7-Deoxyloganate [ C16 H24 O9, overall=60.44, db=60.44, CAS ID=, KEGG ID=C11636, METLIN ID=64040 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Deoxyloganate","Ionization mode":"-","Mass":"360.1445","Retention Time":"2.776","Score":"60.44","KEGG ID":"C11636","MS1 Composite Spectrum":"(359.1373, 3923.81)(360.1409, 1079.24)(361.1357, 1648.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Hydroxy-5,8,2'-trimethoxyflavanone","Annotations":"7-Hydroxy-5,8,2'-trimethoxyflavanone [ C18 H18 O6, overall=60.04, db=60.04, Lipid ID=LMPK12140644, METLIN ID=53121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Hydroxy-5,8,2'-trimethoxyflavanone","Ionization mode":"-","Mass":"376.1153","Retention Time":"1.175","Score":"60.04","KEGG ID":"","MS1 Composite Spectrum":"(375.108, 2945.16)(376.1134, 1075.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140644"},{"Metabolite":"7-Methylxanthine -3.438","Annotations":"7-Methylxanthine [ C6 H6 N4 O2, overall=49.61, db=49.61, 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 -3.438","Ionization mode":"-","Mass":"166.0489","Retention Time":"3.438","Score":"49.61","KEGG ID":"C16353","MS1 Composite Spectrum":"(165.0416, 3225.33)(166.0481, 802.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O2","Frequency":"1","HMP ID":"HMDB01991","LMP ID":""},{"Metabolite":"7-nonynoic acid -1.544","Annotations":"7-nonynoic acid [ C9 H14 O2, overall=82.63, db=82.63, METLIN ID=35162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-nonynoic acid -1.544","Ionization mode":"-","Mass":"154.0992","Retention Time":"1.544","Score":"82.63","KEGG ID":"","MS1 Composite Spectrum":"(367.2124, 5392.21)(368.217, 1120.22)(153.0919, 4715.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"7-Oxoheptanoic acid -2.083","Annotations":"7-Oxoheptanoic acid [ C7 H12 O3, overall=61.81, db=61.81, KEGG ID=C16590, METLIN ID=71248 ]","CAS Number":"","ChEBI ID":"","Compound Name":"7-Oxoheptanoic acid -2.083","Ionization mode":"-","Mass":"144.0787","Retention Time":"2.083","Score":"61.81","KEGG ID":"C16590","MS1 Composite Spectrum":"(143.0708, 987.11)(203.0927, 5102.2)(204.095, 1209.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"80.9645@1.494","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"80.9645@1.494","Ionization mode":"-","Mass":"80.9645","Retention Time":"1.494","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(79.9572, 7561.6)(80.965, 826.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"800.1389@0.673","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"800.1389@0.673","Ionization mode":"-","Mass":"800.1389","Retention Time":"0.673","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(799.1316, 1143.65)(800.1335, 987.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"82.9453@2.294","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"82.9453@2.294","Ionization mode":"-","Mass":"82.9453","Retention Time":"2.294","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(81.9363, 631.84)(127.9437, 2191.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"823.1854@1.027","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"823.1854@1.027","Ionization mode":"-","Mass":"823.1854","Retention Time":"1.027","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(822.1781, 1687.91)(823.1717, 1222.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"826.152@1.046","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"826.152@1.046","Ionization mode":"-","Mass":"826.152","Retention Time":"1.046","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(825.1448, 1680.74)(826.1431, 1481.06)(827.1342, 982.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"83.0371@0.896","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"83.0371@0.896","Ionization mode":"-","Mass":"83.0371","Retention Time":"0.896","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(82.0299, 8369.39)(83.026, 1608.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"838.0154@2.261","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"838.0154@2.261","Ionization mode":"-","Mass":"838.0154","Retention Time":"2.261","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(837.0082, 919.62)(838.0089, 1111.13)(839.0072, 1091.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"838.1237@1.022","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"838.1237@1.022","Ionization mode":"-","Mass":"838.1237","Retention Time":"1.022","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(837.1164, 2212.93)(838.1168, 1608.09)(839.1159, 4244.58)(840.1139, 2744.94)(841.1075, 2626.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"89.9326@2.427","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"89.9326@2.427","Ionization mode":"-","Mass":"89.9326","Retention Time":"2.427","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(178.8577, 2033.6)(88.9256, 1058.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"89.9327@2.186","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"89.9327@2.186","Ionization mode":"-","Mass":"89.9327","Retention Time":"2.186","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(178.8586, 1612.16)(88.9251, 818.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"894.5211@1.695","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"894.5211@1.695","Ionization mode":"-","Mass":"894.5211","Retention Time":"1.695","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(893.5138, 1155.51)(894.5104, 648.71)(895.5111, 2299.54)(896.5141, 1396.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"898.0002@1.426","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"898.0002@1.426","Ionization mode":"-","Mass":"898.0002","Retention Time":"1.426","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(896.9929, 1702.1)(897.9955, 894.79)(898.99, 1555.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-Demethyllatifolin","Annotations":"8-Demethyllatifolin [ C18 H16 O6, overall=83.70, db=83.70, Lipid ID=LMPK12112685, METLIN ID=51099 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Demethyllatifolin","Ionization mode":"-","Mass":"328.0952","Retention Time":"1.788","Score":"83.7","KEGG ID":"","MS1 Composite Spectrum":"(327.0879, 7937.66)(328.0913, 1651.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112685"},{"Metabolite":"8-D-Olivosyl-landomycin -5.689","Annotations":"8-D-Olivosyl-landomycin [ C25 H24 O9, overall=33.47, db=33.47, KEGG ID=C18778, METLIN ID=72548 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-D-Olivosyl-landomycin -5.689","Ionization mode":"-","Mass":"468.1451","Retention Time":"5.689","Score":"33.47","KEGG ID":"C18778","MS1 Composite Spectrum":"(467.1375, 1631.63)(513.1454, 816.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-Hydroxyadenine","Annotations":"8-Hydroxyadenine [ C5 H5 N5 O, overall=58.71, db=58.71, 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":"151.0496","Retention Time":"2.951","Score":"58.71","KEGG ID":"","MS1 Composite Spectrum":"(150.0424, 3099.0)(151.0432, 769.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N5 O","Frequency":"1","HMP ID":"HMDB00542","LMP ID":""},{"Metabolite":"8-Hydroxyadenine -3.929","Annotations":"8-Hydroxyadenine [ C5 H5 N5 O, overall=61.56, db=61.56, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ]","CAS Number":"21149-26-8","ChEBI ID":"","Compound Name":"8-Hydroxyadenine -3.929","Ionization mode":"-","Mass":"151.0496","Retention Time":"3.929","Score":"61.56","KEGG ID":"","MS1 Composite Spectrum":"(150.0423, 2962.97)(151.0446, 652.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N5 O","Frequency":"1","HMP ID":"HMDB00542","LMP ID":""},{"Metabolite":"8-Hydroxypurine","Annotations":"8-Hydroxypurine [ C5 H6 N4 O, overall=49.71, db=49.71, CAS ID=13230-97-2, METLIN ID=62841, HMP ID=HMDB12182 ]","CAS Number":"13230-97-2","ChEBI ID":"","Compound Name":"8-Hydroxypurine","Ionization mode":"-","Mass":"138.0535","Retention Time":"5.706","Score":"49.71","KEGG ID":"","MS1 Composite Spectrum":"(137.0463, 2114.89)(138.0521, 673.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N4 O","Frequency":"1","HMP ID":"HMDB12182","LMP ID":""},{"Metabolite":"8-Iodocatechin Tetramethyl Ether","Annotations":"8-Iodocatechin Tetramethyl Ether [ C19 H21 I O6, overall=42.39, db=42.39, CAS ID=, METLIN ID=44119 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-Iodocatechin Tetramethyl Ether","Ionization mode":"-","Mass":"472.0365","Retention Time":"1.501","Score":"42.39","KEGG ID":"","MS1 Composite Spectrum":"(471.0286, 1323.1)(517.0349, 3870.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 I O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8-oxo-9,11-octadecadiynoic acid","Annotations":"8-oxo-9,11-octadecadiynoic acid [ C18 H26 O3, overall=42.53, db=42.53, METLIN ID=35848 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8-oxo-9,11-octadecadiynoic acid","Ionization mode":"-","Mass":"290.1878","Retention Time":"1.441","Score":"42.53","KEGG ID":"","MS1 Composite Spectrum":"(289.1797, 1685.27)(335.188, 723.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H26 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"8S-hydroxy-2E-Decene-4,6-diynoic acid","Annotations":"8S-hydroxy-2E-Decene-4,6-diynoic acid [ C10 H10 O3, overall=47.41, db=47.41, Lipid ID=LMFA01030710, METLIN ID=74311 ]","CAS Number":"","ChEBI ID":"","Compound Name":"8S-hydroxy-2E-Decene-4,6-diynoic acid","Ionization mode":"-","Mass":"178.0628","Retention Time":"1.34","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(177.0552, 760.32)(237.0771, 787.47)(223.061, 2339.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O3","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030710"},{"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=55.22, db=55.22, 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":"536.3335","Retention Time":"1.354","Score":"55.22","KEGG ID":"","MS1 Composite Spectrum":"(535.3263, 1544.17)(536.3324, 1173.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H46 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST01010293"},{"Metabolite":"90.9769@2.2","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"90.9769@2.2","Ionization mode":"-","Mass":"90.9769","Retention Time":"2.2","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(180.9456, 994.9)(125.9463, 4287.54)(89.9696, 5853.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"90.9771@2.271","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"90.9771@2.271","Ionization mode":"-","Mass":"90.9771","Retention Time":"2.271","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(125.9466, 4510.14)(89.9697, 5857.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"90.9772@2.138","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"90.9772@2.138","Ionization mode":"-","Mass":"90.9772","Retention Time":"2.138","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(125.9467, 2432.46)(89.9699, 5265.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"93.9356@2.381","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"93.9356@2.381","Ionization mode":"-","Mass":"93.9356","Retention Time":"2.381","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(186.8661, 611.12)(92.9282, 5849.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"940.4671@1.006","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"940.4671@1.006","Ionization mode":"-","Mass":"940.4671","Retention Time":"1.006","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(939.4599, 2669.46)(940.466, 1951.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"943.0239@2.373","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"943.0239@2.373","Ionization mode":"-","Mass":"943.0239","Retention Time":"2.373","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(942.0166, 981.63)(943.0163, 923.99)(944.0134, 1740.61)(945.0118, 1364.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"943.2143@1.012","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"943.2143@1.012","Ionization mode":"-","Mass":"943.2143","Retention Time":"1.012","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(942.2071, 1577.37)(943.2034, 1667.76)(944.203, 1288.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"944.0211@2.38","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"944.0211@2.38","Ionization mode":"-","Mass":"944.0211","Retention Time":"2.38","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(943.0139, 1322.98)(944.0117, 1243.9)(945.0096, 1251.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"944.5241@2.264","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"944.5241@2.264","Ionization mode":"-","Mass":"944.5241","Retention Time":"2.264","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(943.5168, 2097.12)(944.5132, 1565.69)(945.5106, 1722.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"95.9326@2.096","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"95.9326@2.096","Ionization mode":"-","Mass":"95.9326","Retention Time":"2.096","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(94.9253, 5336.62)(140.9312, 894.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"96.9598@0.953","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"96.9598@0.953","Ionization mode":"-","Mass":"96.9598","Retention Time":"0.953","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(95.9525, 73030.52)(96.9599, 2242.01)(97.9485, 3226.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"962.4876@1.041","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"962.4876@1.041","Ionization mode":"-","Mass":"962.4876","Retention Time":"1.041","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(961.4803, 1232.06)(962.4928, 982.66)(963.4602, 1966.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"97.9278@2.422","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"97.9278@2.422","Ionization mode":"-","Mass":"97.9278","Retention Time":"2.422","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(96.9226, 871.82)(142.9255, 3249.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"97.9281@2.09","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"97.9281@2.09","Ionization mode":"-","Mass":"97.9281","Retention Time":"2.09","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(96.9227, 1358.04)(142.9259, 2977.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"970.8449@5.721","Annotations":"","CAS Number":"","ChEBI ID":"","Compound Name":"970.8449@5.721","Ionization mode":"-","Mass":"970.8449","Retention Time":"5.721","Score":"","KEGG ID":"","MS1 Composite Spectrum":"(969.8376, 2298.01)(970.8182, 1054.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.505","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=61.22, db=61.22, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.505","Ionization mode":"-","Mass":"346.2351","Retention Time":"1.505","Score":"61.22","KEGG ID":"","MS1 Composite Spectrum":"(345.2278, 2516.19)(346.2304, 907.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.731","Annotations":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=71.81, db=71.81, Lipid ID=LMFA01040012, METLIN ID=74455 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.731","Ionization mode":"-","Mass":"346.2352","Retention Time":"1.731","Score":"71.81","KEGG ID":"","MS1 Composite Spectrum":"(345.228, 3151.72)(346.2311, 913.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H34 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040012"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=60.93, db=60.93, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid","Ionization mode":"-","Mass":"286.2137","Retention Time":"1.203","Score":"60.93","KEGG ID":"","MS1 Composite Spectrum":"(285.2064, 2445.25)(286.2097, 835.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"9-hydroxy-16-oxo-hexadecanoic acid -1.517","Annotations":"9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=46.84, db=46.84, Lipid ID=LMFA01170059, METLIN ID=74929 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-16-oxo-hexadecanoic acid -1.517","Ionization mode":"-","Mass":"286.2132","Retention Time":"1.517","Score":"46.84","KEGG ID":"","MS1 Composite Spectrum":"(285.2023, 692.57)(345.2278, 1683.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170059"},{"Metabolite":"9-hydroxy-hexadecan-1,16-dioic acid -2.198","Annotations":"9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=59.61, db=59.61, Lipid ID=LMFA01170057, METLIN ID=74927 ]","CAS Number":"","ChEBI ID":"","Compound Name":"9-hydroxy-hexadecan-1,16-dioic acid -2.198","Ionization mode":"-","Mass":"362.2301","Retention Time":"2.198","Score":"59.61","KEGG ID":"","MS1 Composite Spectrum":"(361.2229, 2397.31)(362.2264, 1123.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H30 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA01170057"},{"Metabolite":"Acamprosate -2.12","Annotations":"Acamprosate [ C5 H11 N O4 S, overall=47.16, db=47.16, CAS ID=77337-76-9, METLIN ID=753 ]","CAS Number":"77337-76-9","ChEBI ID":"","Compound Name":"Acamprosate -2.12","Ionization mode":"-","Mass":"181.0408","Retention Time":"2.12","Score":"47.16","KEGG ID":"","MS1 Composite Spectrum":"(421.0928, 705.16)(180.0339, 2103.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Acetic acid -2.748","Annotations":"Acetic acid [ C2 H4 O2, overall=47.31, db=47.31, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ]","CAS Number":"64-19-7","ChEBI ID":"","Compound Name":"Acetic acid -2.748","Ionization mode":"-","Mass":"60.0211","Retention Time":"2.748","Score":"47.31","KEGG ID":"C00033","MS1 Composite Spectrum":"(179.0563, 4015.93)(59.0137, 2452.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 O2","Frequency":"1","HMP ID":"HMDB00042","LMP ID":"LMFA01010002"},{"Metabolite":"Acetic acid -2.899","Annotations":"Acetic acid [ C2 H4 O2, overall=47.55, db=47.55, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ]","CAS Number":"64-19-7","ChEBI ID":"","Compound Name":"Acetic acid -2.899","Ionization mode":"-","Mass":"60.0212","Retention Time":"2.899","Score":"47.55","KEGG ID":"C00033","MS1 Composite Spectrum":"(179.0562, 3732.6)(59.014, 1691.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H4 O2","Frequency":"1","HMP ID":"HMDB00042","LMP ID":"LMFA01010002"},{"Metabolite":"Adenine","Annotations":"Adenine [ C5 H5 N5, overall=74.55, db=74.55, 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":"135.0547","Retention Time":"3.612","Score":"74.55","KEGG ID":"C00147","MS1 Composite Spectrum":"(134.0475, 5215.07)(135.0482, 706.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H5 N5","Frequency":"1","HMP ID":"HMDB00034","LMP ID":""},{"Metabolite":"Agavegenin A -1.162","Annotations":"Agavegenin A [ C28 H48 O6, overall=62.49, db=62.49, Lipid ID=LMST01080072, METLIN ID=84223 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Agavegenin A -1.162","Ionization mode":"-","Mass":"480.3431","Retention Time":"1.162","Score":"62.49","KEGG ID":"","MS1 Composite Spectrum":"(479.3358, 2037.27)(480.34, 502.07)(481.3492, 1036.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H48 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST01080072"},{"Metabolite":"Ala Trp Ala","Annotations":"Ala Trp Ala [ C17 H22 N4 O4, overall=60.97, db=60.97, METLIN ID=19017 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp Ala","Ionization mode":"-","Mass":"346.1644","Retention Time":"1.32","Score":"60.97","KEGG ID":"","MS1 Composite Spectrum":"(345.1571, 2546.14)(346.1594, 1013.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ala Trp Arg","Annotations":"Ala Trp Arg [ C20 H29 N7 O4, overall=58.26, db=58.26, METLIN ID=23414 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ala Trp Arg","Ionization mode":"-","Mass":"491.2478","Retention Time":"1.478","Score":"58.26","KEGG ID":"","MS1 Composite Spectrum":"(490.2405, 2778.69)(491.246, 1190.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H29 N7 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"albendazole (V)","Annotations":"albendazole (V) [ C10 H13 N3 O S, overall=72.13, db=72.13, CAS ID=80983-35-3, METLIN ID=798 ]","CAS Number":"80983-35-3","ChEBI ID":"","Compound Name":"albendazole (V)","Ionization mode":"-","Mass":"269.0837","Retention Time":"3.022","Score":"72.13","KEGG ID":"","MS1 Composite Spectrum":"(268.0765, 4185.63)(269.0793, 789.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N3 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allamandin","Annotations":"Allamandin [ C15 H16 O7, overall=61.67, db=61.67, CAS ID=51820-82-7, KEGG ID=C09766, METLIN ID=67925 ]","CAS Number":"51820-82-7","ChEBI ID":"","Compound Name":"Allamandin","Ionization mode":"-","Mass":"308.0886","Retention Time":"1.396","Score":"61.67","KEGG ID":"C09766","MS1 Composite Spectrum":"(307.0814, 2700.99)(308.0829, 701.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Allyxycarb","Annotations":"Allyxycarb [ C16 H22 N2 O2, overall=59.53, db=59.53, CAS ID=6392-46-7, KEGG ID=C18947, METLIN ID=72707 ]","CAS Number":"6392-46-7","ChEBI ID":"","Compound Name":"Allyxycarb","Ionization mode":"-","Mass":"320.1736","Retention Time":"2.41","Score":"59.53","KEGG ID":"C18947","MS1 Composite Spectrum":"(319.1664, 2294.84)(320.1689, 1001.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Antiarin","Annotations":"alpha-Antiarin [ C29 H42 O11, overall=53.15, db=53.15, CAS ID=23605-05-2, KEGG ID=C08847, METLIN ID=67223 ]","CAS Number":"23605-05-2","ChEBI ID":"","Compound Name":"alpha-Antiarin","Ionization mode":"-","Mass":"626.2912","Retention Time":"1.112","Score":"53.15","KEGG ID":"C08847","MS1 Composite Spectrum":"(625.2839, 3907.54)(626.2867, 1744.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H42 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Fluoro-beta-alanine","Annotations":"alpha-Fluoro-beta-alanine [ C3 H6 F N O2, overall=58.22, db=58.22, CAS ID=3821-81-6, KEGG ID=C16632, METLIN ID=71272 ]","CAS Number":"3821-81-6","ChEBI ID":"","Compound Name":"alpha-Fluoro-beta-alanine","Ionization mode":"-","Mass":"107.0386","Retention Time":"1.196","Score":"58.22","KEGG ID":"C16632","MS1 Composite Spectrum":"(106.0313, 8576.29)(107.0355, 1352.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 F N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"alpha-Terthienyl","Annotations":"alpha-Terthienyl [ C12 H8 S3, overall=26.85, db=26.85, CAS ID=1081-34-1, KEGG ID=C08460, METLIN ID=66993 ]","CAS Number":"1081-34-1","ChEBI ID":"","Compound Name":"alpha-Terthienyl","Ionization mode":"-","Mass":"307.9991","Retention Time":"1.214","Score":"26.85","KEGG ID":"C08460","MS1 Composite Spectrum":"(342.9695, 1059.0)(306.9901, 1255.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alteichin","Annotations":"Alteichin [ C20 H14 O6, overall=70.99, db=70.99, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ]","CAS Number":"88899-62-1","ChEBI ID":"","Compound Name":"Alteichin","Ionization mode":"-","Mass":"350.0785","Retention Time":"3.148","Score":"70.99","KEGG ID":"C10295","MS1 Composite Spectrum":"(349.0712, 3212.12)(350.0707, 726.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Alteichin -4.123","Annotations":"Alteichin [ C20 H14 O6, overall=80.64, db=80.64, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ]","CAS Number":"88899-62-1","ChEBI ID":"","Compound Name":"Alteichin -4.123","Ionization mode":"-","Mass":"350.0786","Retention Time":"4.123","Score":"80.64","KEGG ID":"C10295","MS1 Composite Spectrum":"(349.0713, 3708.15)(350.0734, 835.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Amisulbrom","Annotations":"Amisulbrom [ C13 H13 Br F N5 O4 S2, overall=57.98, db=57.98, CAS ID=348635-87-0, KEGG ID=C18581, METLIN ID=72383 ]","CAS Number":"348635-87-0","ChEBI ID":"","Compound Name":"Amisulbrom","Ionization mode":"-","Mass":"510.9638","Retention Time":"0.762","Score":"57.98","KEGG ID":"C18581","MS1 Composite Spectrum":"(509.9565, 2097.31)(510.9576, 886.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 Br F N5 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"AMPA","Annotations":"AMPA [ C7 H10 N2 O4, overall=22.72, db=22.72, CAS ID=77521-29-0, KEGG ID=C13672, METLIN ID=69625 ]","CAS Number":"77521-29-0","ChEBI ID":"","Compound Name":"AMPA","Ionization mode":"-","Mass":"186.0623","Retention Time":"1.697","Score":"22.72","KEGG ID":"C13672","MS1 Composite Spectrum":"(417.1237, 1303.06)(185.0543, 966.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Anibine -6.026","Annotations":"Anibine [ C11 H9 N O3, overall=49.55, db=49.55, CAS ID=643-91-4, KEGG ID=C10127, METLIN ID=68135 ]","CAS Number":"643-91-4","ChEBI ID":"","Compound Name":"Anibine -6.026","Ionization mode":"-","Mass":"249.0621","Retention Time":"6.026","Score":"49.55","KEGG ID":"C10127","MS1 Composite Spectrum":"(248.0548, 2227.04)(249.0601, 898.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aralionine A","Annotations":"Aralionine A [ C34 H38 N4 O5, overall=72.48, db=72.48, CAS ID=21761-48-8, KEGG ID=C09999, METLIN ID=68078 ]","CAS Number":"21761-48-8","ChEBI ID":"","Compound Name":"Aralionine A","Ionization mode":"-","Mass":"582.2856","Retention Time":"0.924","Score":"72.48","KEGG ID":"C09999","MS1 Composite Spectrum":"(581.2783, 2271.23)(582.2804, 759.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Glu Gly -2.217","Annotations":"Arg Glu Gly [ C13 H24 N6 O6, overall=59.40, db=59.40, METLIN ID=20363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Glu Gly -2.217","Ionization mode":"-","Mass":"360.1777","Retention Time":"2.217","Score":"59.4","KEGG ID":"","MS1 Composite Spectrum":"(359.1705, 3639.98)(360.1703, 951.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H24 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Arg Trp Trp","Annotations":"Arg Trp Trp [ C28 H34 N8 O4, overall=66.92, db=66.92, METLIN ID=19915 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Arg Trp Trp","Ionization mode":"-","Mass":"546.2677","Retention Time":"1.24","Score":"66.92","KEGG ID":"","MS1 Composite Spectrum":"(545.2604, 2639.48)(546.2632, 912.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H34 N8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine -2.787","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=47.14, db=47.14, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine -2.787","Ionization mode":"-","Mass":"262.1682","Retention Time":"2.787","Score":"47.14","KEGG ID":"C10754","MS1 Composite Spectrum":"(261.1612, 2968.03)(307.1654, 1766.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Argyrolobine -2.971","Annotations":"Argyrolobine [ C15 H22 N2 O2, overall=56.48, db=56.48, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ]","CAS Number":"6871-18-7","ChEBI ID":"","Compound Name":"Argyrolobine -2.971","Ionization mode":"-","Mass":"262.1679","Retention Time":"2.971","Score":"56.48","KEGG ID":"C10754","MS1 Composite Spectrum":"(261.1606, 1796.63)(262.1626, 802.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Artemetin","Annotations":"Artemetin [ C20 H20 O8, overall=73.16, db=73.16, Lipid ID=LMPK12113017, METLIN ID=51429 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Artemetin","Ionization mode":"-","Mass":"388.1157","Retention Time":"2.589","Score":"73.16","KEGG ID":"","MS1 Composite Spectrum":"(387.1084, 2413.41)(388.112, 723.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113017"},{"Metabolite":"Asn Asp Tyr","Annotations":"Asn Asp Tyr [ C17 H22 N4 O8, overall=52.58, db=52.58, METLIN ID=19004 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn Asp Tyr","Ionization mode":"-","Mass":"410.1447","Retention Time":"1.118","Score":"52.58","KEGG ID":"","MS1 Composite Spectrum":"(409.1374, 3055.34)(410.1517, 1021.56)(411.1339, 2083.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asn His Ile","Annotations":"Asn His Ile [ C16 H26 N6 O5, overall=64.73, db=64.73, METLIN ID=19790 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asn His Ile","Ionization mode":"-","Mass":"382.1987","Retention Time":"2.745","Score":"64.73","KEGG ID":"","MS1 Composite Spectrum":"(381.1914, 4338.68)(382.1944, 762.13)(383.1841, 701.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Phe Lys","Annotations":"Asp Phe Lys [ C19 H28 N4 O6, overall=36.18, db=36.18, METLIN ID=18300 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Phe Lys","Ionization mode":"-","Mass":"408.2048","Retention Time":"1.47","Score":"36.18","KEGG ID":"","MS1 Composite Spectrum":"(443.1723, 951.6)(407.1978, 2446.65)(408.2005, 906.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp Pro Gln","Annotations":"Asp Pro Gln [ C14 H22 N4 O7, overall=72.42, db=72.42, METLIN ID=16213 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp Pro Gln","Ionization mode":"-","Mass":"358.1479","Retention Time":"4.09","Score":"72.42","KEGG ID":"","MS1 Composite Spectrum":"(357.1407, 2541.23)(358.1453, 602.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Aspidinol -1.513","Annotations":"Aspidinol [ C12 H16 O4, overall=45.69, db=45.69, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ]","CAS Number":"519-40-4","ChEBI ID":"","Compound Name":"Aspidinol -1.513","Ionization mode":"-","Mass":"224.1049","Retention Time":"1.513","Score":"45.69","KEGG ID":"C10673","MS1 Composite Spectrum":"(447.2041, 1041.46)(223.0981, 673.44)(269.1024, 1896.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp-Lys-OH","Annotations":"Asp-Lys-OH [ C15 H19 N3 O8, overall=55.95, db=55.95, METLIN ID=65278 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp-Lys-OH","Ionization mode":"-","Mass":"415.1227","Retention Time":"1.492","Score":"55.95","KEGG ID":"","MS1 Composite Spectrum":"(414.1154, 2278.88)(415.122, 737.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Asp-Met-OH","Annotations":"Asp-Met-OH [ C14 H16 N2 O8 S, overall=57.82, db=57.82, METLIN ID=65198 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Asp-Met-OH","Ionization mode":"-","Mass":"418.0665","Retention Time":"1.185","Score":"57.82","KEGG ID":"","MS1 Composite Spectrum":"(417.0592, 3300.7)(418.0679, 399.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 N2 O8 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Auranofin","Annotations":"Auranofin [ C20 H34 Au O9 P S, overall=26.54, db=26.54, CAS ID=34031-32-8, KEGG ID=C06836, METLIN ID=1170 ]","CAS Number":"34031-32-8","ChEBI ID":"","Compound Name":"Auranofin","Ionization mode":"-","Mass":"724.1371","Retention Time":"1.039","Score":"26.54","KEGG ID":"C06836","MS1 Composite Spectrum":"(723.1298, 1648.13)(724.1202, 699.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H34 Au O9 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bacterio-chlorophyll b","Annotations":"Bacterio-chlorophyll b [ C55 H72 Mg N4 O6, overall=57.33, db=57.33, CAS ID=, KEGG ID=C11243, METLIN ID=63980 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bacterio-chlorophyll b","Ionization mode":"-","Mass":"908.5309","Retention Time":"1.518","Score":"57.33","KEGG ID":"C11243","MS1 Composite Spectrum":"(907.5236, 1975.85)(908.528, 1047.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H72 Mg N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline -2.954","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=81.46, db=81.46, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline -2.954","Ionization mode":"-","Mass":"306.1576","Retention Time":"2.954","Score":"81.46","KEGG ID":"C10755","MS1 Composite Spectrum":"(305.1503, 9053.95)(306.1534, 2023.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline -3.629","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=72.04, db=72.04, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline -3.629","Ionization mode":"-","Mass":"306.1577","Retention Time":"3.629","Score":"72.04","KEGG ID":"C10755","MS1 Composite Spectrum":"(305.1504, 2472.14)(306.1541, 678.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Baptifoline -3.72","Annotations":"Baptifoline [ C15 H20 N2 O2, overall=66.16, db=66.16, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ]","CAS Number":"732-50-3","ChEBI ID":"","Compound Name":"Baptifoline -3.72","Ionization mode":"-","Mass":"260.152","Retention Time":"3.72","Score":"66.16","KEGG ID":"C10755","MS1 Composite Spectrum":"(259.1448, 2652.98)(260.1482, 798.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Barbatoflavan -1.032","Annotations":"Barbatoflavan [ C24 H28 O13, overall=51.55, db=51.55, Lipid ID=LMPK12020150, METLIN ID=47366 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Barbatoflavan -1.032","Ionization mode":"-","Mass":"570.1588","Retention Time":"1.032","Score":"51.55","KEGG ID":"","MS1 Composite Spectrum":"(569.1515, 2069.46)(570.1581, 1058.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H28 O13","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020150"},{"Metabolite":"bayogenin 3-O-cellobioside -1.045","Annotations":"bayogenin 3-O-cellobioside [ C42 H68 O15, overall=65.34, db=65.34, KEGG ID=C08932, METLIN ID=53777 ]","CAS Number":"","ChEBI ID":"","Compound Name":"bayogenin 3-O-cellobioside -1.045","Ionization mode":"-","Mass":"812.4556","Retention Time":"1.045","Score":"65.34","KEGG ID":"C08932","MS1 Composite Spectrum":"(811.4483, 2331.63)(812.4511, 1094.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H68 O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Beclomethasone dipropionate -1.713","Annotations":"Beclomethasone dipropionate [ C28 H37 Cl O7, overall=58.52, db=58.52, CAS ID=5534-09-8, KEGG ID=C07813, METLIN ID=1247 ]","CAS Number":"9/8/5534","ChEBI ID":"","Compound Name":"Beclomethasone dipropionate -1.713","Ionization mode":"-","Mass":"520.2234","Retention Time":"1.713","Score":"58.52","KEGG ID":"C07813","MS1 Composite Spectrum":"(519.2161, 1705.45)(520.2198, 805.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H37 Cl O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benfuresate","Annotations":"Benfuresate [ C12 H16 O4 S, overall=76.10, db=76.10, CAS ID=68505-69-1, KEGG ID=C18452, METLIN ID=72258 ]","CAS Number":"68505-69-1","ChEBI ID":"","Compound Name":"Benfuresate","Ionization mode":"-","Mass":"256.0771","Retention Time":"5.85","Score":"76.1","KEGG ID":"C18452","MS1 Composite Spectrum":"(255.0698, 4134.27)(256.073, 647.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H16 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benodanil","Annotations":"Benodanil [ C13 H10 I N O, overall=41.04, db=41.04, CAS ID=15310-01-7, KEGG ID=C18907, METLIN ID=72668 ]","CAS Number":"15310-01-7","ChEBI ID":"","Compound Name":"Benodanil","Ionization mode":"-","Mass":"368.9891","Retention Time":"1.252","Score":"41.04","KEGG ID":"C18907","MS1 Composite Spectrum":"(367.9818, 3360.19)(368.984, 1490.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H10 I N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benoxacor -2.357","Annotations":"Benoxacor [ C11 H11 Cl2 N O2, overall=47.62, db=47.62, CAS ID=98730-04-2, KEGG ID=C10964, METLIN ID=68728 ]","CAS Number":"98730-04-2","ChEBI ID":"","Compound Name":"Benoxacor -2.357","Ionization mode":"-","Mass":"259.017","Retention Time":"2.357","Score":"47.62","KEGG ID":"C10964","MS1 Composite Spectrum":"(258.0105, 991.7)(304.0149, 1788.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 Cl2 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benoxacor -2.492","Annotations":"Benoxacor [ C11 H11 Cl2 N O2, overall=36.37, db=36.37, CAS ID=98730-04-2, KEGG ID=C10964, METLIN ID=68728 ]","CAS Number":"98730-04-2","ChEBI ID":"","Compound Name":"Benoxacor -2.492","Ionization mode":"-","Mass":"319.0356","Retention Time":"2.492","Score":"36.37","KEGG ID":"C10964","MS1 Composite Spectrum":"(318.0283, 3173.93)(319.03, 919.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 Cl2 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benquinox","Annotations":"Benquinox [ C13 H11 N3 O2, overall=64.83, db=64.83, CAS ID=495-73-8, KEGG ID=C18924, METLIN ID=72685 ]","CAS Number":"495-73-8","ChEBI ID":"","Compound Name":"Benquinox","Ionization mode":"-","Mass":"301.1061","Retention Time":"2.052","Score":"64.83","KEGG ID":"C18924","MS1 Composite Spectrum":"(300.0988, 2552.19)(301.1013, 798.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H11 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Benzal chloride -7.327","Annotations":"Benzal chloride [ C7 H6 Cl2, overall=50.46, db=50.46, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ]","CAS Number":"98-87-3","ChEBI ID":"","Compound Name":"Benzal chloride -7.327","Ionization mode":"-","Mass":"159.9859","Retention Time":"7.327","Score":"50.46","KEGG ID":"C19165","MS1 Composite Spectrum":"(158.9786, 5872.22)(159.9804, 1292.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 Cl2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bestatin -3.302","Annotations":"Bestatin [ C16 H24 N2 O4, overall=63.97, db=63.97, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ]","CAS Number":"65391-42-6","ChEBI ID":"","Compound Name":"Bestatin -3.302","Ionization mode":"-","Mass":"308.1732","Retention Time":"3.302","Score":"63.97","KEGG ID":"C00732","MS1 Composite Spectrum":"(307.1659, 1837.82)(308.1681, 575.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol","Annotations":"Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol [ C47 H82 N2 O22 P2, overall=51.45, db=51.45, KEGG ID=C05860, METLIN ID=62413, HMP ID=HMDB11673 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol","Ionization mode":"-","Mass":"1088.4806","Retention Time":"5.702","Score":"51.45","KEGG ID":"C05860","MS1 Composite Spectrum":"(1087.4733, 2619.21)(1088.4742, 750.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H82 N2 O22 P2","Frequency":"1","HMP ID":"HMDB11673","LMP ID":""},{"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=54.16, db=54.16, KEGG ID=C04830, METLIN ID=66264 ]","CAS Number":"","ChEBI ID":"","Compound Name":"beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol","Ionization mode":"-","Mass":"1337.7686","Retention Time":"5.675","Score":"54.16","KEGG ID":"C04830","MS1 Composite Spectrum":"(1336.7614, 5888.66)(1337.7603, 1784.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C69 H115 N O17 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"beta-Snyderol","Annotations":"beta-Snyderol [ C15 H25 Br O, overall=59.20, db=59.20, CAS ID=59403-81-5, KEGG ID=C17179, METLIN ID=71601 ]","CAS Number":"59403-81-5","ChEBI ID":"","Compound Name":"beta-Snyderol","Ionization mode":"-","Mass":"360.1298","Retention Time":"2.94","Score":"59.2","KEGG ID":"C17179","MS1 Composite Spectrum":"(359.1225, 4609.93)(360.1257, 1394.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 Br O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bicalutamide","Annotations":"Bicalutamide [ C18 H14 F4 N2 O4 S, overall=51.81, db=51.81, CAS ID=90357-06-5, KEGG ID=C08160, METLIN ID=557 ]","CAS Number":"90357-06-5","ChEBI ID":"","Compound Name":"Bicalutamide","Ionization mode":"-","Mass":"430.0579","Retention Time":"0.984","Score":"51.81","KEGG ID":"C08160","MS1 Composite Spectrum":"(429.0506, 1843.66)(430.063, 644.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 F4 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bifonazole","Annotations":"Bifonazole [ C22 H18 N2, overall=65.44, db=65.44, CAS ID=60628-96-8, METLIN ID=43556 ]","CAS Number":"60628-96-8","ChEBI ID":"","Compound Name":"Bifonazole","Ionization mode":"-","Mass":"356.1503","Retention Time":"2.453","Score":"65.44","KEGG ID":"","MS1 Composite Spectrum":"(355.143, 2762.1)(356.1587, 885.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H18 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BILA 2185BS","Annotations":"BILA 2185BS [ C35 H46 N4 O4 S, overall=63.09, db=63.09, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ]","CAS Number":"154612-58-5","ChEBI ID":"","Compound Name":"BILA 2185BS","Ionization mode":"-","Mass":"618.3247","Retention Time":"1.207","Score":"63.09","KEGG ID":"C15657","MS1 Composite Spectrum":"(617.3175, 3401.86)(618.322, 1050.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H46 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bisindolylmaleimide I -0.988","Annotations":"Bisindolylmaleimide I [ C25 H24 N4 O2, overall=71.19, db=71.19, CAS ID=133052-90-1, KEGG ID=C11238, METLIN ID=45523 ]","CAS Number":"133052-90-1","ChEBI ID":"","Compound Name":"Bisindolylmaleimide I -0.988","Ionization mode":"-","Mass":"412.1898","Retention Time":"0.988","Score":"71.19","KEGG ID":"C11238","MS1 Composite Spectrum":"(411.1825, 2406.6)(412.1875, 867.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bisulfite","Annotations":"Bisulfite [ H2 O3 S, overall=55.02, db=55.02, KEGG ID=C11481, METLIN ID=6808, HMP ID=HMDB01033 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Bisulfite","Ionization mode":"-","Mass":"81.9728","Retention Time":"2.261","Score":"55.02","KEGG ID":"C11481","MS1 Composite Spectrum":"(80.9655, 3583.87)(81.9642, 962.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"H2 O3 S","Frequency":"1","HMP ID":"HMDB01033","LMP ID":""},{"Metabolite":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe","Annotations":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=71.08, db=71.08, METLIN ID=65475 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe","Ionization mode":"-","Mass":"608.3188","Retention Time":"3.395","Score":"71.08","KEGG ID":"","MS1 Composite Spectrum":"(643.2861, 1004.01)(607.3121, 2504.77)(608.3152, 843.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H44 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"brinzolamide","Annotations":"brinzolamide [ C12 H21 N3 O5 S3, overall=31.18, db=31.18, CAS ID=138890-62-7, KEGG ID=C07760, METLIN ID=3938 ]","CAS Number":"138890-62-7","ChEBI ID":"","Compound Name":"brinzolamide","Ionization mode":"-","Mass":"383.0648","Retention Time":"1.967","Score":"31.18","KEGG ID":"C07760","MS1 Composite Spectrum":"(382.0575, 2156.02)(383.07, 717.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N3 O5 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bromacil","Annotations":"Bromacil [ C9 H13 Br N2 O2, overall=41.01, db=41.01, CAS ID=314-40-9, KEGG ID=C10911, METLIN ID=68680 ]","CAS Number":"314-40-9","ChEBI ID":"","Compound Name":"Bromacil","Ionization mode":"-","Mass":"260.0157","Retention Time":"2.349","Score":"41.01","KEGG ID":"C10911","MS1 Composite Spectrum":"(259.0101, 3110.62)(305.0113, 1466.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Br N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bromobutide","Annotations":"Bromobutide [ C15 H22 Br N O, overall=48.84, db=48.84, CAS ID=74712-19-9, KEGG ID=C14568, METLIN ID=70163 ]","CAS Number":"74712-19-9","ChEBI ID":"","Compound Name":"Bromobutide","Ionization mode":"-","Mass":"371.1068","Retention Time":"0.851","Score":"48.84","KEGG ID":"C14568","MS1 Composite Spectrum":"(370.0995, 2579.3)(371.1139, 1145.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 Br N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bromophos-ethyl -6.239","Annotations":"Bromophos-ethyl [ C10 H12 Br Cl2 O3 P S, overall=50.48, db=50.48, CAS ID=4824-78-6, KEGG ID=C18966, METLIN ID=72725 ]","CAS Number":"4824-78-6","ChEBI ID":"","Compound Name":"Bromophos-ethyl -6.239","Ionization mode":"-","Mass":"391.8779","Retention Time":"6.239","Score":"50.48","KEGG ID":"C18966","MS1 Composite Spectrum":"(390.8707, 3999.62)(391.8716, 1105.88)(392.874, 1110.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 Br Cl2 O3 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Brugine","Annotations":"Brugine [ C12 H19 N O2 S2, overall=59.39, db=59.39, CAS ID=14912-30-2, KEGG ID=C10849, METLIN ID=68628 ]","CAS Number":"14912-30-2","ChEBI ID":"","Compound Name":"Brugine","Ionization mode":"-","Mass":"319.091","Retention Time":"1.499","Score":"59.39","KEGG ID":"C10849","MS1 Composite Spectrum":"(318.0837, 2003.32)(319.0867, 1256.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 N O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Bryotoxin A","Annotations":"Bryotoxin A [ C32 H42 O12, overall=51.81, db=51.81, CAS ID=101329-50-4, KEGG ID=C08853, METLIN ID=67227 ]","CAS Number":"101329-50-4","ChEBI ID":"","Compound Name":"Bryotoxin A","Ionization mode":"-","Mass":"618.2645","Retention Time":"1.36","Score":"51.81","KEGG ID":"C08853","MS1 Composite Spectrum":"(617.2572, 1839.04)(618.2681, 987.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H42 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Butopyronoxyl -1.455","Annotations":"Butopyronoxyl [ C12 H18 O4, overall=73.30, db=73.30, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ]","CAS Number":"532-34-3","ChEBI ID":"","Compound Name":"Butopyronoxyl -1.455","Ionization mode":"-","Mass":"226.1205","Retention Time":"1.455","Score":"73.3","KEGG ID":"C19142","MS1 Composite Spectrum":"(451.2318, 826.46)(225.1134, 4032.3)(226.1175, 851.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"BW 246C","Annotations":"BW 246C [ C19 H32 N2 O5, overall=59.10, db=59.10, CAS ID=65705-83-1, METLIN ID=45417 ]","CAS Number":"65705-83-1","ChEBI ID":"","Compound Name":"BW 246C","Ionization mode":"-","Mass":"368.2319","Retention Time":"1.117","Score":"59.1","KEGG ID":"","MS1 Composite Spectrum":"(367.2247, 2477.02)(368.231, 761.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H32 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H Cl2 N4 O2","Annotations":"[ C10 H Cl2 N4 O2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H Cl2 N4 O2","Ionization mode":"-","Mass":"278.946","Retention Time":"3.086","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(277.9403, 1980.34)(323.9416, 1117.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H Cl2 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H11 Cl2 N5 O9 S2","Annotations":"[ C10 H11 Cl2 N5 O9 S2, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H11 Cl2 N5 O9 S2","Ionization mode":"-","Mass":"478.938","Retention Time":"1.428","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(513.907, 1294.07)(477.9311, 785.51)(478.9294, 958.26)(479.9282, 1224.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 Cl2 N5 O9 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H20 O S4 -2.862","Annotations":"[ C10 H20 O S4, overall=34.94, db=0.00, mfg=69.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H20 O S4 -2.862","Ionization mode":"-","Mass":"284.0373","Retention Time":"2.862","Score":"34.94","KEGG ID":"","MS1 Composite Spectrum":"(319.0067, 4484.6)(283.0299, 4859.45)(284.035, 1114.78)(285.0387, 912.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H28 Cl N12 O S3","Annotations":"[ C10 H28 Cl N12 O S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H28 Cl N12 O S3","Ionization mode":"-","Mass":"463.1339","Retention Time":"1.384","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(498.1023, 1999.81)(499.1047, 550.23)(462.1287, 1615.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H28 Cl N12 O S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H3 Cl2 N2 O3","Annotations":"[ C10 H3 Cl2 N2 O3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H3 Cl2 N2 O3","Ionization mode":"-","Mass":"268.9523","Retention Time":"2.89","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(303.9217, 5545.01)(304.9242, 980.17)(267.9448, 997.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H3 Cl2 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 Cl2 N O3 S4","Annotations":"[ C10 H4 Cl2 N O3 S4, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 Cl2 N O3 S4","Ionization mode":"-","Mass":"383.8467","Retention Time":"5.776","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(382.8408, 1113.86)(802.6597, 1272.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 Cl2 N O3 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 N S","Annotations":"[ C10 H4 N S, overall=33.34, db=0.00, mfg=66.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 N S","Ionization mode":"-","Mass":"170.0073","Retention Time":"1.351","Score":"33.34","KEGG ID":"","MS1 Composite Spectrum":"(169.0, 6396.39)(170.0011, 1114.17)(215.0047, 1025.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H4 O4 -2.322","Annotations":"[ C10 H4 O4, overall=41.24, db=0.00, mfg=82.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H4 O4 -2.322","Ionization mode":"-","Mass":"188.0113","Retention Time":"2.322","Score":"41.24","KEGG ID":"","MS1 Composite Spectrum":"(375.0159, 566.21)(187.0042, 1829.2)(233.0095, 8192.06)(234.0119, 1222.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H6 O2 S3 -2.393","Annotations":"[ C10 H6 O2 S3, overall=38.08, db=0.00, mfg=76.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H6 O2 S3 -2.393","Ionization mode":"-","Mass":"253.9529","Retention Time":"2.393","Score":"38.08","KEGG ID":"","MS1 Composite Spectrum":"(252.945, 2761.16)(253.9467, 1187.73)(298.9518, 2569.59)(299.956, 614.02)(300.9499, 606.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H6 O2 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H8 O3 S3","Annotations":"[ C10 H8 O3 S3, overall=40.36, db=0.00, mfg=80.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H8 O3 S3","Ionization mode":"-","Mass":"271.9646","Retention Time":"3.713","Score":"40.36","KEGG ID":"","MS1 Composite Spectrum":"(270.9574, 4811.18)(271.9564, 833.47)(272.9561, 853.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O3 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C10 H9 Cl N3 S","Annotations":"[ C10 H9 Cl N3 S, overall=30.59, db=0.00, mfg=61.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C10 H9 Cl N3 S","Ionization mode":"-","Mass":"238.0174","Retention Time":"1.335","Score":"30.59","KEGG ID":"","MS1 Composite Spectrum":"(237.0102, 2464.69)(238.0188, 629.54)(239.015, 939.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 Cl N3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H10 Cl O3 S2","Annotations":"[ C11 H10 Cl O3 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H10 Cl O3 S2","Ionization mode":"-","Mass":"288.9764","Retention Time":"2.371","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(323.9466, 1759.44)(324.9517, 787.36)(287.9687, 1739.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 Cl O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H10 N4 O3 S4","Annotations":"[ C11 H10 N4 O3 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H10 N4 O3 S4","Ionization mode":"-","Mass":"373.9646","Retention Time":"3.17","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(408.933, 1644.63)(372.9585, 1648.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N4 O3 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H10 N5 O S","Annotations":"[ C11 H10 N5 O S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H10 N5 O S","Ionization mode":"-","Mass":"260.0644","Retention Time":"0.738","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(295.03, 739.04)(259.0576, 3294.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N5 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H12 Cl2 N3 S2","Annotations":"[ C11 H12 Cl2 N3 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H12 Cl2 N3 S2","Ionization mode":"-","Mass":"319.9817","Retention Time":"2.215","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(318.9777, 927.35)(364.9787, 1850.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 Cl2 N3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H16 Cl2 N2 O5 S2","Annotations":"[ C11 H16 Cl2 N2 O5 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H16 Cl2 N2 O5 S2","Ionization mode":"-","Mass":"389.987","Retention Time":"2.219","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(388.9805, 1181.89)(434.982, 882.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 Cl2 N2 O5 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H18 N3 O2 S2","Annotations":"[ C11 H18 N3 O2 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H18 N3 O2 S2","Ionization mode":"-","Mass":"288.0842","Retention Time":"1.772","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(323.0537, 1178.44)(287.0768, 886.3)(333.0825, 848.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 N3 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H2 Cl N2 O10","Annotations":"[ C11 H2 Cl N2 O10, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H2 Cl N2 O10","Ionization mode":"-","Mass":"356.9404","Retention Time":"1.59","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(391.9099, 3666.04)(355.9325, 962.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H2 Cl N2 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H2 Cl2 N O2 S2","Annotations":"[ C11 H2 Cl2 N O2 S2, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H2 Cl2 N O2 S2","Ionization mode":"-","Mass":"313.8902","Retention Time":"7.244","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(312.883, 1115.46)(358.8885, 1143.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H2 Cl2 N O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H24 N2 S","Annotations":"[ C11 H24 N2 S, overall=35.11, db=0.00, mfg=70.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H24 N2 S","Ionization mode":"-","Mass":"216.1669","Retention Time":"1.194","Score":"35.11","KEGG ID":"","MS1 Composite Spectrum":"(215.1596, 9570.24)(216.1635, 1618.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H24 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H3 Cl3 N5","Annotations":"[ C11 H3 Cl3 N5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H3 Cl3 N5","Ionization mode":"-","Mass":"309.9442","Retention Time":"1.346","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(664.8845, 1021.81)(308.9381, 1471.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H3 Cl3 N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H3 Cl3 N6 O S3","Annotations":"[ C11 H3 Cl3 N6 O S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H3 Cl3 N6 O S3","Ionization mode":"-","Mass":"435.8568","Retention Time":"5.768","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(434.8523, 728.73)(906.6799, 1238.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H3 Cl3 N6 O S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H3 N O2 S2","Annotations":"[ C11 H3 N O2 S2, overall=25.63, db=0.00, mfg=51.27 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H3 N O2 S2","Ionization mode":"-","Mass":"244.9597","Retention Time":"1.112","Score":"25.63","KEGG ID":"","MS1 Composite Spectrum":"(243.9524, 2529.1)(244.9633, 580.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H3 N O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H3 N O4 S3","Annotations":"[ C11 H3 N O4 S3, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H3 N O4 S3","Ionization mode":"-","Mass":"308.9224","Retention Time":"2.92","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(343.8919, 2314.29)(307.9149, 1166.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H3 N O4 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H30 N12 O2 S","Annotations":"[ C11 H30 N12 O2 S, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H30 N12 O2 S","Ionization mode":"-","Mass":"394.2344","Retention Time":"1.369","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(393.2272, 1682.22)(453.2475, 682.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H30 N12 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H4 N4 O6","Annotations":"[ C11 H4 N4 O6, overall=41.68, db=0.00, mfg=83.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H4 N4 O6","Ionization mode":"-","Mass":"288.0136","Retention Time":"3.086","Score":"41.68","KEGG ID":"","MS1 Composite Spectrum":"(287.0064, 6045.38)(288.0089, 654.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H4 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H7 Cl N O11","Annotations":"[ C11 H7 Cl N O11, overall=40.07, db=0.00, mfg=80.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H7 Cl N O11","Ionization mode":"-","Mass":"363.9688","Retention Time":"1.409","Score":"40.07","KEGG ID":"","MS1 Composite Spectrum":"(362.9616, 7592.91)(363.9659, 1232.09)(364.9652, 3206.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H7 Cl N O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H7 N5 S","Annotations":"[ C11 H7 N5 S, overall=47.02, db=0.00, mfg=94.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H7 N5 S","Ionization mode":"-","Mass":"241.0414","Retention Time":"1.03","Score":"47.02","KEGG ID":"","MS1 Composite Spectrum":"(240.0341, 12068.14)(241.0366, 2070.64)(242.0298, 687.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H7 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C11 H8 Cl3 N5 S3","Annotations":"[ C11 H8 Cl3 N5 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C11 H8 Cl3 N5 S3","Ionization mode":"-","Mass":"410.8997","Retention Time":"2.917","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(445.8687, 2136.87)(409.8935, 829.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H8 Cl3 N5 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H13 Cl N2 O2 S4","Annotations":"[ C12 H13 Cl N2 O2 S4, overall=34.49, db=0.00, mfg=68.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H13 Cl N2 O2 S4","Ionization mode":"-","Mass":"379.9536","Retention Time":"1.2","Score":"34.49","KEGG ID":"","MS1 Composite Spectrum":"(378.9463, 4734.97)(379.944, 1185.14)(380.947, 2688.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 Cl N2 O2 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H13 N S3","Annotations":"[ C12 H13 N S3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H13 N S3","Ionization mode":"-","Mass":"267.0192","Retention Time":"1.442","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(579.0345, 1435.67)(266.0137, 998.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H18 Cl2 O8","Annotations":"[ C12 H18 Cl2 O8, overall=49.52, db=0.00, mfg=99.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H18 Cl2 O8","Ionization mode":"-","Mass":"360.0377","Retention Time":"1.429","Score":"49.52","KEGG ID":"","MS1 Composite Spectrum":"(395.0071, 44186.93)(396.0111, 6375.59)(397.0044, 43392.75)(398.0079, 6234.55)(399.0021, 13631.68)(400.0048, 2367.9)(401.0003, 1964.16)(359.0317, 1294.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 Cl2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H18 Cl3 O","Annotations":"[ C12 H18 Cl3 O, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H18 Cl3 O","Ionization mode":"-","Mass":"283.0408","Retention Time":"2.92","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(318.009, 2281.18)(282.0351, 2066.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 Cl3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 Cl N4","Annotations":"[ C12 H2 Cl N4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 Cl N4","Ionization mode":"-","Mass":"236.9972","Retention Time":"2.357","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(235.9902, 1446.78)(281.995, 1557.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 Cl N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 N O2 -1.617","Annotations":"[ C12 H2 N O2, overall=41.60, db=0.00, mfg=83.20 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 N O2 -1.617","Ionization mode":"-","Mass":"192.0092","Retention Time":"1.617","Score":"41.6","KEGG ID":"","MS1 Composite Spectrum":"(191.0019, 5667.39)(192.006, 710.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H2 N O2 S5 -6.092","Annotations":"[ C12 H2 N O2 S5, overall=37.70, db=0.00, mfg=75.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H2 N O2 S5 -6.092","Ionization mode":"-","Mass":"351.8675","Retention Time":"6.092","Score":"37.7","KEGG ID":"","MS1 Composite Spectrum":"(350.8602, 4118.91)(351.8626, 336.78)(352.8595, 625.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H2 N O2 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H20 Cl2 N9 O7","Annotations":"[ C12 H20 Cl2 N9 O7, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H20 Cl2 N9 O7","Ionization mode":"-","Mass":"472.0861","Retention Time":"2.931","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(507.0549, 1271.38)(471.079, 3869.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 Cl2 N9 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H26 Cl2 N7 S","Annotations":"[ C12 H26 Cl2 N7 S, overall=40.14, db=0.00, mfg=80.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H26 Cl2 N7 S","Ionization mode":"-","Mass":"370.1339","Retention Time":"2.452","Score":"40.14","KEGG ID":"","MS1 Composite Spectrum":"(369.1267, 6204.44)(370.1285, 1243.75)(371.1255, 3453.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 Cl2 N7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H3 N O5 S3","Annotations":"[ C12 H3 N O5 S3, overall=30.16, db=0.00, mfg=60.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H3 N O5 S3","Ionization mode":"-","Mass":"336.9178","Retention Time":"1.195","Score":"30.16","KEGG ID":"","MS1 Composite Spectrum":"(335.9105, 33790.96)(336.9134, 6698.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H3 N O5 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H4 N4 O3","Annotations":"[ C12 H4 N4 O3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H4 N4 O3","Ionization mode":"-","Mass":"252.0301","Retention Time":"1.107","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(503.0494, 699.41)(251.0232, 2475.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H4 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H4 N5 O8","Annotations":"[ C12 H4 N5 O8, overall=39.19, db=0.00, mfg=78.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H4 N5 O8","Ionization mode":"-","Mass":"346.0053","Retention Time":"7.794","Score":"39.19","KEGG ID":"","MS1 Composite Spectrum":"(344.998, 7443.56)(346.0, 1438.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H4 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H7 N6 O4","Annotations":"[ C12 H7 N6 O4, overall=41.00, db=0.00, mfg=82.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H7 N6 O4","Ionization mode":"-","Mass":"299.0535","Retention Time":"1.194","Score":"41","KEGG ID":"","MS1 Composite Spectrum":"(298.0462, 9649.46)(299.049, 1128.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H7 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H7 S4","Annotations":"[ C12 H7 S4, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H7 S4","Ionization mode":"-","Mass":"278.9436","Retention Time":"7.258","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(277.9368, 1511.65)(323.9412, 2369.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H7 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H8 Cl3 N4 O4","Annotations":"[ C12 H8 Cl3 N4 O4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H8 Cl3 N4 O4","Ionization mode":"-","Mass":"376.9589","Retention Time":"5.425","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(411.9305, 873.23)(375.9505, 1662.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 Cl3 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C12 H8 N2 O","Annotations":"[ C12 H8 N2 O, overall=31.15, db=0.00, mfg=62.29 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C12 H8 N2 O","Ionization mode":"-","Mass":"196.0631","Retention Time":"1.19","Score":"31.15","KEGG ID":"","MS1 Composite Spectrum":"(195.0558, 3566.47)(196.0587, 1010.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 Cl N O3","Annotations":"[ C13 Cl N O3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 Cl N O3","Ionization mode":"-","Mass":"252.9567","Retention Time":"2.212","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(251.9494, 1739.48)(311.9704, 604.36)(297.9549, 1686.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 Cl N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 Cl2 N2 O3 S2","Annotations":"[ C13 Cl2 N2 O3 S2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 Cl2 N2 O3 S2","Ionization mode":"-","Mass":"365.8764","Retention Time":"5.777","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(364.8696, 3190.49)(766.715, 739.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 Cl2 N2 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H11 Cl N5","Annotations":"[ C13 H11 Cl N5, overall=33.23, db=0.00, mfg=66.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H11 Cl N5","Ionization mode":"-","Mass":"272.0724","Retention Time":"2.105","Score":"33.23","KEGG ID":"","MS1 Composite Spectrum":"(271.0651, 3326.61)(272.0599, 938.87)(273.0622, 906.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H11 Cl N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 Cl2 S2","Annotations":"[ C13 H14 Cl2 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 Cl2 S2","Ionization mode":"-","Mass":"303.9924","Retention Time":"1.176","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(338.9618, 1021.49)(302.9854, 1917.67)(348.9896, 795.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 Cl2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H14 O3 S","Annotations":"[ C13 H14 O3 S, overall=23.71, db=0.00, mfg=47.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H14 O3 S","Ionization mode":"-","Mass":"250.0664","Retention Time":"2.841","Score":"23.71","KEGG ID":"","MS1 Composite Spectrum":"(285.036, 1382.15)(249.0588, 1522.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H17 N5 O4","Annotations":"[ C13 H17 N5 O4, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H17 N5 O4","Ionization mode":"-","Mass":"307.1277","Retention Time":"1.64","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(342.0974, 1077.2)(306.1201, 1821.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H18 Cl2 N2 O4 S2","Annotations":"[ C13 H18 Cl2 N2 O4 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H18 Cl2 N2 O4 S2","Ionization mode":"-","Mass":"400.0093","Retention Time":"1.428","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(434.9791, 3186.92)(399.0018, 713.35)(445.0067, 1449.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 Cl2 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H28 N12 O","Annotations":"[ C13 H28 N12 O, overall=40.91, db=0.00, mfg=81.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H28 N12 O","Ionization mode":"-","Mass":"368.25","Retention Time":"1.117","Score":"40.91","KEGG ID":"","MS1 Composite Spectrum":"(367.2427, 4300.17)(368.2454, 941.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H28 N12 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H29 Cl2 N4 O6 S2","Annotations":"[ C13 H29 Cl2 N4 O6 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H29 Cl2 N4 O6 S2","Ionization mode":"-","Mass":"471.09","Retention Time":"2.872","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(506.0587, 1084.51)(470.0833, 2082.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H29 Cl2 N4 O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H3 N3 O3 S","Annotations":"[ C13 H3 N3 O3 S, overall=27.15, db=0.00, mfg=54.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H3 N3 O3 S","Ionization mode":"-","Mass":"280.9903","Retention Time":"2.769","Score":"27.15","KEGG ID":"","MS1 Composite Spectrum":"(279.983, 3372.52)(280.9828, 1083.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H3 N3 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H4 S4","Annotations":"[ C13 H4 S4, overall=38.32, db=0.00, mfg=76.64 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H4 S4","Ionization mode":"-","Mass":"287.9198","Retention Time":"6.736","Score":"38.32","KEGG ID":"","MS1 Composite Spectrum":"(286.9126, 2584.79)(287.9153, 793.44)(288.9111, 550.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H4 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C13 H6 N2 O7","Annotations":"[ C13 H6 N2 O7, overall=40.92, db=0.00, mfg=81.84 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C13 H6 N2 O7","Ionization mode":"-","Mass":"302.0183","Retention Time":"1.512","Score":"40.92","KEGG ID":"","MS1 Composite Spectrum":"(301.0111, 4890.39)(302.0148, 658.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H6 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H12 N O","Annotations":"[ C14 H12 N O, overall=29.84, db=0.00, mfg=59.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H12 N O","Ionization mode":"-","Mass":"210.0944","Retention Time":"1.192","Score":"29.84","KEGG ID":"","MS1 Composite Spectrum":"(209.0871, 10992.35)(210.0857, 2298.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H21 Cl2 N2 O7 S2","Annotations":"[ C14 H21 Cl2 N2 O7 S2, overall=34.28, db=0.00, mfg=68.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H21 Cl2 N2 O7 S2","Ionization mode":"-","Mass":"463.0163","Retention Time":"2.676","Score":"34.28","KEGG ID":"","MS1 Composite Spectrum":"(462.009, 1861.94)(463.0173, 574.27)(464.0065, 1610.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 Cl2 N2 O7 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H24 O4 -1.379","Annotations":"[ C14 H24 O4, overall=41.96, db=0.00, mfg=83.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H24 O4 -1.379","Ionization mode":"-","Mass":"256.1668","Retention Time":"1.379","Score":"41.96","KEGG ID":"","MS1 Composite Spectrum":"(255.1591, 1075.37)(315.1808, 3862.45)(316.184, 733.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H24 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H3 N5 O S2","Annotations":"[ C14 H3 N5 O S2, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H3 N5 O S2","Ionization mode":"-","Mass":"320.9816","Retention Time":"2.242","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(319.9747, 1790.79)(379.9917, 553.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H3 N5 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H35 Cl2 N15 O S","Annotations":"[ C14 H35 Cl2 N15 O S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H35 Cl2 N15 O S","Ionization mode":"-","Mass":"531.2225","Retention Time":"1.338","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(530.2174, 1427.72)(576.2166, 664.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H35 Cl2 N15 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H4 Cl N3 O4 S3","Annotations":"[ C14 H4 Cl N3 O4 S3, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H4 Cl N3 O4 S3","Ionization mode":"-","Mass":"408.9029","Retention Time":"2.779","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(443.8717, 1349.0)(444.8715, 684.51)(445.869, 1594.3)(407.8979, 668.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H4 Cl N3 O4 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H4 Cl N4 O3 S","Annotations":"[ C14 H4 Cl N4 O3 S, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H4 Cl N4 O3 S","Ionization mode":"-","Mass":"342.9691","Retention Time":"2.739","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(341.9618, 1093.53)(387.9674, 1170.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H4 Cl N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H9 Cl N O","Annotations":"[ C14 H9 Cl N O, overall=38.47, db=0.00, mfg=76.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H9 Cl N O","Ionization mode":"-","Mass":"242.037","Retention Time":"2.903","Score":"38.47","KEGG ID":"","MS1 Composite Spectrum":"(241.0297, 5813.07)(242.036, 1367.22)(243.0268, 2466.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C14 H9 Cl N O6 S2","Annotations":"[ C14 H9 Cl N O6 S2, overall=42.20, db=0.00, mfg=84.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C14 H9 Cl N O6 S2","Ionization mode":"-","Mass":"385.9549","Retention Time":"1.198","Score":"42.2","KEGG ID":"","MS1 Composite Spectrum":"(384.9477, 7699.8)(385.9492, 1541.15)(386.948, 3359.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl N O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H Cl S3","Annotations":"[ C15 H Cl S3, overall=35.43, db=0.00, mfg=70.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H Cl S3","Ionization mode":"-","Mass":"311.8943","Retention Time":"7.254","Score":"35.43","KEGG ID":"","MS1 Composite Spectrum":"(310.8868, 2007.4)(311.8872, 674.08)(312.8839, 1112.27)(356.893, 1713.75)(357.8921, 1113.16)(358.8891, 797.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H Cl S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H N O6 S","Annotations":"[ C15 H N O6 S, overall=30.83, db=0.00, mfg=61.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H N O6 S","Ionization mode":"-","Mass":"322.953","Retention Time":"1.693","Score":"30.83","KEGG ID":"","MS1 Composite Spectrum":"(321.9471, 966.9)(367.951, 3271.87)(368.9509, 815.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H N O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H N S2","Annotations":"[ C15 H N S2, overall=26.84, db=0.00, mfg=53.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H N S2","Ionization mode":"-","Mass":"258.9546","Retention Time":"1.811","Score":"26.84","KEGG ID":"","MS1 Composite Spectrum":"(257.9474, 14808.16)(258.9465, 3182.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H N S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H N S2 -1.837","Annotations":"[ C15 H N S2, overall=29.83, db=0.00, mfg=59.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H N S2 -1.837","Ionization mode":"-","Mass":"258.9559","Retention Time":"1.837","Score":"29.83","KEGG ID":"","MS1 Composite Spectrum":"(257.9487, 15287.76)(258.9486, 2767.36)(317.9695, 2054.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H N S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H N3 O2 S","Annotations":"[ C15 H N3 O2 S, overall=37.01, db=0.00, mfg=74.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H N3 O2 S","Ionization mode":"-","Mass":"286.9788","Retention Time":"2.366","Score":"37.01","KEGG ID":"","MS1 Composite Spectrum":"(321.949, 2002.21)(322.9533, 517.74)(323.9438, 1078.8)(285.9713, 4256.61)(286.9715, 1439.73)(287.9678, 1789.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H17 N12","Annotations":"[ C15 H17 N12, overall=38.89, db=0.00, mfg=77.78 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H17 N12","Ionization mode":"-","Mass":"365.1684","Retention Time":"2.676","Score":"38.89","KEGG ID":"","MS1 Composite Spectrum":"(364.1612, 3192.92)(365.1656, 729.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H17 N12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H18 N2 O2","Annotations":"[ C15 H18 N2 O2, overall=49.47, db=0.00, mfg=98.93 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H18 N2 O2","Ionization mode":"-","Mass":"258.1368","Retention Time":"2.112","Score":"49.47","KEGG ID":"","MS1 Composite Spectrum":"(257.1306, 1462.72)(317.1506, 44282.5)(318.154, 9465.32)(319.1559, 1594.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H18 N2 O2 -1.238","Annotations":"[ C15 H18 N2 O2, overall=39.93, db=0.00, mfg=79.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H18 N2 O2 -1.238","Ionization mode":"-","Mass":"258.1373","Retention Time":"1.238","Score":"39.93","KEGG ID":"","MS1 Composite Spectrum":"(257.1298, 8358.28)(258.1324, 1883.38)(303.1375, 946.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H2 O17 -5.835","Annotations":"[ C15 H2 O17, overall=35.09, db=0.00, mfg=70.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H2 O17 -5.835","Ionization mode":"-","Mass":"453.9291","Retention Time":"5.835","Score":"35.09","KEGG ID":"","MS1 Composite Spectrum":"(452.9218, 3301.15)(453.9258, 826.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H2 O17","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H31 Cl2 N O7 S2","Annotations":"[ C15 H31 Cl2 N O7 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H31 Cl2 N O7 S2","Ionization mode":"-","Mass":"471.0909","Retention Time":"2.801","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(506.0613, 1115.17)(470.0832, 2959.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H31 Cl2 N O7 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H5 Cl N2 O S2","Annotations":"[ C15 H5 Cl N2 O S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H5 Cl N2 O S2","Ionization mode":"-","Mass":"327.9542","Retention Time":"2.313","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(700.9083, 1214.67)(326.9459, 968.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H5 Cl N2 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C15 H6 N O","Annotations":"[ C15 H6 N O, overall=40.88, db=0.00, mfg=81.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C15 H6 N O","Ionization mode":"-","Mass":"216.046","Retention Time":"1.876","Score":"40.88","KEGG ID":"","MS1 Composite Spectrum":"(215.0387, 6321.13)(216.0414, 928.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H6 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H12 N14 O4","Annotations":"[ C16 H12 N14 O4, overall=41.83, db=0.00, mfg=83.66 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H12 N14 O4","Ionization mode":"-","Mass":"464.117","Retention Time":"0.889","Score":"41.83","KEGG ID":"","MS1 Composite Spectrum":"(463.1097, 20323.32)(464.1124, 4573.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 N14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H17 Cl N11 O10","Annotations":"[ C16 H17 Cl N11 O10, overall=42.17, db=0.00, mfg=84.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H17 Cl N11 O10","Ionization mode":"-","Mass":"558.0856","Retention Time":"1.422","Score":"42.17","KEGG ID":"","MS1 Composite Spectrum":"(557.0783, 4086.99)(558.0777, 986.69)(559.0765, 1583.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H17 Cl N11 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H2 Cl3 N3 O3","Annotations":"[ C16 H2 Cl3 N3 O3, overall=32.66, db=0.00, mfg=65.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H2 Cl3 N3 O3","Ionization mode":"-","Mass":"388.9161","Retention Time":"1.642","Score":"32.66","KEGG ID":"","MS1 Composite Spectrum":"(387.9088, 2239.14)(388.9084, 809.82)(389.9061, 1858.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H2 Cl3 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H2 N2 O2 S","Annotations":"[ C16 H2 N2 O2 S, overall=26.13, db=0.00, mfg=52.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H2 N2 O2 S","Ionization mode":"-","Mass":"285.9835","Retention Time":"1.117","Score":"26.13","KEGG ID":"","MS1 Composite Spectrum":"(284.9762, 2420.8)(285.9831, 790.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H2 N2 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H21 N S","Annotations":"[ C16 H21 N S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H21 N S","Ionization mode":"-","Mass":"259.1398","Retention Time":"2.211","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(258.1322, 1776.04)(318.154, 1122.35)(304.1382, 1000.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H22 N2 O4 -2.928","Annotations":"[ C16 H22 N2 O4, overall=42.78, db=0.00, mfg=85.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H22 N2 O4 -2.928","Ionization mode":"-","Mass":"306.1576","Retention Time":"2.928","Score":"42.78","KEGG ID":"","MS1 Composite Spectrum":"(305.1503, 8596.79)(306.1536, 1600.23)(351.1556, 685.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 N S2 -1.602","Annotations":"[ C16 H3 N S2, overall=31.06, db=0.00, mfg=62.12 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 N S2 -1.602","Ionization mode":"-","Mass":"272.9705","Retention Time":"1.602","Score":"31.06","KEGG ID":"","MS1 Composite Spectrum":"(271.9633, 2530.2)(272.9663, 754.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 N S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 N S2 -1.918","Annotations":"[ C16 H3 N S2, overall=32.23, db=0.00, mfg=64.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 N S2 -1.918","Ionization mode":"-","Mass":"272.9701","Retention Time":"1.918","Score":"32.23","KEGG ID":"","MS1 Composite Spectrum":"(271.9628, 3477.79)(272.9648, 664.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 N S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H3 N3 O5 S","Annotations":"[ C16 H3 N3 O5 S, overall=29.76, db=0.00, mfg=59.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H3 N3 O5 S","Ionization mode":"-","Mass":"348.9793","Retention Time":"1.597","Score":"29.76","KEGG ID":"","MS1 Composite Spectrum":"(347.972, 2797.47)(348.9763, 954.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H3 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H32 Cl2 N10 O2 S","Annotations":"[ C16 H32 Cl2 N10 O2 S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H32 Cl2 N10 O2 S","Ionization mode":"-","Mass":"498.1813","Retention Time":"1.69","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(533.1501, 1893.21)(497.1749, 1860.07)(498.1804, 1229.24)(499.1736, 1087.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H32 Cl2 N10 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C16 H9 Cl2 O S2","Annotations":"[ C16 H9 Cl2 O S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C16 H9 Cl2 O S2","Ionization mode":"-","Mass":"350.9472","Retention Time":"1.673","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(349.9399, 1652.52)(395.9455, 734.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H9 Cl2 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H N2 S2","Annotations":"[ C17 H N2 S2, overall=30.38, db=0.00, mfg=60.77 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H N2 S2","Ionization mode":"-","Mass":"296.9575","Retention Time":"0.922","Score":"30.38","KEGG ID":"","MS1 Composite Spectrum":"(295.9502, 2507.22)(296.954, 754.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H N2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H10 Cl2 N3 O10 S","Annotations":"[ C17 H10 Cl2 N3 O10 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H10 Cl2 N3 O10 S","Ionization mode":"-","Mass":"517.9452","Retention Time":"1.428","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(516.9391, 1702.07)(576.9578, 2051.11)(577.9561, 1210.18)(578.9543, 2175.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 Cl2 N3 O10 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H10 N3 O2","Annotations":"[ C17 H10 N3 O2, overall=40.97, db=0.00, mfg=81.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H10 N3 O2","Ionization mode":"-","Mass":"288.0786","Retention Time":"3.352","Score":"40.97","KEGG ID":"","MS1 Composite Spectrum":"(287.0737, 824.0)(333.0756, 2170.98)(334.0789, 530.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H10 N5 O2","Annotations":"[ C17 H10 N5 O2, overall=38.15, db=0.00, mfg=76.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H10 N5 O2","Ionization mode":"-","Mass":"316.084","Retention Time":"1.066","Score":"38.15","KEGG ID":"","MS1 Composite Spectrum":"(315.0767, 3145.6)(316.0769, 767.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H10 N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H13 Cl N4 O2 S5","Annotations":"[ C17 H13 Cl N4 O2 S5, overall=32.99, db=0.00, mfg=65.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H13 Cl N4 O2 S5","Ionization mode":"-","Mass":"499.9394","Retention Time":"1.428","Score":"32.99","KEGG ID":"","MS1 Composite Spectrum":"(534.9125, 3808.57)(498.9299, 2146.14)(558.9478, 1995.13)(559.9457, 894.41)(560.9438, 1197.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H13 Cl N4 O2 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H14 Cl O","Annotations":"[ C17 H14 Cl O, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H14 Cl O","Ionization mode":"-","Mass":"269.0736","Retention Time":"2.104","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(268.066, 709.94)(314.0719, 2149.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 Cl O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H14 N S","Annotations":"[ C17 H14 N S, overall=28.29, db=0.00, mfg=56.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H14 N S","Ionization mode":"-","Mass":"264.0847","Retention Time":"6.045","Score":"28.29","KEGG ID":"","MS1 Composite Spectrum":"(263.0768, 988.12)(323.0988, 2186.09)(324.1051, 679.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H2 N2 S","Annotations":"[ C17 H2 N2 S, overall=33.91, db=0.00, mfg=67.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H2 N2 S","Ionization mode":"-","Mass":"265.9926","Retention Time":"1.195","Score":"33.91","KEGG ID":"","MS1 Composite Spectrum":"(264.9855, 33085.21)(265.989, 8495.2)(310.9874, 984.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H2 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H21 Cl N5 O6 S4","Annotations":"[ C17 H21 Cl N5 O6 S4, overall=32.29, db=0.00, mfg=64.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H21 Cl N5 O6 S4","Ionization mode":"-","Mass":"554.0037","Retention Time":"1.422","Score":"32.29","KEGG ID":"","MS1 Composite Spectrum":"(552.9964, 2383.25)(554.0161, 820.86)(554.9961, 1511.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H21 Cl N5 O6 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H25 Cl N4 O13 S3","Annotations":"[ C17 H25 Cl N4 O13 S3, overall=40.48, db=0.00, mfg=80.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H25 Cl N4 O13 S3","Ionization mode":"-","Mass":"624.0263","Retention Time":"1.417","Score":"40.48","KEGG ID":"","MS1 Composite Spectrum":"(623.019, 2815.52)(624.023, 795.37)(625.0166, 1584.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H25 Cl N4 O13 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H3 N3 O6 -7.901","Annotations":"[ C17 H3 N3 O6, overall=34.46, db=0.00, mfg=68.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H3 N3 O6 -7.901","Ionization mode":"-","Mass":"345.0021","Retention Time":"7.901","Score":"34.46","KEGG ID":"","MS1 Composite Spectrum":"(343.9948, 3276.01)(344.9972, 995.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H3 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H4 N2 O2 -2.498","Annotations":"[ C17 H4 N2 O2, overall=41.36, db=0.00, mfg=82.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H4 N2 O2 -2.498","Ionization mode":"-","Mass":"268.027","Retention Time":"2.498","Score":"41.36","KEGG ID":"","MS1 Composite Spectrum":"(302.9969, 1365.0)(267.0205, 4373.79)(268.0229, 971.13)(327.0398, 1461.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H4 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C17 H5 N O7","Annotations":"[ C17 H5 N O7, overall=40.07, db=0.00, mfg=80.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C17 H5 N O7","Ionization mode":"-","Mass":"335.0069","Retention Time":"2.906","Score":"40.07","KEGG ID":"","MS1 Composite Spectrum":"(333.9997, 4713.23)(335.0047, 910.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H5 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H2 N O2 -2.296","Annotations":"[ C18 H2 N O2, overall=36.87, db=0.00, mfg=73.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H2 N O2 -2.296","Ionization mode":"-","Mass":"264.0099","Retention Time":"2.296","Score":"36.87","KEGG ID":"","MS1 Composite Spectrum":"(263.0026, 6048.88)(264.0033, 972.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H2 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H21 Cl N2 O5","Annotations":"[ C18 H21 Cl N2 O5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H21 Cl N2 O5","Ionization mode":"-","Mass":"380.1119","Retention Time":"3.586","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(379.1042, 1748.53)(425.1121, 693.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 Cl N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H25 Cl2 N15 O S3","Annotations":"[ C18 H25 Cl2 N15 O S3, overall=34.08, db=0.00, mfg=68.16 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H25 Cl2 N15 O S3","Ionization mode":"-","Mass":"633.0899","Retention Time":"1.143","Score":"34.08","KEGG ID":"","MS1 Composite Spectrum":"(632.0827, 1504.81)(633.0817, 710.23)(634.0814, 1346.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 Cl2 N15 O S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H25 N6 O","Annotations":"[ C18 H25 N6 O, overall=33.23, db=0.00, mfg=66.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H25 N6 O","Ionization mode":"-","Mass":"341.2105","Retention Time":"2.466","Score":"33.23","KEGG ID":"","MS1 Composite Spectrum":"(340.2032, 6224.36)(341.1998, 1844.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H25 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H3 N4 O2 S","Annotations":"[ C18 H3 N4 O2 S, overall=27.70, db=0.00, mfg=55.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H3 N4 O2 S","Ionization mode":"-","Mass":"338.9995","Retention Time":"1.97","Score":"27.7","KEGG ID":"","MS1 Composite Spectrum":"(337.9922, 2576.94)(338.9885, 849.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H3 N4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H3 N4 O5 S","Annotations":"[ C18 H3 N4 O5 S, overall=35.24, db=0.00, mfg=70.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H3 N4 O5 S","Ionization mode":"-","Mass":"386.9827","Retention Time":"1.119","Score":"35.24","KEGG ID":"","MS1 Composite Spectrum":"(385.9754, 3109.07)(386.9783, 825.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H3 N4 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C18 H44 Cl3 N16","Annotations":"[ C18 H44 Cl3 N16, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C18 H44 Cl3 N16","Ionization mode":"-","Mass":"589.2983","Retention Time":"2.419","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(624.2694, 1321.52)(588.2901, 8753.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H44 Cl3 N16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H N S2","Annotations":"[ C19 H N S2, overall=26.91, db=0.00, mfg=53.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H N S2","Ionization mode":"-","Mass":"306.955","Retention Time":"1.028","Score":"26.91","KEGG ID":"","MS1 Composite Spectrum":"(305.9477, 2064.67)(306.9477, 647.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H N S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H11 N S2","Annotations":"[ C19 H11 N S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H11 N S2","Ionization mode":"-","Mass":"317.0332","Retention Time":"1.336","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(352.0027, 2700.0)(316.0256, 767.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H11 N S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H2 O11 S2","Annotations":"[ C19 H2 O11 S2, overall=28.98, db=0.00, mfg=57.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H2 O11 S2","Ionization mode":"-","Mass":"469.9028","Retention Time":"5.741","Score":"28.98","KEGG ID":"","MS1 Composite Spectrum":"(468.8955, 5496.9)(469.9016, 1238.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H2 O11 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H28 N14 O5","Annotations":"[ C19 H28 N14 O5, overall=38.14, db=0.00, mfg=76.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H28 N14 O5","Ionization mode":"-","Mass":"532.2363","Retention Time":"5.684","Score":"38.14","KEGG ID":"","MS1 Composite Spectrum":"(531.229, 1100.07)(577.2345, 5316.24)(578.2381, 1680.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H28 N14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C19 H3 N O S","Annotations":"[ C19 H3 N O S, overall=32.54, db=0.00, mfg=65.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 H3 N O S","Ionization mode":"-","Mass":"292.9948","Retention Time":"1.967","Score":"32.54","KEGG ID":"","MS1 Composite Spectrum":"(291.9871, 962.64)(337.9931, 2709.47)(338.9939, 1022.72)(339.9944, 687.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H3 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C19 N O5 S","Annotations":"[ C19 N O5 S, overall=34.37, db=0.00, mfg=68.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C19 N O5 S","Ionization mode":"-","Mass":"353.9499","Retention Time":"2.234","Score":"34.37","KEGG ID":"","MS1 Composite Spectrum":"(352.9411, 667.41)(398.9485, 2922.57)(399.95, 748.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 N O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H Cl N O21 S3","Annotations":"[ C20 H Cl N O21 S3, overall=40.22, db=0.00, mfg=80.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H Cl N O21 S3","Ionization mode":"-","Mass":"721.788","Retention Time":"5.752","Score":"40.22","KEGG ID":"","MS1 Composite Spectrum":"(720.7808, 2945.46)(721.7838, 874.31)(722.7796, 1378.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H Cl N O21 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H N S -1.663","Annotations":"[ C20 H N S, overall=22.60, db=0.00, mfg=45.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H N S -1.663","Ionization mode":"-","Mass":"286.9857","Retention Time":"1.663","Score":"22.6","KEGG ID":"","MS1 Composite Spectrum":"(285.9784, 1638.21)(286.9802, 580.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H17 Cl N2 O3 S2","Annotations":"[ C20 H17 Cl N2 O3 S2, overall=32.53, db=0.00, mfg=65.06 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H17 Cl N2 O3 S2","Ionization mode":"-","Mass":"432.0398","Retention Time":"1.039","Score":"32.53","KEGG ID":"","MS1 Composite Spectrum":"(431.0325, 1666.17)(432.0335, 657.81)(433.0224, 882.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H17 Cl N2 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H18 N18 O4","Annotations":"[ C20 H18 N18 O4, overall=32.51, db=0.00, mfg=65.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H18 N18 O4","Ionization mode":"-","Mass":"574.177","Retention Time":"1.064","Score":"32.51","KEGG ID":"","MS1 Composite Spectrum":"(573.1697, 2278.56)(574.1604, 737.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 N18 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H18 N2 O S2","Annotations":"[ C20 H18 N2 O S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H18 N2 O S2","Ionization mode":"-","Mass":"366.0872","Retention Time":"1.162","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(365.0806, 2056.21)(767.1415, 1216.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 N2 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H2 N O7 S","Annotations":"[ C20 H2 N O7 S, overall=29.78, db=0.00, mfg=59.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H2 N O7 S","Ionization mode":"-","Mass":"399.9558","Retention Time":"2.326","Score":"29.78","KEGG ID":"","MS1 Composite Spectrum":"(398.9485, 2809.08)(399.9504, 1114.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H2 N O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H2 N3 O3 S2","Annotations":"[ C20 H2 N3 O3 S2, overall=34.61, db=0.00, mfg=69.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H2 N3 O3 S2","Ionization mode":"-","Mass":"395.9519","Retention Time":"1.196","Score":"34.61","KEGG ID":"","MS1 Composite Spectrum":"(394.9446, 6001.5)(395.9507, 1900.3)(396.9479, 1405.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H2 N3 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H23 Cl N3 O3 S4","Annotations":"[ C20 H23 Cl N3 O3 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H23 Cl N3 O3 S4","Ionization mode":"-","Mass":"516.0291","Retention Time":"1.421","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(550.9967, 2198.17)(515.0238, 1583.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 Cl N3 O3 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H3 N2 O4","Annotations":"[ C20 H3 N2 O4, overall=33.50, db=0.00, mfg=67.01 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H3 N2 O4","Ionization mode":"-","Mass":"335.0067","Retention Time":"2.768","Score":"33.5","KEGG ID":"","MS1 Composite Spectrum":"(333.9994, 2725.99)(335.0078, 667.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H3 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H31 N10 O4","Annotations":"[ C20 H31 N10 O4, overall=40.91, db=0.00, mfg=81.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H31 N10 O4","Ionization mode":"-","Mass":"475.2532","Retention Time":"1.07","Score":"40.91","KEGG ID":"","MS1 Composite Spectrum":"(474.2459, 4147.96)(475.2474, 933.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H31 N10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C20 H4 N O23 S","Annotations":"[ C20 H4 N O23 S, overall=27.30, db=0.00, mfg=54.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C20 H4 N O23 S","Ionization mode":"-","Mass":"657.8919","Retention Time":"6.018","Score":"27.3","KEGG ID":"","MS1 Composite Spectrum":"(656.8847, 1772.09)(657.8785, 509.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H4 N O23 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H10 N10 O6","Annotations":"[ C21 H10 N10 O6, overall=35.25, db=0.00, mfg=70.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H10 N10 O6","Ionization mode":"-","Mass":"498.0766","Retention Time":"1.495","Score":"35.25","KEGG ID":"","MS1 Composite Spectrum":"(497.0693, 5630.44)(498.0804, 1661.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H10 N10 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H20 N13 O14","Annotations":"[ C21 H20 N13 O14, overall=37.85, db=0.00, mfg=75.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H20 N13 O14","Ionization mode":"-","Mass":"678.1254","Retention Time":"1.216","Score":"37.85","KEGG ID":"","MS1 Composite Spectrum":"(677.1181, 2072.74)(678.1193, 621.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H20 N13 O14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H24 N S4","Annotations":"[ C21 H24 N S4, overall=38.33, db=0.00, mfg=76.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H24 N S4","Ionization mode":"-","Mass":"418.08","Retention Time":"0.929","Score":"38.33","KEGG ID":"","MS1 Composite Spectrum":"(417.0727, 2909.09)(418.0749, 958.92)(419.0663, 988.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H4 O7","Annotations":"[ C21 H4 O7, overall=32.29, db=0.00, mfg=64.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H4 O7","Ionization mode":"-","Mass":"367.9957","Retention Time":"2.973","Score":"32.29","KEGG ID":"","MS1 Composite Spectrum":"(366.9884, 2146.74)(367.9911, 798.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C21 H6 N O5 S2","Annotations":"[ C21 H6 N O5 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C21 H6 N O5 S2","Ionization mode":"-","Mass":"415.9693","Retention Time":"1.873","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(414.9623, 1827.32)(415.9641, 855.76)(460.9669, 1153.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H6 N O5 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H34 N13 O13","Annotations":"[ C22 H34 N13 O13, overall=38.00, db=0.00, mfg=76.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H34 N13 O13","Ionization mode":"-","Mass":"688.2401","Retention Time":"6.068","Score":"38","KEGG ID":"","MS1 Composite Spectrum":"(687.233, 1359.62)(733.2383, 5713.43)(734.2406, 1685.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H34 N13 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C22 H37 Cl2 N5 S4","Annotations":"[ C22 H37 Cl2 N5 S4, overall=42.43, db=0.00, mfg=84.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C22 H37 Cl2 N5 S4","Ionization mode":"-","Mass":"569.1298","Retention Time":"1.674","Score":"42.43","KEGG ID":"","MS1 Composite Spectrum":"(568.1225, 2660.66)(569.1278, 1074.41)(570.1196, 2626.78)(571.1268, 542.06)(572.1193, 898.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H37 Cl2 N5 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H N2 O3","Annotations":"[ C23 H N2 O3, overall=36.44, db=0.00, mfg=72.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H N2 O3","Ionization mode":"-","Mass":"352.9987","Retention Time":"1.197","Score":"36.44","KEGG ID":"","MS1 Composite Spectrum":"(351.9915, 10651.7)(352.9918, 3173.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H N2 O3 S","Annotations":"[ C23 H N2 O3 S, overall=30.94, db=0.00, mfg=61.88 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H N2 O3 S","Ionization mode":"-","Mass":"384.9721","Retention Time":"1.406","Score":"30.94","KEGG ID":"","MS1 Composite Spectrum":"(383.9648, 3865.68)(384.9657, 1314.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H14 N2 O8 -0.71","Annotations":"[ C23 H14 N2 O8, overall=37.52, db=0.00, mfg=75.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H14 N2 O8 -0.71","Ionization mode":"-","Mass":"446.0747","Retention Time":"0.71","Score":"37.52","KEGG ID":"","MS1 Composite Spectrum":"(445.0674, 3499.34)(446.0736, 784.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H14 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H16 N15 O9","Annotations":"[ C23 H16 N15 O9, overall=36.46, db=0.00, mfg=72.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H16 N15 O9","Ionization mode":"-","Mass":"646.1257","Retention Time":"1.171","Score":"36.46","KEGG ID":"","MS1 Composite Spectrum":"(645.1184, 2564.88)(646.1213, 939.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H16 N15 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H16 N4 S","Annotations":"[ C23 H16 N4 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H16 N4 S","Ionization mode":"-","Mass":"380.1097","Retention Time":"2.949","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(379.1023, 2479.8)(439.1242, 966.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H16 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H28 S","Annotations":"[ C23 H28 S, overall=32.32, db=0.00, mfg=64.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H28 S","Ionization mode":"-","Mass":"336.192","Retention Time":"1.358","Score":"32.32","KEGG ID":"","MS1 Composite Spectrum":"(335.1849, 1860.53)(336.1863, 610.47)(381.1894, 1072.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H3 N2 S","Annotations":"[ C23 H3 N2 S, overall=34.50, db=0.00, mfg=68.99 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H3 N2 S","Ionization mode":"-","Mass":"339.003","Retention Time":"3.105","Score":"34.5","KEGG ID":"","MS1 Composite Spectrum":"(337.9959, 699.94)(398.0174, 779.08)(384.001, 2508.35)(385.0023, 681.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H3 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H31 N9 O2 S5","Annotations":"[ C23 H31 N9 O2 S5, overall=41.81, db=0.00, mfg=83.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H31 N9 O2 S5","Ionization mode":"-","Mass":"625.1207","Retention Time":"1.114","Score":"41.81","KEGG ID":"","MS1 Composite Spectrum":"(624.1135, 4516.88)(625.1153, 1762.03)(626.1109, 1643.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H31 N9 O2 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H4 N O25 S -5.658","Annotations":"[ C23 H4 N O25 S, overall=30.74, db=0.00, mfg=61.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H4 N O25 S -5.658","Ionization mode":"-","Mass":"725.8796","Retention Time":"5.658","Score":"30.74","KEGG ID":"","MS1 Composite Spectrum":"(724.8724, 13926.6)(725.8748, 1909.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H4 N O25 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H41 Cl2 N O7 S4","Annotations":"[ C23 H41 Cl2 N O7 S4, overall=47.36, db=0.00, mfg=94.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H41 Cl2 N O7 S4","Ionization mode":"-","Mass":"641.1132","Retention Time":"3.252","Score":"47.36","KEGG ID":"","MS1 Composite Spectrum":"(640.1059, 7980.97)(641.1111, 2740.88)(642.1044, 7642.85)(643.1099, 1954.49)(644.1019, 2674.15)(645.1111, 652.03)(646.1045, 299.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H41 Cl2 N O7 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H46 Cl2 N7 O S","Annotations":"[ C23 H46 Cl2 N7 O S, overall=31.17, db=0.00, mfg=62.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H46 Cl2 N7 O S","Ionization mode":"-","Mass":"538.291","Retention Time":"1.335","Score":"31.17","KEGG ID":"","MS1 Composite Spectrum":"(537.2838, 1866.85)(538.2858, 882.14)(539.2687, 1316.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H46 Cl2 N7 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H7 N6 O13","Annotations":"[ C23 H7 N6 O13, overall=38.49, db=0.00, mfg=76.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H7 N6 O13","Ionization mode":"-","Mass":"575.0074","Retention Time":"1.504","Score":"38.49","KEGG ID":"","MS1 Composite Spectrum":"(574.0001, 3887.68)(575.0024, 1142.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H7 N6 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H9 N2 O14 S4","Annotations":"[ C23 H9 N2 O14 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H9 N2 O14 S4","Ionization mode":"-","Mass":"664.8952","Retention Time":"5.713","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(663.8864, 606.44)(1364.7611, 1615.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H9 N2 O14 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C23 H9 N8 -2.65","Annotations":"[ C23 H9 N8, overall=33.47, db=0.00, mfg=66.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C23 H9 N8 -2.65","Ionization mode":"-","Mass":"397.0958","Retention Time":"2.65","Score":"33.47","KEGG ID":"","MS1 Composite Spectrum":"(396.0885, 2809.21)(397.0898, 1117.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H9 N8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H18 N15 O2","Annotations":"[ C24 H18 N15 O2, overall=35.58, db=0.00, mfg=71.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H18 N15 O2","Ionization mode":"-","Mass":"548.1771","Retention Time":"2.772","Score":"35.58","KEGG ID":"","MS1 Composite Spectrum":"(547.1699, 1876.17)(548.1701, 728.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H18 N15 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H26 N17 O6","Annotations":"[ C24 H26 N17 O6, overall=36.84, db=0.00, mfg=73.68 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H26 N17 O6","Ionization mode":"-","Mass":"648.2247","Retention Time":"1.013","Score":"36.84","KEGG ID":"","MS1 Composite Spectrum":"(647.2175, 2916.22)(648.2208, 1100.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H26 N17 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H3 N2 O3","Annotations":"[ C24 H3 N2 O3, overall=27.26, db=0.00, mfg=54.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H3 N2 O3","Ionization mode":"-","Mass":"367.0137","Retention Time":"1.196","Score":"27.26","KEGG ID":"","MS1 Composite Spectrum":"(366.0064, 4624.62)(367.0061, 1764.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H3 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H35 N3 S5","Annotations":"[ C24 H35 N3 S5, overall=40.91, db=0.00, mfg=81.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H35 N3 S5","Ionization mode":"-","Mass":"525.1432","Retention Time":"3.524","Score":"40.91","KEGG ID":"","MS1 Composite Spectrum":"(524.1359, 1641.81)(525.1382, 666.65)(526.1342, 606.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H35 N3 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H39 O3 S5","Annotations":"[ C24 H39 O3 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H39 O3 S5","Ionization mode":"-","Mass":"535.1513","Retention Time":"1.675","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(570.1197, 1653.3)(534.1461, 1151.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H39 O3 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H46 Cl2 N3 O14 S","Annotations":"[ C24 H46 Cl2 N3 O14 S, overall=36.18, db=0.00, mfg=72.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H46 Cl2 N3 O14 S","Ionization mode":"-","Mass":"702.2075","Retention Time":"1.429","Score":"36.18","KEGG ID":"","MS1 Composite Spectrum":"(701.2002, 2420.66)(702.2029, 1093.94)(703.1999, 2102.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H46 Cl2 N3 O14 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H55 N9 O16","Annotations":"[ C24 H55 N9 O16, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H55 N9 O16","Ionization mode":"-","Mass":"725.3775","Retention Time":"2.46","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(760.3461, 1002.96)(724.3705, 1255.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H55 N9 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C24 H6 O7","Annotations":"[ C24 H6 O7, overall=28.92, db=0.00, mfg=57.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C24 H6 O7","Ionization mode":"-","Mass":"406.0145","Retention Time":"2.232","Score":"28.92","KEGG ID":"","MS1 Composite Spectrum":"(405.0073, 1838.45)(405.9975, 700.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H6 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H30 N20 O2","Annotations":"[ C25 H30 N20 O2, overall=36.62, db=0.00, mfg=73.25 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H30 N20 O2","Ionization mode":"-","Mass":"642.2864","Retention Time":"1.494","Score":"36.62","KEGG ID":"","MS1 Composite Spectrum":"(641.2791, 2411.53)(642.2819, 981.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 N20 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H35 Cl N4 O","Annotations":"[ C25 H35 Cl N4 O, overall=38.60, db=0.00, mfg=77.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H35 Cl N4 O","Ionization mode":"-","Mass":"442.2486","Retention Time":"1.447","Score":"38.6","KEGG ID":"","MS1 Composite Spectrum":"(441.2415, 5408.93)(442.2457, 1428.96)(443.2438, 1375.01)(487.2452, 686.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 Cl N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H35 N16 O2","Annotations":"[ C25 H35 N16 O2, overall=37.41, db=0.00, mfg=74.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H35 N16 O2","Ionization mode":"-","Mass":"591.3128","Retention Time":"2.235","Score":"37.41","KEGG ID":"","MS1 Composite Spectrum":"(590.3055, 2548.81)(591.3108, 847.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H35 N16 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H37 Cl N2 O10","Annotations":"[ C25 H37 Cl N2 O10, overall=42.09, db=0.00, mfg=84.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H37 Cl N2 O10","Ionization mode":"-","Mass":"560.2138","Retention Time":"2.53","Score":"42.09","KEGG ID":"","MS1 Composite Spectrum":"(559.2065, 2179.86)(560.209, 691.58)(561.2062, 870.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H37 Cl N2 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H49 N5 O11","Annotations":"[ C25 H49 N5 O11, overall=36.47, db=0.00, mfg=72.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H49 N5 O11","Ionization mode":"-","Mass":"595.3437","Retention Time":"1.477","Score":"36.47","KEGG ID":"","MS1 Composite Spectrum":"(594.3364, 9133.33)(595.3395, 2009.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H49 N5 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H6 N2 S","Annotations":"[ C25 H6 N2 S, overall=32.06, db=0.00, mfg=64.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H6 N2 S","Ionization mode":"-","Mass":"366.0255","Retention Time":"1.943","Score":"32.06","KEGG ID":"","MS1 Composite Spectrum":"(365.0183, 2657.71)(366.0222, 1015.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H6 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H8 N8 O2","Annotations":"[ C25 H8 N8 O2, overall=41.02, db=0.00, mfg=82.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H8 N8 O2","Ionization mode":"-","Mass":"452.0772","Retention Time":"0.955","Score":"41.02","KEGG ID":"","MS1 Composite Spectrum":"(451.0699, 2905.55)(452.0728, 869.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H8 N8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C25 H9 Cl3 N3 O15 S","Annotations":"[ C25 H9 Cl3 N3 O15 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C25 H9 Cl3 N3 O15 S","Ionization mode":"-","Mass":"727.8765","Retention Time":"5.709","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(1454.7415, 1634.33)(1455.7385, 1199.71)(726.8747, 727.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H9 Cl3 N3 O15 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H Cl3 N O6 S5","Annotations":"[ C26 H Cl3 N O6 S5, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H Cl3 N O6 S5","Ionization mode":"-","Mass":"687.748","Retention Time":"5.768","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(686.7401, 1940.05)(1410.4698, 784.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H Cl3 N O6 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H N O4 S2","Annotations":"[ C26 H N O4 S2, overall=27.21, db=0.00, mfg=54.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H N O4 S2","Ionization mode":"-","Mass":"454.9334","Retention Time":"5.671","Score":"27.21","KEGG ID":"","MS1 Composite Spectrum":"(453.9261, 1603.24)(454.9281, 649.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H N O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H19 N17 O7","Annotations":"[ C26 H19 N17 O7, overall=37.52, db=0.00, mfg=75.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H19 N17 O7","Ionization mode":"-","Mass":"681.1656","Retention Time":"1.138","Score":"37.52","KEGG ID":"","MS1 Composite Spectrum":"(680.1583, 1993.5)(681.159, 709.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H19 N17 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H28 Cl3 N O2","Annotations":"[ C26 H28 Cl3 N O2, overall=36.14, db=0.00, mfg=72.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H28 Cl3 N O2","Ionization mode":"-","Mass":"491.1182","Retention Time":"1.124","Score":"36.14","KEGG ID":"","MS1 Composite Spectrum":"(490.1109, 1723.95)(491.1157, 661.79)(492.1084, 2037.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H28 Cl3 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H3 O30","Annotations":"[ C26 H3 O30, overall=28.94, db=0.00, mfg=57.87 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H3 O30","Ionization mode":"-","Mass":"794.8715","Retention Time":"5.709","Score":"28.94","KEGG ID":"","MS1 Composite Spectrum":"(793.8642, 1969.66)(794.8641, 828.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H3 O30","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H32 N20 O","Annotations":"[ C26 H32 N20 O, overall=38.95, db=0.00, mfg=77.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H32 N20 O","Ionization mode":"-","Mass":"640.3067","Retention Time":"1.115","Score":"38.95","KEGG ID":"","MS1 Composite Spectrum":"(639.2994, 3033.7)(640.303, 1008.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H32 N20 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H37 Cl3 N7 O4 S","Annotations":"[ C26 H37 Cl3 N7 O4 S, overall=46.16, db=0.00, mfg=92.32 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H37 Cl3 N7 O4 S","Ionization mode":"-","Mass":"648.1691","Retention Time":"1.426","Score":"46.16","KEGG ID":"","MS1 Composite Spectrum":"(647.1634, 637.52)(707.1828, 18721.18)(708.1857, 6125.66)(709.1802, 18977.42)(710.1826, 6225.44)(711.1783, 7811.18)(693.1678, 4931.34)(694.1702, 1811.62)(695.1645, 5392.96)(696.1687, 1716.8)(697.162, 2032.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H37 Cl3 N7 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H38 Cl3","Annotations":"[ C26 H38 Cl3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H38 Cl3","Ionization mode":"-","Mass":"455.2066","Retention Time":"2.428","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(490.1776, 1974.39)(491.1921, 1044.86)(454.1966, 1098.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H38 Cl3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H47 Cl N20 O S4","Annotations":"[ C26 H47 Cl N20 O S4, overall=36.78, db=0.00, mfg=73.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H47 Cl N20 O S4","Ionization mode":"-","Mass":"818.2814","Retention Time":"6.566","Score":"36.78","KEGG ID":"","MS1 Composite Spectrum":"(817.2741, 1419.12)(818.276, 769.4)(819.2716, 970.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H47 Cl N20 O S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H50 N9 O4","Annotations":"[ C26 H50 N9 O4, overall=37.74, db=0.00, mfg=75.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H50 N9 O4","Ionization mode":"-","Mass":"552.3977","Retention Time":"1.184","Score":"37.74","KEGG ID":"","MS1 Composite Spectrum":"(551.3904, 1932.9)(552.3942, 694.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H50 N9 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H59 N23 O","Annotations":"[ C26 H59 N23 O, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H59 N23 O","Ionization mode":"-","Mass":"709.527","Retention Time":"2.234","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(744.496, 1346.09)(745.5004, 828.41)(708.5201, 1311.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H59 N23 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H7 Cl N6 O4","Annotations":"[ C26 H7 Cl N6 O4, overall=36.19, db=0.00, mfg=72.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H7 Cl N6 O4","Ionization mode":"-","Mass":"502.0226","Retention Time":"1.427","Score":"36.19","KEGG ID":"","MS1 Composite Spectrum":"(501.0153, 2209.25)(502.0137, 892.06)(503.0141, 955.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H7 Cl N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C26 H7 O2 S","Annotations":"[ C26 H7 O2 S, overall=30.54, db=0.00, mfg=61.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C26 H7 O2 S","Ionization mode":"-","Mass":"383.0171","Retention Time":"1.644","Score":"30.54","KEGG ID":"","MS1 Composite Spectrum":"(382.0098, 2259.56)(383.0139, 958.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H7 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H22 Cl O23 S3","Annotations":"[ C27 H22 Cl O23 S3, overall=38.59, db=0.00, mfg=77.19 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H22 Cl O23 S3","Ionization mode":"-","Mass":"844.9403","Retention Time":"1.424","Score":"38.59","KEGG ID":"","MS1 Composite Spectrum":"(843.933, 2765.08)(844.9368, 1035.7)(845.9322, 1600.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H22 Cl O23 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H26 Cl N2 O S2","Annotations":"[ C27 H26 Cl N2 O S2, overall=35.86, db=0.00, mfg=71.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H26 Cl N2 O S2","Ionization mode":"-","Mass":"493.1172","Retention Time":"1.125","Score":"35.86","KEGG ID":"","MS1 Composite Spectrum":"(492.1099, 1700.95)(493.1146, 773.53)(494.1059, 1041.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H26 Cl N2 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H32 N28 O5","Annotations":"[ C27 H32 N28 O5, overall=34.25, db=0.00, mfg=68.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H32 N28 O5","Ionization mode":"-","Mass":"828.3111","Retention Time":"6.56","Score":"34.25","KEGG ID":"","MS1 Composite Spectrum":"(827.3038, 2576.79)(828.3034, 1156.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N28 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H39 N3 S4","Annotations":"[ C27 H39 N3 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H39 N3 S4","Ionization mode":"-","Mass":"533.2019","Retention Time":"1.113","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(532.1954, 991.82)(578.1997, 1111.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H39 N3 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H5","Annotations":"[ C27 H5, overall=33.03, db=0.00, mfg=66.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H5","Ionization mode":"-","Mass":"329.0378","Retention Time":"1.879","Score":"33.03","KEGG ID":"","MS1 Composite Spectrum":"(328.0305, 1876.34)(329.0316, 604.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H51 N2 O12","Annotations":"[ C27 H51 N2 O12, overall=37.71, db=0.00, mfg=75.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H51 N2 O12","Ionization mode":"-","Mass":"595.3447","Retention Time":"5.946","Score":"37.71","KEGG ID":"","MS1 Composite Spectrum":"(594.3374, 4893.68)(595.3406, 1234.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H51 N2 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C27 H58 N3 O2 S5","Annotations":"[ C27 H58 N3 O2 S5, overall=36.01, db=0.00, mfg=72.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C27 H58 N3 O2 S5","Ionization mode":"-","Mass":"616.3123","Retention Time":"2.104","Score":"36.01","KEGG ID":"","MS1 Composite Spectrum":"(615.305, 1988.13)(616.3113, 1009.11)(617.302, 814.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H58 N3 O2 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H N2 O17","Annotations":"[ C28 H N2 O17, overall=34.35, db=0.00, mfg=68.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H N2 O17","Ionization mode":"-","Mass":"636.9259","Retention Time":"1.215","Score":"34.35","KEGG ID":"","MS1 Composite Spectrum":"(635.9183, 2632.26)(636.924, 777.28)(681.9254, 1011.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H N2 O17","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H16 Cl N12","Annotations":"[ C28 H16 Cl N12, overall=41.48, db=0.00, mfg=82.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H16 Cl N12","Ionization mode":"-","Mass":"555.1317","Retention Time":"1.267","Score":"41.48","KEGG ID":"","MS1 Composite Spectrum":"(554.1244, 1778.58)(555.1264, 649.93)(556.122, 692.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H16 Cl N12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H20 N3","Annotations":"[ C28 H20 N3, overall=36.32, db=0.00, mfg=72.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H20 N3","Ionization mode":"-","Mass":"398.1649","Retention Time":"2.519","Score":"36.32","KEGG ID":"","MS1 Composite Spectrum":"(397.1576, 2945.84)(398.1609, 1150.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H20 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H28 N27 S4","Annotations":"[ C28 H28 N27 S4, overall=33.80, db=0.00, mfg=67.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H28 N27 S4","Ionization mode":"-","Mass":"870.1908","Retention Time":"1.018","Score":"33.8","KEGG ID":"","MS1 Composite Spectrum":"(869.1835, 2544.25)(870.1839, 1475.63)(871.1762, 1315.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H28 N27 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H32 N3 O2","Annotations":"[ C28 H32 N3 O2, overall=37.01, db=0.00, mfg=74.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H32 N3 O2","Ionization mode":"-","Mass":"442.2483","Retention Time":"1.485","Score":"37.01","KEGG ID":"","MS1 Composite Spectrum":"(441.241, 3273.96)(442.2471, 1097.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H32 N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H33 N11 O4","Annotations":"[ C28 H33 N11 O4, overall=35.05, db=0.00, mfg=70.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H33 N11 O4","Ionization mode":"-","Mass":"587.2709","Retention Time":"1.903","Score":"35.05","KEGG ID":"","MS1 Composite Spectrum":"(586.2636, 1967.06)(587.2681, 817.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H33 N11 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H35 N13 O","Annotations":"[ C28 H35 N13 O, overall=35.99, db=0.00, mfg=71.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H35 N13 O","Ionization mode":"-","Mass":"569.3094","Retention Time":"0.83","Score":"35.99","KEGG ID":"","MS1 Composite Spectrum":"(568.3021, 2960.9)(569.3009, 889.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H35 N13 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H4 N2 O15 S2","Annotations":"[ C28 H4 N2 O15 S2, overall=28.87, db=0.00, mfg=57.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H4 N2 O15 S2","Ionization mode":"-","Mass":"671.9065","Retention Time":"5.712","Score":"28.87","KEGG ID":"","MS1 Composite Spectrum":"(670.8992, 2602.51)(671.8997, 972.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H4 N2 O15 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C28 H6 N5 O10","Annotations":"[ C28 H6 N5 O10, overall=34.46, db=0.00, mfg=68.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C28 H6 N5 O10","Ionization mode":"-","Mass":"572.0126","Retention Time":"2.778","Score":"34.46","KEGG ID":"","MS1 Composite Spectrum":"(571.0053, 1857.16)(572.0069, 729.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H6 N5 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H O2","Annotations":"[ C29 H O2, overall=40.19, db=0.00, mfg=80.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H O2","Ionization mode":"-","Mass":"380.9982","Retention Time":"1.972","Score":"40.19","KEGG ID":"","MS1 Composite Spectrum":"(379.9909, 2182.78)(380.9944, 616.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C29 H24 N25 O3","Annotations":"[ C29 H24 N25 O3, overall=34.27, db=0.00, mfg=68.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C29 H24 N25 O3","Ionization mode":"-","Mass":"770.2496","Retention Time":"5.994","Score":"34.27","KEGG ID":"","MS1 Composite Spectrum":"(769.2439, 1108.25)(815.2473, 3839.86)(816.2515, 1743.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H24 N25 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H N3 O3 S","Annotations":"[ C3 H N3 O3 S, overall=23.77, db=0.00, mfg=47.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H N3 O3 S","Ionization mode":"-","Mass":"158.9737","Retention Time":"1.716","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(376.9614, 1008.36)(157.9664, 1354.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H N3 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H12 Cl N5 O2","Annotations":"[ C3 H12 Cl N5 O2, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H12 Cl N5 O2","Ionization mode":"-","Mass":"185.0687","Retention Time":"2.261","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(184.0606, 1119.45)(405.1073, 1865.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H12 Cl N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H12 N3 O2 S2","Annotations":"[ C3 H12 N3 O2 S2, overall=23.76, db=0.00, mfg=47.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H12 N3 O2 S2","Ionization mode":"-","Mass":"186.0362","Retention Time":"1.109","Score":"23.76","KEGG ID":"","MS1 Composite Spectrum":"(417.0722, 2871.22)(185.0274, 2075.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H12 N3 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H13 Cl N7 O2","Annotations":"[ C3 H13 Cl N7 O2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H13 Cl N7 O2","Ionization mode":"-","Mass":"214.0825","Retention Time":"2.268","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(213.0763, 1631.8)(273.0957, 1899.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H13 Cl N7 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H2 O7 S","Annotations":"[ C3 H2 O7 S, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H2 O7 S","Ionization mode":"-","Mass":"181.9535","Retention Time":"2.304","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(180.9467, 1814.67)(226.9504, 754.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H4 Cl2 N6","Annotations":"[ C3 H4 Cl2 N6, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H4 Cl2 N6","Ionization mode":"-","Mass":"193.9866","Retention Time":"2.199","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(192.9802, 1519.81)(252.9993, 1227.51)(238.9844, 1147.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H4 Cl2 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H5 Cl N5 O2 S","Annotations":"[ C3 H5 Cl N5 O2 S, overall=23.77, db=0.00, mfg=47.54 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H5 Cl N5 O2 S","Ionization mode":"-","Mass":"209.9858","Retention Time":"1.103","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(418.9664, 794.07)(208.9781, 1394.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H5 Cl N5 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H6 Cl2 N O -2.146","Annotations":"[ C3 H6 Cl2 N O, overall=23.47, db=0.00, mfg=46.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H6 Cl2 N O -2.146","Ionization mode":"-","Mass":"141.983","Retention Time":"2.146","Score":"23.47","KEGG ID":"","MS1 Composite Spectrum":"(176.9526, 1048.99)(140.9757, 8363.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 Cl2 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H6 N2 O3 S2 -13.362","Annotations":"[ C3 H6 N2 O3 S2, overall=39.68, db=0.00, mfg=79.36 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H6 N2 O3 S2 -13.362","Ionization mode":"-","Mass":"181.9811","Retention Time":"13.362","Score":"39.68","KEGG ID":"","MS1 Composite Spectrum":"(180.9738, 10240.82)(181.978, 951.92)(182.9788, 1069.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 N2 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C3 H6 N3 O4 S2","Annotations":"[ C3 H6 N3 O4 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C3 H6 N3 O4 S2","Ionization mode":"-","Mass":"211.9803","Retention Time":"1.6","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(210.9727, 945.8)(256.9786, 1883.16)(257.9784, 705.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 N3 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H17 Cl3 N3 O S","Annotations":"[ C30 H17 Cl3 N3 O S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H17 Cl3 N3 O S","Ionization mode":"-","Mass":"572.0106","Retention Time":"1.428","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(571.0085, 636.91)(631.0231, 1557.62)(632.0249, 994.2)(633.0207, 2029.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H17 Cl3 N3 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H28 N25 O5","Annotations":"[ C30 H28 N25 O5, overall=33.67, db=0.00, mfg=67.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H28 N25 O5","Ionization mode":"-","Mass":"818.2699","Retention Time":"5.973","Score":"33.67","KEGG ID":"","MS1 Composite Spectrum":"(817.2627, 1884.88)(818.2649, 938.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H28 N25 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H32 N6 O4","Annotations":"[ C30 H32 N6 O4, overall=38.22, db=0.00, mfg=76.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H32 N6 O4","Ionization mode":"-","Mass":"540.2492","Retention Time":"1.643","Score":"38.22","KEGG ID":"","MS1 Composite Spectrum":"(539.242, 2440.04)(540.2434, 805.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H32 N6 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H37 N3","Annotations":"[ C30 H37 N3, overall=35.72, db=0.00, mfg=71.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H37 N3","Ionization mode":"-","Mass":"439.301","Retention Time":"1.34","Score":"35.72","KEGG ID":"","MS1 Composite Spectrum":"(438.2937, 6184.32)(439.2878, 2025.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H37 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H45 N26 O","Annotations":"[ C30 H45 N26 O, overall=31.35, db=0.00, mfg=62.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H45 N26 O","Ionization mode":"-","Mass":"785.4279","Retention Time":"1.138","Score":"31.35","KEGG ID":"","MS1 Composite Spectrum":"(784.4206, 1740.3)(785.4204, 970.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H45 N26 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H50 N3 O22","Annotations":"[ C30 H50 N3 O22, overall=47.17, db=0.00, mfg=94.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H50 N3 O22","Ionization mode":"-","Mass":"804.2871","Retention Time":"6.549","Score":"47.17","KEGG ID":"","MS1 Composite Spectrum":"(803.2783, 1228.6)(849.2855, 3966.19)(850.29, 1565.34)(851.2926, 558.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H50 N3 O22","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H51 Cl N2 O4","Annotations":"[ C30 H51 Cl N2 O4, overall=33.70, db=0.00, mfg=67.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H51 Cl N2 O4","Ionization mode":"-","Mass":"538.3496","Retention Time":"1.321","Score":"33.7","KEGG ID":"","MS1 Composite Spectrum":"(537.3423, 2307.64)(538.3458, 1028.54)(539.3564, 1216.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H51 Cl N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H7 N5 O3","Annotations":"[ C30 H7 N5 O3, overall=39.28, db=0.00, mfg=78.56 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H7 N5 O3","Ionization mode":"-","Mass":"485.0549","Retention Time":"1.527","Score":"39.28","KEGG ID":"","MS1 Composite Spectrum":"(484.0476, 3096.9)(485.0503, 927.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H7 N5 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C30 H9 Cl3 N2 O9 S3","Annotations":"[ C30 H9 Cl3 N2 O9 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C30 H9 Cl3 N2 O9 S3","Ionization mode":"-","Mass":"741.8533","Retention Time":"5.733","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(1528.7021, 720.53)(740.8463, 4399.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H9 Cl3 N2 O9 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H25 N2 O6","Annotations":"[ C31 H25 N2 O6, overall=36.40, db=0.00, mfg=72.80 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H25 N2 O6","Ionization mode":"-","Mass":"521.1713","Retention Time":"1.393","Score":"36.4","KEGG ID":"","MS1 Composite Spectrum":"(520.164, 2133.52)(521.1697, 642.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H25 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H29 Cl N4 O9 S5","Annotations":"[ C31 H29 Cl N4 O9 S5, overall=47.20, db=0.00, mfg=94.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H29 Cl N4 O9 S5","Ionization mode":"-","Mass":"796.0232","Retention Time":"1.428","Score":"47.2","KEGG ID":"","MS1 Composite Spectrum":"(795.0159, 2865.55)(796.019, 1002.24)(797.0115, 1665.46)(798.0121, 647.54)(799.0106, 515.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H29 Cl N4 O9 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H31 N3","Annotations":"[ C31 H31 N3, overall=30.98, db=0.00, mfg=61.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H31 N3","Ionization mode":"-","Mass":"445.2501","Retention Time":"1.475","Score":"30.98","KEGG ID":"","MS1 Composite Spectrum":"(444.2429, 3815.16)(445.2529, 1655.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H31 N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H32 N20","Annotations":"[ C31 H32 N20, overall=37.01, db=0.00, mfg=74.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H32 N20","Ionization mode":"-","Mass":"684.3111","Retention Time":"5.946","Score":"37.01","KEGG ID":"","MS1 Composite Spectrum":"(683.3038, 4207.0)(684.3073, 1748.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H32 N20","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H35 N17 O2","Annotations":"[ C31 H35 N17 O2, overall=29.00, db=0.00, mfg=58.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H35 N17 O2","Ionization mode":"-","Mass":"677.3183","Retention Time":"1.417","Score":"29","KEGG ID":"","MS1 Composite Spectrum":"(676.311, 1771.07)(677.3058, 893.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H35 N17 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H40 N24 O4 S5","Annotations":"[ C31 H40 N24 O4 S5, overall=22.17, db=0.00, mfg=44.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H40 N24 O4 S5","Ionization mode":"-","Mass":"972.2276","Retention Time":"1.016","Score":"22.17","KEGG ID":"","MS1 Composite Spectrum":"(971.2203, 1638.47)(972.2086, 741.41)(973.2037, 595.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H40 N24 O4 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C31 H46 N26 O2","Annotations":"[ C31 H46 N26 O2, overall=34.69, db=0.00, mfg=69.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C31 H46 N26 O2","Ionization mode":"-","Mass":"814.4294","Retention Time":"2.523","Score":"34.69","KEGG ID":"","MS1 Composite Spectrum":"(813.4222, 1223.56)(814.4235, 591.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C31 H46 N26 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H17 N6 O","Annotations":"[ C32 H17 N6 O, overall=36.85, db=0.00, mfg=73.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H17 N6 O","Ionization mode":"-","Mass":"501.1466","Retention Time":"1.668","Score":"36.85","KEGG ID":"","MS1 Composite Spectrum":"(500.1394, 1558.0)(501.142, 658.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H17 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H19 N11 O","Annotations":"[ C32 H19 N11 O, overall=45.69, db=0.00, mfg=91.39 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H19 N11 O","Ionization mode":"-","Mass":"573.1774","Retention Time":"1.079","Score":"45.69","KEGG ID":"","MS1 Composite Spectrum":"(572.1702, 6164.01)(573.1709, 2369.2)(574.1748, 781.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H19 N11 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H34 Cl N3 O2 S2","Annotations":"[ C32 H34 Cl N3 O2 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H34 Cl N3 O2 S2","Ionization mode":"-","Mass":"591.1782","Retention Time":"1.339","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(590.171, 1015.46)(591.1769, 664.9)(592.1664, 981.62)(636.1763, 664.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H34 Cl N3 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H34 Cl2 N20 O6 S","Annotations":"[ C32 H34 Cl2 N20 O6 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H34 Cl2 N20 O6 S","Ionization mode":"-","Mass":"896.2097","Retention Time":"1.011","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(895.2068, 1102.05)(896.1973, 892.83)(897.202, 872.73)(941.205, 1113.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H34 Cl2 N20 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H36 N4 O3 -2.524","Annotations":"[ C32 H36 N4 O3, overall=38.67, db=0.00, mfg=77.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H36 N4 O3 -2.524","Ionization mode":"-","Mass":"524.2784","Retention Time":"2.524","Score":"38.67","KEGG ID":"","MS1 Composite Spectrum":"(559.2472, 1409.84)(523.2719, 2158.27)(524.2742, 728.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H36 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C32 H60 N O S5","Annotations":"[ C32 H60 N O S5, overall=37.20, db=0.00, mfg=74.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C32 H60 N O S5","Ionization mode":"-","Mass":"634.3268","Retention Time":"2.946","Score":"37.2","KEGG ID":"","MS1 Composite Spectrum":"(633.3195, 2388.8)(634.3209, 1000.99)(635.3285, 822.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H60 N O S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H19 N14 O2","Annotations":"[ C33 H19 N14 O2, overall=32.72, db=0.00, mfg=65.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H19 N14 O2","Ionization mode":"-","Mass":"643.1815","Retention Time":"3.256","Score":"32.72","KEGG ID":"","MS1 Composite Spectrum":"(642.174, 1166.82)(702.1955, 1136.76)(703.1991, 599.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H19 N14 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H24 N8","Annotations":"[ C33 H24 N8, overall=28.97, db=0.00, mfg=57.95 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H24 N8","Ionization mode":"-","Mass":"532.2109","Retention Time":"2.445","Score":"28.97","KEGG ID":"","MS1 Composite Spectrum":"(567.181, 802.49)(531.2033, 1206.1)(532.2093, 659.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H24 N8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H25 Cl N3 O2 S","Annotations":"[ C33 H25 Cl N3 O2 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H25 Cl N3 O2 S","Ionization mode":"-","Mass":"562.1375","Retention Time":"1.04","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(561.1316, 1542.4)(562.131, 1073.93)(563.1295, 881.11)(607.1338, 906.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H25 Cl N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H40 N25 O9","Annotations":"[ C33 H40 N25 O9, overall=29.62, db=0.00, mfg=59.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H40 N25 O9","Ionization mode":"-","Mass":"930.3435","Retention Time":"5.677","Score":"29.62","KEGG ID":"","MS1 Composite Spectrum":"(929.3363, 2620.35)(930.3455, 995.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H40 N25 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H49 N23 O2","Annotations":"[ C33 H49 N23 O2, overall=35.77, db=0.00, mfg=71.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H49 N23 O2","Ionization mode":"-","Mass":"799.4449","Retention Time":"1.126","Score":"35.77","KEGG ID":"","MS1 Composite Spectrum":"(798.4376, 1282.84)(799.4394, 554.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H49 N23 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H56 N29 O7","Annotations":"[ C33 H56 N29 O7, overall=31.85, db=0.00, mfg=63.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H56 N29 O7","Ionization mode":"-","Mass":"970.4917","Retention Time":"1.072","Score":"31.85","KEGG ID":"","MS1 Composite Spectrum":"(969.4844, 2082.85)(970.4887, 1098.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H56 N29 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C33 H9 N11 O25 -2.246","Annotations":"[ C33 H9 N11 O25, overall=31.76, db=0.00, mfg=63.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C33 H9 N11 O25 -2.246","Ionization mode":"-","Mass":"958.9774","Retention Time":"2.246","Score":"31.76","KEGG ID":"","MS1 Composite Spectrum":"(957.9701, 2910.07)(958.9715, 779.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H9 N11 O25","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H15 N6","Annotations":"[ C34 H15 N6, overall=32.17, db=0.00, mfg=64.34 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H15 N6","Ionization mode":"-","Mass":"507.1287","Retention Time":"1.267","Score":"32.17","KEGG ID":"","MS1 Composite Spectrum":"(506.1248, 1585.19)(507.1412, 685.6)(552.1243, 1270.58)(553.1205, 788.72)(554.123, 1301.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H15 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H17 N9 O4","Annotations":"[ C34 H17 N9 O4, overall=36.06, db=0.00, mfg=72.11 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H17 N9 O4","Ionization mode":"-","Mass":"615.1402","Retention Time":"2.683","Score":"36.06","KEGG ID":"","MS1 Composite Spectrum":"(614.1329, 1649.92)(615.1374, 677.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H17 N9 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H25 N11 O3","Annotations":"[ C34 H25 N11 O3, overall=34.41, db=0.00, mfg=68.81 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H25 N11 O3","Ionization mode":"-","Mass":"635.2145","Retention Time":"1.903","Score":"34.41","KEGG ID":"","MS1 Composite Spectrum":"(634.2073, 1731.2)(635.2104, 832.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H25 N11 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H42 N8 O8 S","Annotations":"[ C34 H42 N8 O8 S, overall=47.88, db=0.00, mfg=95.76 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H42 N8 O8 S","Ionization mode":"-","Mass":"722.2839","Retention Time":"6.564","Score":"47.88","KEGG ID":"","MS1 Composite Spectrum":"(721.2763, 1721.46)(781.2978, 12806.2)(782.3012, 5244.75)(783.3026, 1842.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H42 N8 O8 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C34 H8 N5 O19","Annotations":"[ C34 H8 N5 O19, overall=33.63, db=0.00, mfg=67.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C34 H8 N5 O19","Ionization mode":"-","Mass":"789.9824","Retention Time":"2.063","Score":"33.63","KEGG ID":"","MS1 Composite Spectrum":"(788.9752, 2600.15)(789.9771, 806.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H8 N5 O19","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H11 N9 O","Annotations":"[ C35 H11 N9 O, overall=32.20, db=0.00, mfg=64.40 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H11 N9 O","Ionization mode":"-","Mass":"573.1086","Retention Time":"0.987","Score":"32.2","KEGG ID":"","MS1 Composite Spectrum":"(572.1013, 1773.05)(573.1051, 965.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H11 N9 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H12 Cl N14 O7 S2 -2.296","Annotations":"[ C35 H12 Cl N14 O7 S2, overall=32.73, db=0.00, mfg=65.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H12 Cl N14 O7 S2 -2.296","Ionization mode":"-","Mass":"839.0154","Retention Time":"2.296","Score":"32.73","KEGG ID":"","MS1 Composite Spectrum":"(838.0081, 1391.84)(839.0065, 783.81)(840.0027, 779.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H12 Cl N14 O7 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H21 N15 O","Annotations":"[ C35 H21 N15 O, overall=35.83, db=0.00, mfg=71.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H21 N15 O","Ionization mode":"-","Mass":"667.2057","Retention Time":"2.533","Score":"35.83","KEGG ID":"","MS1 Composite Spectrum":"(666.1984, 3088.69)(667.2008, 1420.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H21 N15 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C35 H27 N8 O3","Annotations":"[ C35 H27 N8 O3, overall=30.74, db=0.00, mfg=61.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C35 H27 N8 O3","Ionization mode":"-","Mass":"607.2201","Retention Time":"1.576","Score":"30.74","KEGG ID":"","MS1 Composite Spectrum":"(606.2129, 1668.27)(607.2167, 1004.39)(652.2181, 1162.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H27 N8 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H11 N12 O","Annotations":"[ C36 H11 N12 O, overall=29.96, db=0.00, mfg=59.92 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H11 N12 O","Ionization mode":"-","Mass":"627.1192","Retention Time":"1.119","Score":"29.96","KEGG ID":"","MS1 Composite Spectrum":"(626.1119, 2617.98)(627.11, 1369.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H11 N12 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H27 N8 O4","Annotations":"[ C36 H27 N8 O4, overall=29.77, db=0.00, mfg=59.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H27 N8 O4","Ionization mode":"-","Mass":"635.2148","Retention Time":"2.53","Score":"29.77","KEGG ID":"","MS1 Composite Spectrum":"(634.2079, 1084.22)(680.2127, 1340.94)(681.2176, 833.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H27 N8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H33 N2 -1.532","Annotations":"[ C36 H33 N2, overall=31.37, db=0.00, mfg=62.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H33 N2 -1.532","Ionization mode":"-","Mass":"493.2641","Retention Time":"1.532","Score":"31.37","KEGG ID":"","MS1 Composite Spectrum":"(492.2568, 2185.06)(493.2629, 1085.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H33 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C36 H60 N3 O29","Annotations":"[ C36 H60 N3 O29, overall=31.71, db=0.00, mfg=63.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C36 H60 N3 O29","Ionization mode":"-","Mass":"998.3308","Retention Time":"5.68","Score":"31.71","KEGG ID":"","MS1 Composite Spectrum":"(997.3235, 2603.45)(998.3288, 805.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H60 N3 O29","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H27 N8 O","Annotations":"[ C37 H27 N8 O, overall=33.63, db=0.00, mfg=67.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H27 N8 O","Ionization mode":"-","Mass":"599.2301","Retention Time":"1.036","Score":"33.63","KEGG ID":"","MS1 Composite Spectrum":"(598.2229, 2882.96)(599.2298, 1169.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H27 N8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H31 N","Annotations":"[ C37 H31 N, overall=33.64, db=0.00, mfg=67.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H31 N","Ionization mode":"-","Mass":"489.2476","Retention Time":"1.738","Score":"33.64","KEGG ID":"","MS1 Composite Spectrum":"(488.2403, 2266.21)(489.2398, 924.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H31 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H35 Cl N9 O2","Annotations":"[ C37 H35 Cl N9 O2, overall=35.36, db=0.00, mfg=70.72 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H35 Cl N9 O2","Ionization mode":"-","Mass":"672.2609","Retention Time":"1.407","Score":"35.36","KEGG ID":"","MS1 Composite Spectrum":"(671.2536, 1706.95)(672.2545, 1082.92)(673.2505, 842.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H35 Cl N9 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H37 N14","Annotations":"[ C37 H37 N14, overall=23.23, db=0.00, mfg=46.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H37 N14","Ionization mode":"-","Mass":"677.3355","Retention Time":"1.449","Score":"23.23","KEGG ID":"","MS1 Composite Spectrum":"(676.3282, 1510.67)(677.3145, 827.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H37 N14","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C37 H57 Cl2 N6 O2 S","Annotations":"[ C37 H57 Cl2 N6 O2 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C37 H57 Cl2 N6 O2 S","Ionization mode":"-","Mass":"719.3638","Retention Time":"1.12","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(1437.7201, 1889.83)(1438.725, 1584.3)(1439.7261, 901.41)(718.3568, 807.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H57 Cl2 N6 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H19 N10","Annotations":"[ C38 H19 N10, overall=28.89, db=0.00, mfg=57.79 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H19 N10","Ionization mode":"-","Mass":"615.1796","Retention Time":"1.121","Score":"28.89","KEGG ID":"","MS1 Composite Spectrum":"(614.1727, 1461.41)(615.1713, 806.68)(660.1774, 1007.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H19 N10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H29 N6 O2","Annotations":"[ C38 H29 N6 O2, overall=36.73, db=0.00, mfg=73.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H29 N6 O2","Ionization mode":"-","Mass":"601.2351","Retention Time":"3.556","Score":"36.73","KEGG ID":"","MS1 Composite Spectrum":"(600.2279, 1844.23)(601.2308, 722.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H29 N6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H32 N11","Annotations":"[ C38 H32 N11, overall=34.78, db=0.00, mfg=69.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H32 N11","Ionization mode":"-","Mass":"642.2833","Retention Time":"2.128","Score":"34.78","KEGG ID":"","MS1 Composite Spectrum":"(641.2758, 1342.38)(642.2808, 597.77)(687.2821, 700.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H32 N11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H48 N21","Annotations":"[ C38 H48 N21, overall=32.53, db=0.00, mfg=65.07 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H48 N21","Ionization mode":"-","Mass":"798.4386","Retention Time":"1.152","Score":"32.53","KEGG ID":"","MS1 Composite Spectrum":"(797.4314, 2949.36)(798.436, 1559.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H48 N21","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C38 H7 N O6 S5","Annotations":"[ C38 H7 N O6 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C38 H7 N O6 S5","Ionization mode":"-","Mass":"732.8841","Retention Time":"5.715","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(731.8804, 1168.54)(1500.7314, 1260.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H7 N O6 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H17","Annotations":"[ C39 H17, overall=31.36, db=0.00, mfg=62.73 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H17","Ionization mode":"-","Mass":"485.1347","Retention Time":"0.963","Score":"31.36","KEGG ID":"","MS1 Composite Spectrum":"(484.1275, 2638.34)(485.1306, 1343.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H17","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H17 N6","Annotations":"[ C39 H17 N6, overall=34.52, db=0.00, mfg=69.03 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H17 N6","Ionization mode":"-","Mass":"569.1515","Retention Time":"0.942","Score":"34.52","KEGG ID":"","MS1 Composite Spectrum":"(568.1458, 1139.72)(614.1492, 2488.7)(615.1514, 1175.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H17 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H29 N O3","Annotations":"[ C39 H29 N O3, overall=25.47, db=0.00, mfg=50.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H29 N O3","Ionization mode":"-","Mass":"559.2105","Retention Time":"6.053","Score":"25.47","KEGG ID":"","MS1 Composite Spectrum":"(558.2032, 2531.0)(559.2211, 1499.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H29 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H30 N5 S5","Annotations":"[ C39 H30 N5 S5, overall=34.66, db=0.00, mfg=69.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H30 N5 S5","Ionization mode":"-","Mass":"728.1127","Retention Time":"1.06","Score":"34.66","KEGG ID":"","MS1 Composite Spectrum":"(727.1054, 2477.07)(728.1038, 1533.14)(729.1009, 956.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H30 N5 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H5 Cl N2 O2","Annotations":"[ C39 H5 Cl N2 O2, overall=32.11, db=0.00, mfg=64.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H5 Cl N2 O2","Ionization mode":"-","Mass":"568.0058","Retention Time":"1.107","Score":"32.11","KEGG ID":"","MS1 Composite Spectrum":"(566.9985, 1261.15)(567.9975, 746.65)(568.9943, 729.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H5 Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C39 H50 N6 O9 S5","Annotations":"[ C39 H50 N6 O9 S5, overall=32.64, db=0.00, mfg=65.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C39 H50 N6 O9 S5","Ionization mode":"-","Mass":"906.2229","Retention Time":"5.988","Score":"32.64","KEGG ID":"","MS1 Composite Spectrum":"(905.213, 951.96)(951.2219, 1902.77)(952.2246, 917.56)(953.2349, 843.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H50 N6 O9 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H Cl N O2 S","Annotations":"[ C4 H Cl N O2 S, overall=22.16, db=0.00, mfg=44.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H Cl N O2 S","Ionization mode":"-","Mass":"161.9427","Retention Time":"2.133","Score":"22.16","KEGG ID":"","MS1 Composite Spectrum":"(160.9354, 11359.8)(206.9407, 637.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H Cl N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H Cl2 O9 S","Annotations":"[ C4 H Cl2 O9 S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H Cl2 O9 S","Ionization mode":"-","Mass":"294.872","Retention Time":"1.353","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(329.8416, 829.39)(293.8646, 2225.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H Cl2 O9 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H N3 O5 S","Annotations":"[ C4 H N3 O5 S, overall=26.54, db=0.00, mfg=53.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H N3 O5 S","Ionization mode":"-","Mass":"202.9649","Retention Time":"1.409","Score":"26.54","KEGG ID":"","MS1 Composite Spectrum":"(201.9576, 7196.91)(202.9577, 1520.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H10 Cl2 N3 O","Annotations":"[ C4 H10 Cl2 N3 O, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H10 Cl2 N3 O","Ionization mode":"-","Mass":"186.0205","Retention Time":"1.51","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(431.0573, 1349.37)(185.0128, 1971.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 Cl2 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H10 N O S","Annotations":"[ C4 H10 N O S, overall=42.36, db=0.00, mfg=84.71 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H10 N O S","Ionization mode":"-","Mass":"120.0486","Retention Time":"1.191","Score":"42.36","KEGG ID":"","MS1 Composite Spectrum":"(119.0408, 56939.12)(120.0442, 4200.24)(165.0469, 300213.78)(166.0501, 34119.84)(167.0531, 4227.3)(168.0589, 581.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 N O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H10 N O2 S","Annotations":"[ C4 H10 N O2 S, overall=26.41, db=0.00, mfg=52.82 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H10 N O2 S","Ionization mode":"-","Mass":"136.0442","Retention Time":"1.194","Score":"26.41","KEGG ID":"","MS1 Composite Spectrum":"(135.0382, 1093.58)(195.0577, 5031.76)(196.0563, 1066.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H11 O S","Annotations":"[ C4 H11 O S, overall=30.09, db=0.00, mfg=60.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H11 O S","Ionization mode":"-","Mass":"107.0531","Retention Time":"1.195","Score":"30.09","KEGG ID":"","MS1 Composite Spectrum":"(106.0458, 7440.62)(107.0497, 1274.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H11 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H14 N4 O S2","Annotations":"[ C4 H14 N4 O S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H14 N4 O S2","Ionization mode":"-","Mass":"198.0622","Retention Time":"1.615","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(197.0536, 2204.59)(257.0768, 2045.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H14 N4 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H2 Cl2 O","Annotations":"[ C4 H2 Cl2 O, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H2 Cl2 O","Ionization mode":"-","Mass":"135.9477","Retention Time":"2.346","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(134.9401, 3597.56)(180.9464, 1416.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H2 Cl2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H3 N3 S3","Annotations":"[ C4 H3 N3 S3, overall=35.71, db=0.00, mfg=71.42 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H3 N3 S3","Ionization mode":"-","Mass":"188.949","Retention Time":"1.248","Score":"35.71","KEGG ID":"","MS1 Composite Spectrum":"(187.9417, 30593.07)(188.9426, 5616.87)(189.9418, 1082.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H3 N3 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H4 Cl N3","Annotations":"[ C4 H4 Cl N3, overall=23.78, db=0.00, mfg=47.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H4 Cl N3","Ionization mode":"-","Mass":"129.01","Retention Time":"2.259","Score":"23.78","KEGG ID":"","MS1 Composite Spectrum":"(303.0185, 1630.32)(128.0022, 716.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H4 Cl N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H6 N2 O2 S2","Annotations":"[ C4 H6 N2 O2 S2, overall=23.74, db=0.00, mfg=47.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H6 N2 O2 S2","Ionization mode":"-","Mass":"177.9868","Retention Time":"13.433","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(176.9793, 3406.5)(222.9851, 3558.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H6 S","Annotations":"[ C4 H6 S, overall=23.73, db=0.00, mfg=47.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H6 S","Ionization mode":"-","Mass":"86.0185","Retention Time":"2.747","Score":"23.73","KEGG ID":"","MS1 Composite Spectrum":"(231.0517, 1107.41)(85.0109, 986.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C4 H7 Cl3 N5 O S","Annotations":"[ C4 H7 Cl3 N5 O S, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C4 H7 Cl3 N5 O S","Ionization mode":"-","Mass":"277.9434","Retention Time":"7.285","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(276.9363, 1208.26)(322.9415, 2599.33)(323.9422, 980.76)(324.9406, 865.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H7 Cl3 N5 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H15 N6 O23","Annotations":"[ C40 H15 N6 O23, overall=28.11, db=0.00, mfg=56.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H15 N6 O23","Ionization mode":"-","Mass":"947.0193","Retention Time":"2.219","Score":"28.11","KEGG ID":"","MS1 Composite Spectrum":"(946.012, 1575.01)(947.0109, 879.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H15 N6 O23","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H17 N12 O","Annotations":"[ C40 H17 N12 O, overall=32.19, db=0.00, mfg=64.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H17 N12 O","Ionization mode":"-","Mass":"681.1639","Retention Time":"1.078","Score":"32.19","KEGG ID":"","MS1 Composite Spectrum":"(680.1567, 2120.63)(681.1607, 1201.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H17 N12 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H2 Cl2 N6 O4 S3","Annotations":"[ C40 H2 Cl2 N6 O4 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H2 Cl2 N6 O4 S3","Ionization mode":"-","Mass":"795.8646","Retention Time":"5.67","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(1590.7189, 1449.05)(794.8604, 899.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H2 Cl2 N6 O4 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H31 Cl N2 O3","Annotations":"[ C40 H31 Cl N2 O3, overall=36.55, db=0.00, mfg=73.10 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H31 Cl N2 O3","Ionization mode":"-","Mass":"622.2016","Retention Time":"2.537","Score":"36.55","KEGG ID":"","MS1 Composite Spectrum":"(621.1943, 1815.88)(622.1989, 999.66)(623.1962, 962.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H31 Cl N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H36 N5 O4","Annotations":"[ C40 H36 N5 O4, overall=30.72, db=0.00, mfg=61.44 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H36 N5 O4","Ionization mode":"-","Mass":"650.2745","Retention Time":"1.518","Score":"30.72","KEGG ID":"","MS1 Composite Spectrum":"(685.2437, 810.74)(649.2624, 805.62)(695.2739, 2350.99)(696.2799, 1291.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H36 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H37 Cl N4 O2 S2","Annotations":"[ C40 H37 Cl N4 O2 S2, overall=36.83, db=0.00, mfg=73.65 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H37 Cl N4 O2 S2","Ionization mode":"-","Mass":"704.205","Retention Time":"1.426","Score":"36.83","KEGG ID":"","MS1 Composite Spectrum":"(703.1978, 1424.79)(704.201, 817.01)(705.1955, 893.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H37 Cl N4 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H42 N10","Annotations":"[ C40 H42 N10, overall=30.09, db=0.00, mfg=60.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H42 N10","Ionization mode":"-","Mass":"662.3581","Retention Time":"2.94","Score":"30.09","KEGG ID":"","MS1 Composite Spectrum":"(661.3508, 1726.3)(662.3551, 1114.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H42 N10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H44 N9 O","Annotations":"[ C40 H44 N9 O, overall=34.19, db=0.00, mfg=68.38 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H44 N9 O","Ionization mode":"-","Mass":"666.3671","Retention Time":"0.974","Score":"34.19","KEGG ID":"","MS1 Composite Spectrum":"(665.3598, 1435.27)(666.361, 684.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H44 N9 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H47 N12 O2","Annotations":"[ C40 H47 N12 O2, overall=35.04, db=0.00, mfg=70.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H47 N12 O2","Ionization mode":"-","Mass":"727.394","Retention Time":"1.573","Score":"35.04","KEGG ID":"","MS1 Composite Spectrum":"(726.3867, 2477.17)(727.3899, 1084.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H47 N12 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H48 N S3","Annotations":"[ C40 H48 N S3, overall=32.55, db=0.00, mfg=65.09 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H48 N S3","Ionization mode":"-","Mass":"638.2937","Retention Time":"2.129","Score":"32.55","KEGG ID":"","MS1 Composite Spectrum":"(637.2865, 2380.55)(638.2883, 1485.97)(639.2953, 1153.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H48 N S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C40 H49 N24 O8","Annotations":"[ C40 H49 N24 O8, overall=30.22, db=0.00, mfg=60.45 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C40 H49 N24 O8","Ionization mode":"-","Mass":"993.4169","Retention Time":"1.109","Score":"30.22","KEGG ID":"","MS1 Composite Spectrum":"(992.4096, 1549.91)(993.4105, 1042.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H49 N24 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C41 H39 N","Annotations":"[ C41 H39 N, overall=29.58, db=0.00, mfg=59.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C41 H39 N","Ionization mode":"-","Mass":"545.3054","Retention Time":"2.5","Score":"29.58","KEGG ID":"","MS1 Composite Spectrum":"(544.2981, 1644.84)(545.3088, 839.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H39 N","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H31 N2 S2","Annotations":"[ C42 H31 N2 S2, overall=40.52, db=0.00, mfg=81.05 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H31 N2 S2","Ionization mode":"-","Mass":"627.1924","Retention Time":"1.155","Score":"40.52","KEGG ID":"","MS1 Composite Spectrum":"(626.1852, 3339.01)(627.1851, 1800.44)(628.1856, 849.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H31 N2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C42 H74 Cl N6 O","Annotations":"[ C42 H74 Cl N6 O, overall=35.01, db=0.00, mfg=70.02 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C42 H74 Cl N6 O","Ionization mode":"-","Mass":"713.5584","Retention Time":"2.498","Score":"35.01","KEGG ID":"","MS1 Composite Spectrum":"(712.5511, 2559.57)(713.554, 966.59)(714.5643, 940.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H74 Cl N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H63 N20 O4","Annotations":"[ C43 H63 N20 O4, overall=31.18, db=0.00, mfg=62.37 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H63 N20 O4","Ionization mode":"-","Mass":"923.5333","Retention Time":"1.695","Score":"31.18","KEGG ID":"","MS1 Composite Spectrum":"(922.526, 1509.92)(923.5296, 931.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H63 N20 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C43 H69 N8","Annotations":"[ C43 H69 N8, overall=34.11, db=0.00, mfg=68.22 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C43 H69 N8","Ionization mode":"-","Mass":"697.5636","Retention Time":"1.888","Score":"34.11","KEGG ID":"","MS1 Composite Spectrum":"(696.5563, 2135.2)(697.56, 1037.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H69 N8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H28 N18 O9","Annotations":"[ C44 H28 N18 O9, overall=30.62, db=0.00, mfg=61.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H28 N18 O9","Ionization mode":"-","Mass":"952.2293","Retention Time":"5.994","Score":"30.62","KEGG ID":"","MS1 Composite Spectrum":"(951.222, 1825.09)(952.2226, 1097.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H28 N18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H36 N2 O3","Annotations":"[ C44 H36 N2 O3, overall=31.79, db=0.00, mfg=63.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H36 N2 O3","Ionization mode":"-","Mass":"640.2722","Retention Time":"1.709","Score":"31.79","KEGG ID":"","MS1 Composite Spectrum":"(639.2649, 1480.18)(640.2687, 879.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H36 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H37 O2","Annotations":"[ C44 H37 O2, overall=30.31, db=0.00, mfg=60.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H37 O2","Ionization mode":"-","Mass":"597.2786","Retention Time":"3.26","Score":"30.31","KEGG ID":"","MS1 Composite Spectrum":"(596.2713, 1408.38)(597.2788, 724.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H37 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H38 N4 O","Annotations":"[ C44 H38 N4 O, overall=46.27, db=0.00, mfg=92.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H38 N4 O","Ionization mode":"-","Mass":"638.3054","Retention Time":"5.948","Score":"46.27","KEGG ID":"","MS1 Composite Spectrum":"(637.2986, 1051.19)(683.3036, 3832.53)(684.3054, 1842.78)(685.3116, 673.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H38 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C44 H54 N24 O3","Annotations":"[ C44 H54 N24 O3, overall=31.37, db=0.00, mfg=62.75 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C44 H54 N24 O3","Ionization mode":"-","Mass":"966.4805","Retention Time":"1.075","Score":"31.37","KEGG ID":"","MS1 Composite Spectrum":"(965.4732, 28157.31)(966.4763, 17273.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H54 N24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H49 N2 O4","Annotations":"[ C45 H49 N2 O4, overall=31.87, db=0.00, mfg=63.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H49 N2 O4","Ionization mode":"-","Mass":"681.3692","Retention Time":"1.518","Score":"31.87","KEGG ID":"","MS1 Composite Spectrum":"(680.3619, 2240.82)(681.3655, 1328.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H49 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H57 Cl N5 O18","Annotations":"[ C45 H57 Cl N5 O18, overall=36.10, db=0.00, mfg=72.21 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H57 Cl N5 O18","Ionization mode":"-","Mass":"990.3382","Retention Time":"1.435","Score":"36.1","KEGG ID":"","MS1 Composite Spectrum":"(989.3309, 1704.36)(990.3375, 882.98)(991.3299, 918.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H57 Cl N5 O18","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H91 N4 S","Annotations":"[ C45 H91 N4 S, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H91 N4 S","Ionization mode":"-","Mass":"719.6976","Retention Time":"5.772","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(1438.3854, 561.01)(1484.4027, 662.51)(718.689, 1435.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H91 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C45 H93 Cl2 N6","Annotations":"[ C45 H93 Cl2 N6, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C45 H93 Cl2 N6","Ionization mode":"-","Mass":"787.685","Retention Time":"5.774","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(1620.368, 609.7)(786.6767, 1771.28)(1610.3477, 683.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H93 Cl2 N6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H2 N2 O5","Annotations":"[ C46 H2 N2 O5, overall=32.66, db=0.00, mfg=65.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H2 N2 O5","Ionization mode":"-","Mass":"661.9968","Retention Time":"1.478","Score":"32.66","KEGG ID":"","MS1 Composite Spectrum":"(660.9896, 2237.37)(661.9917, 1182.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H2 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H42 N2 O3","Annotations":"[ C46 H42 N2 O3, overall=25.13, db=0.00, mfg=50.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H42 N2 O3","Ionization mode":"-","Mass":"670.3166","Retention Time":"1.501","Score":"25.13","KEGG ID":"","MS1 Composite Spectrum":"(669.3093, 1245.55)(670.3127, 860.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H42 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C46 H89 N7 O2","Annotations":"[ C46 H89 N7 O2, overall=23.79, db=0.00, mfg=47.57 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C46 H89 N7 O2","Ionization mode":"-","Mass":"771.7072","Retention Time":"5.773","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(1542.4012, 734.66)(770.7003, 2235.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H89 N7 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H44 N8 O4 S5","Annotations":"[ C47 H44 N8 O4 S5, overall=26.76, db=0.00, mfg=53.52 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H44 N8 O4 S5","Ionization mode":"-","Mass":"944.2103","Retention Time":"1.012","Score":"26.76","KEGG ID":"","MS1 Composite Spectrum":"(943.203, 1596.62)(944.1996, 1203.62)(945.1948, 999.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H44 N8 O4 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C47 H45 O3","Annotations":"[ C47 H45 O3, overall=31.46, db=0.00, mfg=62.91 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C47 H45 O3","Ionization mode":"-","Mass":"657.337","Retention Time":"1.517","Score":"31.46","KEGG ID":"","MS1 Composite Spectrum":"(656.3297, 1717.25)(657.3282, 1114.12)(658.3403, 674.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C47 H45 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C48 H80 O10","Annotations":"[ C48 H80 O10, overall=47.71, db=0.00, mfg=95.41 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C48 H80 O10","Ionization mode":"-","Mass":"816.5752","Retention Time":"1.836","Score":"47.71","KEGG ID":"","MS1 Composite Spectrum":"(815.5679, 5840.86)(816.5718, 2999.44)(817.5743, 1142.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C48 H80 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C49 H25 N2 O3","Annotations":"[ C49 H25 N2 O3, overall=30.64, db=0.00, mfg=61.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C49 H25 N2 O3","Ionization mode":"-","Mass":"689.1868","Retention Time":"2.531","Score":"30.64","KEGG ID":"","MS1 Composite Spectrum":"(688.1796, 1497.93)(689.1815, 965.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C49 H25 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H10 N O2 S","Annotations":"[ C5 H10 N O2 S, overall=21.25, db=0.00, mfg=42.50 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H10 N O2 S","Ionization mode":"-","Mass":"148.0448","Retention Time":"1.197","Score":"21.25","KEGG ID":"","MS1 Composite Spectrum":"(355.1034, 715.57)(147.0369, 1203.6)(193.0433, 2414.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H10 O6 S -1.842","Annotations":"[ C5 H10 O6 S, overall=42.24, db=0.00, mfg=84.49 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H10 O6 S -1.842","Ionization mode":"-","Mass":"198.0201","Retention Time":"1.842","Score":"42.24","KEGG ID":"","MS1 Composite Spectrum":"(197.0132, 8015.0)(198.0105, 844.94)(199.0107, 669.43)(257.0308, 1408.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H11 Cl N O7 S","Annotations":"[ C5 H11 Cl N O7 S, overall=23.79, db=0.00, mfg=47.58 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H11 Cl N O7 S","Ionization mode":"-","Mass":"263.9947","Retention Time":"1.194","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(262.9871, 2004.82)(308.9932, 3687.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 Cl N O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H12 N3 S3","Annotations":"[ C5 H12 N3 S3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H12 N3 S3","Ionization mode":"-","Mass":"210.0196","Retention Time":"1.083","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(209.0121, 2465.94)(255.0184, 899.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N3 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H12 N4 S3","Annotations":"[ C5 H12 N4 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H12 N4 S3","Ionization mode":"-","Mass":"224.0231","Retention Time":"1.188","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(223.0161, 1761.49)(269.0206, 922.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N4 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H14 N S","Annotations":"[ C5 H14 N S, overall=19.00, db=0.00, mfg=38.00 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H14 N S","Ionization mode":"-","Mass":"120.0869","Retention Time":"1.091","Score":"19","KEGG ID":"","MS1 Composite Spectrum":"(239.1637, 1306.7)(119.0801, 3218.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H14 N S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H15 Cl N4 O4","Annotations":"[ C5 H15 Cl N4 O4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H15 Cl N4 O4","Ionization mode":"-","Mass":"230.0789","Retention Time":"6.05","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(459.1455, 874.13)(265.0494, 1230.52)(229.0709, 864.35)(289.0928, 2270.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H15 Cl N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H16 N3 S5","Annotations":"[ C5 H16 N3 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H16 N3 S5","Ionization mode":"-","Mass":"277.9927","Retention Time":"2.927","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(276.9875, 1540.63)(322.989, 2054.32)(323.9885, 793.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H16 N3 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H2 N O7 S","Annotations":"[ C5 H2 N O7 S, overall=33.81, db=0.00, mfg=67.63 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H2 N O7 S","Ionization mode":"-","Mass":"219.9546","Retention Time":"1.865","Score":"33.81","KEGG ID":"","MS1 Composite Spectrum":"(218.9473, 7162.02)(219.9502, 940.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H2 N O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H2 O5 S","Annotations":"[ C5 H2 O5 S, overall=27.93, db=0.00, mfg=55.85 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H2 O5 S","Ionization mode":"-","Mass":"173.9629","Retention Time":"0.917","Score":"27.93","KEGG ID":"","MS1 Composite Spectrum":"(172.9551, 1498.29)(218.9614, 3754.18)(219.9629, 847.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H3 Cl N O4 S2","Annotations":"[ C5 H3 Cl N O4 S2, overall=36.04, db=0.00, mfg=72.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H3 Cl N O4 S2","Ionization mode":"-","Mass":"239.9204","Retention Time":"3.948","Score":"36.04","KEGG ID":"","MS1 Composite Spectrum":"(238.9131, 2601.33)(239.9132, 466.24)(240.909, 937.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H3 Cl N O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H4 N O","Annotations":"[ C5 H4 N O, overall=23.74, db=0.00, mfg=47.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H4 N O","Ionization mode":"-","Mass":"94.0299","Retention Time":"1.192","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(93.0227, 3610.05)(153.0433, 1099.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H6 Cl O4 -2.128","Annotations":"[ C5 H6 Cl O4, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H6 Cl O4 -2.128","Ionization mode":"-","Mass":"164.9957","Retention Time":"2.128","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(199.9649, 1153.23)(163.9887, 1688.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 Cl O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H7 Cl N O5","Annotations":"[ C5 H7 Cl N O5, overall=23.74, db=0.00, mfg=47.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H7 Cl N O5","Ionization mode":"-","Mass":"195.9982","Retention Time":"1.202","Score":"23.74","KEGG ID":"","MS1 Composite Spectrum":"(194.9908, 130340.95)(240.9993, 1241.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H7 Cl N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H8 N2","Annotations":"[ C5 H8 N2, overall=43.18, db=0.00, mfg=86.35 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H8 N2","Ionization mode":"-","Mass":"96.0686","Retention Time":"6.27","Score":"43.18","KEGG ID":"","MS1 Composite Spectrum":"(95.0614, 7881.13)(96.0642, 655.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C5 H9 Cl N2 O","Annotations":"[ C5 H9 Cl N2 O, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C5 H9 Cl N2 O","Ionization mode":"-","Mass":"148.0403","Retention Time":"1.198","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(147.0331, 2618.29)(207.0541, 2759.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H9 Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C50 H22 Cl N15 O2","Annotations":"[ C50 H22 Cl N15 O2, overall=26.73, db=0.00, mfg=53.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C50 H22 Cl N15 O2","Ionization mode":"-","Mass":"899.1783","Retention Time":"1.037","Score":"26.73","KEGG ID":"","MS1 Composite Spectrum":"(898.171, 1630.73)(899.169, 1145.63)(900.162, 1102.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C50 H22 Cl N15 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C52 H73 O17","Annotations":"[ C52 H73 O17, overall=28.63, db=0.00, mfg=57.26 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C52 H73 O17","Ionization mode":"-","Mass":"969.485","Retention Time":"1.084","Score":"28.63","KEGG ID":"","MS1 Composite Spectrum":"(968.4777, 2792.15)(969.4841, 1688.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C52 H73 O17","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C53 H5 N5 O8","Annotations":"[ C53 H5 N5 O8, overall=26.87, db=0.00, mfg=53.74 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C53 H5 N5 O8","Ionization mode":"-","Mass":"839.015","Retention Time":"2.153","Score":"26.87","KEGG ID":"","MS1 Composite Spectrum":"(838.0077, 1371.91)(839.005, 816.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C53 H5 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C54 H74 N O3 S5","Annotations":"[ C54 H74 N O3 S5, overall=37.58, db=0.00, mfg=75.15 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C54 H74 N O3 S5","Ionization mode":"-","Mass":"944.4269","Retention Time":"1.04","Score":"37.58","KEGG ID":"","MS1 Composite Spectrum":"(943.4196, 2048.31)(944.4233, 1390.12)(945.4189, 1130.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C54 H74 N O3 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C55 H42 N6 O","Annotations":"[ C55 H42 N6 O, overall=27.16, db=0.00, mfg=54.31 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C55 H42 N6 O","Ionization mode":"-","Mass":"802.3395","Retention Time":"1.151","Score":"27.16","KEGG ID":"","MS1 Composite Spectrum":"(801.3323, 1705.96)(802.3406, 1178.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C55 H42 N6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C56 H68 N7 O3 S3","Annotations":"[ C56 H68 N7 O3 S3, overall=39.09, db=0.00, mfg=78.18 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C56 H68 N7 O3 S3","Ionization mode":"-","Mass":"982.4541","Retention Time":"1.067","Score":"39.09","KEGG ID":"","MS1 Composite Spectrum":"(981.4468, 2461.23)(982.4506, 1654.6)(983.449, 1207.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C56 H68 N7 O3 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C58 H12 N4","Annotations":"[ C58 H12 N4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C58 H12 N4","Ionization mode":"-","Mass":"764.1069","Retention Time":"1.024","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(763.0998, 1947.44)(764.0999, 1261.77)(765.0954, 3038.51)(766.099, 2217.07)(767.0925, 1804.76)(809.1044, 666.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C58 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 Cl2 N4 O7","Annotations":"[ C6 Cl2 N4 O7, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 Cl2 N4 O7","Ionization mode":"-","Mass":"309.9139","Retention Time":"7.24","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(308.9065, 1192.47)(354.9126, 835.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 Cl2 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H N2 O6","Annotations":"[ C6 H N2 O6, overall=39.71, db=0.00, mfg=79.43 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H N2 O6","Ionization mode":"-","Mass":"196.9835","Retention Time":"2.304","Score":"39.71","KEGG ID":"","MS1 Composite Spectrum":"(195.9763, 7375.71)(196.9756, 580.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H O8 S -1.248","Annotations":"[ C6 H O8 S, overall=39.35, db=0.00, mfg=78.70 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H O8 S -1.248","Ionization mode":"-","Mass":"232.9387","Retention Time":"1.248","Score":"39.35","KEGG ID":"","MS1 Composite Spectrum":"(231.9315, 92105.04)(232.9327, 14064.83)(233.933, 5535.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H O8 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H12 O7 S","Annotations":"[ C6 H12 O7 S, overall=35.74, db=0.00, mfg=71.47 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H12 O7 S","Ionization mode":"-","Mass":"228.0321","Retention Time":"2.154","Score":"35.74","KEGG ID":"","MS1 Composite Spectrum":"(263.003, 5568.76)(227.0235, 3820.18)(228.027, 963.77)(229.0208, 180.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H12 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H13 Cl N8 O","Annotations":"[ C6 H13 Cl N8 O, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H13 Cl N8 O","Ionization mode":"-","Mass":"248.0897","Retention Time":"6.052","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(283.0595, 810.23)(247.0819, 2061.74)(293.0889, 1518.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 Cl N8 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 Cl O6 S","Annotations":"[ C6 H2 Cl O6 S, overall=38.45, db=0.00, mfg=76.90 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 Cl O6 S","Ionization mode":"-","Mass":"236.9261","Retention Time":"1.902","Score":"38.45","KEGG ID":"","MS1 Composite Spectrum":"(235.9188, 10256.36)(236.92, 1933.24)(237.9165, 3686.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 Cl O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 Cl O6 S -1.111","Annotations":"[ C6 H2 Cl O6 S, overall=32.47, db=0.00, mfg=64.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 Cl O6 S -1.111","Ionization mode":"-","Mass":"236.9265","Retention Time":"1.111","Score":"32.47","KEGG ID":"","MS1 Composite Spectrum":"(235.9192, 3066.36)(236.9187, 772.93)(237.9167, 1000.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 Cl O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 Cl2 O","Annotations":"[ C6 H2 Cl2 O, overall=23.77, db=0.00, mfg=47.53 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 Cl2 O","Ionization mode":"-","Mass":"159.9471","Retention Time":"0.917","Score":"23.77","KEGG ID":"","MS1 Composite Spectrum":"(318.8891, 1111.3)(158.9391, 4900.49)(218.9612, 4170.71)(219.9626, 1335.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 Cl2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 N O6 S","Annotations":"[ C6 H2 N O6 S, overall=32.49, db=0.00, mfg=64.98 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 N O6 S","Ionization mode":"-","Mass":"215.9589","Retention Time":"1.838","Score":"32.49","KEGG ID":"","MS1 Composite Spectrum":"(214.9516, 11861.93)(215.9633, 961.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 N O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H2 O7 S -1.828","Annotations":"[ C6 H2 O7 S, overall=32.02, db=0.00, mfg=64.04 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H2 O7 S -1.828","Ionization mode":"-","Mass":"217.9528","Retention Time":"1.828","Score":"32.02","KEGG ID":"","MS1 Composite Spectrum":"(216.9455, 6360.31)(217.9481, 1038.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H3 Cl N2 O3 S5","Annotations":"[ C6 H3 Cl N2 O3 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H3 Cl N2 O3 S5","Ionization mode":"-","Mass":"345.8443","Retention Time":"6.834","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(344.8396, 1075.43)(390.8418, 1822.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H3 Cl N2 O3 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H3 N2 O5 S2","Annotations":"[ C6 H3 N2 O5 S2, overall=32.91, db=0.00, mfg=65.83 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H3 N2 O5 S2","Ionization mode":"-","Mass":"246.9489","Retention Time":"1.195","Score":"32.91","KEGG ID":"","MS1 Composite Spectrum":"(245.9416, 29788.17)(246.9438, 2558.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H3 N2 O5 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H3 N2 O5 S3","Annotations":"[ C6 H3 N2 O5 S3, overall=23.65, db=0.00, mfg=47.30 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H3 N2 O5 S3","Ionization mode":"-","Mass":"278.9203","Retention Time":"1.212","Score":"23.65","KEGG ID":"","MS1 Composite Spectrum":"(313.8895, 1838.51)(277.9131, 2519.27)(278.921, 801.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H3 N2 O5 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H3 O2 S5","Annotations":"[ C6 H3 O2 S5, overall=39.27, db=0.00, mfg=78.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H3 O2 S5","Ionization mode":"-","Mass":"266.874","Retention Time":"3.093","Score":"39.27","KEGG ID":"","MS1 Composite Spectrum":"(265.8668, 3277.76)(266.8664, 608.35)(267.8617, 1052.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H3 O2 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H3 O6 S2","Annotations":"[ C6 H3 O6 S2, overall=38.85, db=0.00, mfg=77.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H3 O6 S2","Ionization mode":"-","Mass":"234.9371","Retention Time":"3.082","Score":"38.85","KEGG ID":"","MS1 Composite Spectrum":"(233.9318, 3130.72)(234.9348, 847.74)(293.9505, 3820.9)(294.9514, 836.51)(279.935, 14735.69)(280.9359, 2738.1)(281.9344, 1612.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H3 O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H6 Cl N3 O2 -2.375","Annotations":"[ C6 H6 Cl N3 O2, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H6 Cl N3 O2 -2.375","Ionization mode":"-","Mass":"187.0148","Retention Time":"2.375","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(186.0075, 1333.28)(232.013, 6101.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 Cl N3 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C6 H9 Cl S2","Annotations":"[ C6 H9 Cl S2, overall=37.12, db=0.00, mfg=74.24 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C6 H9 Cl S2","Ionization mode":"-","Mass":"179.9852","Retention Time":"13.373","Score":"37.12","KEGG ID":"","MS1 Composite Spectrum":"(178.9779, 8767.08)(179.9825, 964.27)(180.9736, 4237.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 Cl S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H10 Cl N3 O2 S2","Annotations":"[ C7 H10 Cl N3 O2 S2, overall=23.80, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H10 Cl N3 O2 S2","Ionization mode":"-","Mass":"266.9903","Retention Time":"2.236","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(265.9831, 4208.23)(311.9878, 544.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 Cl N3 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H11 Cl2 N6 S5","Annotations":"[ C7 H11 Cl2 N6 S5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H11 Cl2 N6 S5","Ionization mode":"-","Mass":"408.902","Retention Time":"2.918","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(443.871, 1873.36)(444.8723, 839.33)(445.8687, 1820.04)(407.8953, 1143.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 Cl2 N6 S5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 Cl2","Annotations":"[ C7 H2 Cl2, overall=22.78, db=0.00, mfg=45.55 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 Cl2","Ionization mode":"-","Mass":"155.953","Retention Time":"1.106","Score":"22.78","KEGG ID":"","MS1 Composite Spectrum":"(154.9467, 954.82)(200.9509, 1739.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 Cl2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 N3 O3 S -13.33","Annotations":"[ C7 H2 N3 O3 S, overall=35.47, db=0.00, mfg=70.94 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 N3 O3 S -13.33","Ionization mode":"-","Mass":"207.9804","Retention Time":"13.33","Score":"35.47","KEGG ID":"","MS1 Composite Spectrum":"(206.9731, 8213.56)(207.9758, 815.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 N3 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 N3 O4 S2","Annotations":"[ C7 H2 N3 O4 S2, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 N3 O4 S2","Ionization mode":"-","Mass":"255.9511","Retention Time":"1.209","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(290.9213, 2204.19)(254.9414, 1129.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 N3 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H2 O7 S3 -6.698","Annotations":"[ C7 H2 O7 S3, overall=19.75, db=0.00, mfg=39.51 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H2 O7 S3 -6.698","Ionization mode":"-","Mass":"293.8988","Retention Time":"6.698","Score":"19.75","KEGG ID":"","MS1 Composite Spectrum":"(292.8915, 3583.17)(293.8908, 417.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H2 O7 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H3 Cl2 N3 O","Annotations":"[ C7 H3 Cl2 N3 O, overall=23.80, db=0.00, mfg=47.60 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H3 Cl2 N3 O","Ionization mode":"-","Mass":"214.9647","Retention Time":"2.894","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(213.9581, 575.0)(273.9785, 2411.92)(274.9809, 781.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H3 Cl2 N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H3 N5 O S","Annotations":"[ C7 H3 N5 O S, overall=28.14, db=0.00, mfg=56.28 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H3 N5 O S","Ionization mode":"-","Mass":"205.0046","Retention Time":"0.95","Score":"28.14","KEGG ID":"","MS1 Composite Spectrum":"(203.9974, 6021.0)(205.0082, 1205.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H3 N5 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H5 Cl N4 O6","Annotations":"[ C7 H5 Cl N4 O6, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H5 Cl N4 O6","Ionization mode":"-","Mass":"275.9885","Retention Time":"2.787","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(274.981, 1370.42)(335.0036, 829.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 Cl N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H5 Cl N5 O2 S","Annotations":"[ C7 H5 Cl N5 O2 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H5 Cl N5 O2 S","Ionization mode":"-","Mass":"257.9851","Retention Time":"1.602","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(256.978, 1311.0)(302.9832, 1779.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 Cl N5 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H5 N3 S3","Annotations":"[ C7 H5 N3 S3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H5 N3 S3","Ionization mode":"-","Mass":"226.9643","Retention Time":"1.66","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(225.9573, 643.38)(285.9781, 2262.52)(286.9777, 902.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 N3 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H5 S2","Annotations":"[ C7 H5 S2, overall=23.67, db=0.00, mfg=47.33 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H5 S2","Ionization mode":"-","Mass":"152.9841","Retention Time":"2.274","Score":"23.67","KEGG ID":"","MS1 Composite Spectrum":"(364.9807, 1344.86)(151.9777, 681.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C7 H9 Cl3 N4 O3","Annotations":"[ C7 H9 Cl3 N4 O3, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C7 H9 Cl3 N4 O3","Ionization mode":"-","Mass":"301.9752","Retention Time":"1.878","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(300.9667, 886.24)(360.9897, 1541.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H9 Cl3 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H10 O S2","Annotations":"[ C8 H10 O S2, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H10 O S2","Ionization mode":"-","Mass":"186.0198","Retention Time":"2.167","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(185.01, 747.53)(231.0184, 2312.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H15 Cl N8 O3","Annotations":"[ C8 H15 Cl N8 O3, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H15 Cl N8 O3","Ionization mode":"-","Mass":"306.0945","Retention Time":"1.642","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(341.0629, 1382.43)(305.0877, 770.22)(365.1094, 1243.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 Cl N8 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H17 Cl N2 S2","Annotations":"[ C8 H17 Cl N2 S2, overall=46.04, db=0.00, mfg=92.08 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H17 Cl N2 S2","Ionization mode":"-","Mass":"240.0518","Retention Time":"2.165","Score":"46.04","KEGG ID":"","MS1 Composite Spectrum":"(239.0445, 5174.28)(240.0474, 717.14)(241.0422, 2364.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H17 Cl N2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H2 Cl O5","Annotations":"[ C8 H2 Cl O5, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H2 Cl O5","Ionization mode":"-","Mass":"212.9587","Retention Time":"13.356","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(211.9518, 902.22)(257.9568, 2504.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H2 Cl O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H4 Cl3 N5 S","Annotations":"[ C8 H4 Cl3 N5 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H4 Cl3 N5 S","Ionization mode":"-","Mass":"306.9232","Retention Time":"2.78","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(305.918, 1428.72)(365.9356, 3081.06)(366.9404, 1244.82)(367.9368, 700.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H4 Cl3 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 Cl3 N6 O2 S4","Annotations":"[ C8 H5 Cl3 N6 O2 S4, overall=23.80, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 Cl3 N6 O2 S4","Ionization mode":"-","Mass":"449.8385","Retention Time":"5.783","Score":"23.8","KEGG ID":"","MS1 Composite Spectrum":"(898.6771, 583.49)(448.8308, 2509.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 Cl3 N6 O2 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C8 H5 N O3 -2.331","Annotations":"[ C8 H5 N O3, overall=43.08, db=0.00, mfg=86.17 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C8 H5 N O3 -2.331","Ionization mode":"-","Mass":"163.0271","Retention Time":"2.331","Score":"43.08","KEGG ID":"","MS1 Composite Spectrum":"(162.0197, 7419.95)(222.041, 44578.21)(223.0443, 5684.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H5 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H13 Cl2 N O5 S","Annotations":"[ C9 H13 Cl2 N O5 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H13 Cl2 N O5 S","Ionization mode":"-","Mass":"316.9887","Retention Time":"2.12","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(351.9578, 1429.97)(352.9524, 641.51)(353.9563, 626.98)(315.9819, 997.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl2 N O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H15 N O6","Annotations":"[ C9 H15 N O6, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H15 N O6","Ionization mode":"-","Mass":"233.0899","Retention Time":"6.05","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(232.083, 1175.15)(292.1037, 2606.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H15 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H16 Cl2 N3 O S","Annotations":"[ C9 H16 Cl2 N3 O S, overall=23.81, db=0.00, mfg=47.61 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H16 Cl2 N3 O S","Ionization mode":"-","Mass":"284.0389","Retention Time":"2.428","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(319.0075, 765.38)(283.0318, 1571.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 Cl2 N3 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H16 Cl3 N7 O7","Annotations":"[ C9 H16 Cl3 N7 O7, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H16 Cl3 N7 O7","Ionization mode":"-","Mass":"439.018","Retention Time":"1.425","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(438.013, 1101.75)(484.0159, 4966.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 Cl3 N7 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 Cl2 N5 O4 S2","Annotations":"[ C9 H2 Cl2 N5 O4 S2, overall=39.34, db=0.00, mfg=78.69 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 Cl2 N5 O4 S2","Ionization mode":"-","Mass":"377.8964","Retention Time":"1.517","Score":"39.34","KEGG ID":"","MS1 Composite Spectrum":"(376.8892, 1644.59)(377.8924, 209.39)(378.8749, 1092.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 Cl2 N5 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H2 N2 O5 S -5.975","Annotations":"[ C9 H2 N2 O5 S, overall=29.74, db=0.00, mfg=59.48 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H2 N2 O5 S -5.975","Ionization mode":"-","Mass":"249.9683","Retention Time":"5.975","Score":"29.74","KEGG ID":"","MS1 Composite Spectrum":"(248.961, 3402.52)(249.9655, 782.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H2 N2 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 Cl2 N10 S4","Annotations":"[ C9 H21 Cl2 N10 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 Cl2 N10 S4","Ionization mode":"-","Mass":"467.0184","Retention Time":"1.427","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(466.0138, 1536.32)(512.0142, 1725.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 Cl2 N10 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H21 N9 O3","Annotations":"[ C9 H21 N9 O3, overall=39.98, db=0.00, mfg=79.96 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H21 N9 O3","Ionization mode":"-","Mass":"303.176","Retention Time":"2.668","Score":"39.98","KEGG ID":"","MS1 Composite Spectrum":"(302.1687, 10559.92)(303.1707, 1884.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H21 N9 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H23 N3 O8 S4","Annotations":"[ C9 H23 N3 O8 S4, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H23 N3 O8 S4","Ionization mode":"-","Mass":"429.0361","Retention Time":"2.674","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(464.0062, 1524.1)(428.0282, 1787.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H23 N3 O8 S4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H3 N2 O S3","Annotations":"[ C9 H3 N2 O S3, overall=33.99, db=0.00, mfg=67.97 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H3 N2 O S3","Ionization mode":"-","Mass":"250.9406","Retention Time":"1.661","Score":"33.99","KEGG ID":"","MS1 Composite Spectrum":"(249.9333, 3938.27)(250.9354, 1065.68)(251.9325, 1391.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H3 N2 O S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H4 Cl O4","Annotations":"[ C9 H4 Cl O4, overall=23.73, db=0.00, mfg=47.46 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H4 Cl O4","Ionization mode":"-","Mass":"210.9778","Retention Time":"2.006","Score":"23.73","KEGG ID":"","MS1 Composite Spectrum":"(420.9526, 757.14)(209.9696, 1916.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H4 Cl O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H5 N2 O4 S","Annotations":"[ C9 H5 N2 O4 S, overall=23.79, db=0.00, mfg=47.59 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H5 N2 O4 S","Ionization mode":"-","Mass":"236.9981","Retention Time":"2.182","Score":"23.79","KEGG ID":"","MS1 Composite Spectrum":"(235.992, 983.69)(281.9953, 1186.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H5 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"C9 H8 O7 S","Annotations":"[ C9 H8 O7 S, overall=23.81, db=0.00, mfg=47.62 ]","CAS Number":"","ChEBI ID":"","Compound Name":"C9 H8 O7 S","Ionization mode":"-","Mass":"259.9998","Retention Time":"1.425","Score":"23.81","KEGG ID":"","MS1 Composite Spectrum":"(518.9961, 893.07)(258.9918, 2441.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H8 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Caffeoylputrescine","Annotations":"Caffeoylputrescine [ C13 H18 N2 O3, overall=46.85, db=46.85, CAS ID=29554-26-5, KEGG ID=C03002, METLIN ID=3380 ]","CAS Number":"29554-26-5","ChEBI ID":"","Compound Name":"Caffeoylputrescine","Ionization mode":"-","Mass":"250.1316","Retention Time":"3.379","Score":"46.85","KEGG ID":"C03002","MS1 Composite Spectrum":"(499.2545, 1244.13)(249.1249, 2151.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H18 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Captafol","Annotations":"Captafol [ C10 H9 Cl4 N O2 S, overall=62.04, db=62.04, CAS ID=2425-06-1, KEGG ID=C18754, METLIN ID=72527 ]","CAS Number":"6/1/2425","ChEBI ID":"","Compound Name":"Captafol","Ionization mode":"-","Mass":"392.9168","Retention Time":"1.589","Score":"62.04","KEGG ID":"C18754","MS1 Composite Spectrum":"(391.9095, 3490.03)(392.9114, 745.39)(393.9102, 1135.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 Cl4 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carbadox","Annotations":"Carbadox [ C11 H10 N4 O4, overall=47.41, db=47.41, CAS ID=6804-07-5, METLIN ID=44098 ]","CAS Number":"7/5/6804","ChEBI ID":"","Compound Name":"Carbadox","Ionization mode":"-","Mass":"262.0699","Retention Time":"6.067","Score":"47.41","KEGG ID":"","MS1 Composite Spectrum":"(261.0627, 2882.14)(321.0834, 1355.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyibuprofen","Annotations":"Carboxyibuprofen [ C13 H16 O4, overall=70.98, db=70.98, CAS ID=15935-54-3, METLIN ID=692 ]","CAS Number":"15935-54-3","ChEBI ID":"","Compound Name":"Carboxyibuprofen","Ionization mode":"-","Mass":"282.1099","Retention Time":"1.368","Score":"70.98","KEGG ID":"","MS1 Composite Spectrum":"(281.1026, 2735.42)(282.1054, 657.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carboxyprimaquine -2.131","Annotations":"Carboxyprimaquine [ C15 H18 N2 O3, overall=69.85, db=69.85, CAS ID=77229-68-6, METLIN ID=2082 ]","CAS Number":"77229-68-6","ChEBI ID":"","Compound Name":"Carboxyprimaquine -2.131","Ionization mode":"-","Mass":"274.1324","Retention Time":"2.131","Score":"69.85","KEGG ID":"","MS1 Composite Spectrum":"(273.1251, 3376.47)(274.1295, 847.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Carteolol","Annotations":"Carteolol [ C16 H24 N2 O3, overall=72.26, db=72.26, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ]","CAS Number":"51781-06-7","ChEBI ID":"","Compound Name":"Carteolol","Ionization mode":"-","Mass":"338.1847","Retention Time":"1.883","Score":"72.26","KEGG ID":"C06874","MS1 Composite Spectrum":"(337.1775, 2377.8)(338.1798, 661.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Catechin 3'-O-gallate","Annotations":"Catechin 3'-O-gallate [ C22 H18 O10, overall=63.16, db=63.16, Lipid ID=LMPK12020097, METLIN ID=47313 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Catechin 3'-O-gallate","Ionization mode":"-","Mass":"442.0929","Retention Time":"0.8","Score":"63.16","KEGG ID":"","MS1 Composite Spectrum":"(441.0856, 3640.3)(442.0899, 834.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H18 O10","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020097"},{"Metabolite":"Catechin 7-O-alpha-L-rhamnopyranoside","Annotations":"Catechin 7-O-alpha-L-rhamnopyranoside [ C21 H24 O10, overall=70.47, db=70.47, Lipid ID=LMPK12020062, METLIN ID=47278 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Catechin 7-O-alpha-L-rhamnopyranoside","Ionization mode":"-","Mass":"436.1346","Retention Time":"5.583","Score":"70.47","KEGG ID":"","MS1 Composite Spectrum":"(435.1273, 4513.14)(436.1319, 950.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O10","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020062"},{"Metabolite":"CAY10401","Annotations":"CAY10401 [ C24 H34 N2 O2, overall=62.23, db=62.23, CAS ID=288862-89-5, METLIN ID=63081 ]","CAS Number":"288862-89-5","ChEBI ID":"","Compound Name":"CAY10401","Ionization mode":"-","Mass":"428.2687","Retention Time":"1.267","Score":"62.23","KEGG ID":"","MS1 Composite Spectrum":"(427.2614, 3389.54)(428.2655, 982.91)(429.2608, 1314.5)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H34 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10464","Annotations":"CAY10464 [ C15 H12 Cl2 O, overall=43.69, db=43.69, CAS ID=688348-37-0, METLIN ID=44936 ]","CAS Number":"688348-37-0","ChEBI ID":"","Compound Name":"CAY10464","Ionization mode":"-","Mass":"232.0215","Retention Time":"2.34","Score":"43.69","KEGG ID":"","MS1 Composite Spectrum":"(231.0159, 1637.07)(277.0182, 1825.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H12 Cl2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10510","Annotations":"CAY10510 [ C24 H33 F O5, overall=47.43, db=47.43, CAS ID=291303-34-9, METLIN ID=65496 ]","CAS Number":"291303-34-9","ChEBI ID":"","Compound Name":"CAY10510","Ionization mode":"-","Mass":"480.255","Retention Time":"0.912","Score":"47.43","KEGG ID":"","MS1 Composite Spectrum":"(479.2477, 2445.76)(480.2476, 989.48)(481.2563, 1557.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H33 F O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CAY10593","Annotations":"CAY10593 [ C26 H27 Cl N4 O2, overall=58.23, db=58.23, METLIN ID=45491 ]","CAS Number":"","ChEBI ID":"","Compound Name":"CAY10593","Ionization mode":"-","Mass":"522.2029","Retention Time":"1.826","Score":"58.23","KEGG ID":"","MS1 Composite Spectrum":"(521.1956, 2875.73)(522.2, 1159.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H27 Cl N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CCT018159 -0.774","Annotations":"CCT018159 [ C20 H20 N2 O4, overall=50.43, db=50.43, CAS ID=171009-07-7, METLIN ID=45356 ]","CAS Number":"171009-07-7","ChEBI ID":"","Compound Name":"CCT018159 -0.774","Ionization mode":"-","Mass":"398.1502","Retention Time":"0.774","Score":"50.43","KEGG ID":"","MS1 Composite Spectrum":"(397.1429, 1730.77)(398.1414, 738.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ceanothine B -1.525","Annotations":"Ceanothine B [ C29 H36 N4 O4, overall=75.26, db=75.26, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ]","CAS Number":"19471-43-3","ChEBI ID":"","Compound Name":"Ceanothine B -1.525","Ionization mode":"-","Mass":"504.275","Retention Time":"1.525","Score":"75.26","KEGG ID":"C10001","MS1 Composite Spectrum":"(503.2677, 3895.04)(504.2706, 1335.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cepharanthine","Annotations":"Cepharanthine [ C37 H38 N2 O6, overall=57.86, db=57.86, CAS ID=481-49-2, KEGG ID=C09391, METLIN ID=44097 ]","CAS Number":"481-49-2","ChEBI ID":"","Compound Name":"Cepharanthine","Ionization mode":"-","Mass":"652.2754","Retention Time":"2.127","Score":"57.86","KEGG ID":"C09391","MS1 Composite Spectrum":"(651.2681, 1657.85)(652.269, 844.36)(653.2822, 1052.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H38 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cerasin","Annotations":"Cerasin [ C18 H18 O6, overall=41.22, db=41.22, Lipid ID=LMPK12120284, METLIN ID=52087 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cerasin","Ionization mode":"-","Mass":"330.1098","Retention Time":"1.175","Score":"41.22","KEGG ID":"","MS1 Composite Spectrum":"(365.0799, 828.58)(329.1016, 2007.28)(375.1086, 988.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H18 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120284"},{"Metabolite":"CGH 2466","Annotations":"CGH 2466 [ C14 H9 Cl2 N3 S, overall=31.40, db=31.40, 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":"366.9982","Retention Time":"1.705","Score":"31.4","KEGG ID":"C14128","MS1 Composite Spectrum":"(365.9909, 1998.94)(366.9945, 926.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl2 N3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chalcolactone","Annotations":"Chalcolactone [ C20 H30 O5, overall=55.42, db=55.42, KEGG ID=C18848, METLIN ID=72610 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Chalcolactone","Ionization mode":"-","Mass":"350.2081","Retention Time":"1.259","Score":"55.42","KEGG ID":"C18848","MS1 Composite Spectrum":"(349.2008, 2355.46)(350.2059, 1379.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H30 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chloramphenicol","Annotations":"Chloramphenicol [ C11 H12 Cl2 N2 O5, overall=42.08, db=42.08, CAS ID=56-75-7, KEGG ID=C00918, METLIN ID=543 ]","CAS Number":"56-75-7","ChEBI ID":"","Compound Name":"Chloramphenicol","Ionization mode":"-","Mass":"368.0198","Retention Time":"0.825","Score":"42.08","KEGG ID":"C00918","MS1 Composite Spectrum":"(367.0125, 2798.24)(368.0172, 765.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 Cl2 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorate","Annotations":"Chlorate [ Cl H O3, overall=49.16, db=49.16, CAS ID=14866-68-3, KEGG ID=C01485, METLIN ID=58081, HMP ID=HMDB02036 ]","CAS Number":"14866-68-3","ChEBI ID":"","Compound Name":"Chlorate","Ionization mode":"-","Mass":"129.9668","Retention Time":"5.774","Score":"49.16","KEGG ID":"C01485","MS1 Composite Spectrum":"(128.9595, 5376.06)(129.9685, 490.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"Cl H O3","Frequency":"1","HMP ID":"HMDB02036","LMP ID":""},{"Metabolite":"Chlorbromuron","Annotations":"Chlorbromuron [ C9 H10 Br Cl N2 O2, overall=26.08, db=26.08, CAS ID=13360-45-7, KEGG ID=C11009, METLIN ID=68768 ]","CAS Number":"13360-45-7","ChEBI ID":"","Compound Name":"Chlorbromuron","Ionization mode":"-","Mass":"291.959","Retention Time":"7.222","Score":"26.08","KEGG ID":"C11009","MS1 Composite Spectrum":"(290.9527, 1039.44)(336.9568, 1477.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 Br Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorfenson","Annotations":"Chlorfenson [ C12 H8 Cl2 O3 S, overall=16.90, db=16.90, CAS ID=80-33-1, KEGG ID=C19024, METLIN ID=72775 ]","CAS Number":"80-33-1","ChEBI ID":"","Compound Name":"Chlorfenson","Ionization mode":"-","Mass":"301.959","Retention Time":"2.159","Score":"16.9","KEGG ID":"C19024","MS1 Composite Spectrum":"(648.9162, 1554.44)(300.9517, 881.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 Cl2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorfensulphide","Annotations":"Chlorfensulphide [ C12 H6 Cl4 N2 S, overall=45.72, db=45.72, CAS ID=2274-74-0, KEGG ID=C19025, METLIN ID=72776 ]","CAS Number":"2274-74-0","ChEBI ID":"","Compound Name":"Chlorfensulphide","Ionization mode":"-","Mass":"349.9028","Retention Time":"5.769","Score":"45.72","KEGG ID":"C19025","MS1 Composite Spectrum":"(348.8955, 3303.9)(349.8989, 552.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 Cl4 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chlorotoluron -2.191","Annotations":"Chlorotoluron [ C10 H13 Cl N2 O, overall=42.59, db=42.59, CAS ID=15545-48-9, KEGG ID=C18817, METLIN ID=72582 ]","CAS Number":"15545-48-9","ChEBI ID":"","Compound Name":"Chlorotoluron -2.191","Ionization mode":"-","Mass":"212.0699","Retention Time":"2.191","Score":"42.59","KEGG ID":"C18817","MS1 Composite Spectrum":"(211.0633, 1578.36)(257.0666, 874.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chromotropic acid","Annotations":"Chromotropic acid [ C10 H8 O8 S2, overall=46.83, db=46.83, CAS ID=148-25-4, KEGG ID=C11323, METLIN ID=68990 ]","CAS Number":"148-25-4","ChEBI ID":"","Compound Name":"Chromotropic acid","Ionization mode":"-","Mass":"365.974","Retention Time":"3.089","Score":"46.83","KEGG ID":"C11323","MS1 Composite Spectrum":"(364.9667, 1656.31)(365.9648, 644.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 O8 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chrysin Dimethyl Ether","Annotations":"Chrysin Dimethyl Ether [ C17 H14 O4, overall=62.63, db=62.63, CAS ID=21392-57-4, KEGG ID=C10029, METLIN ID=44273 ]","CAS Number":"21392-57-4","ChEBI ID":"","Compound Name":"Chrysin Dimethyl Ether","Ionization mode":"-","Mass":"282.0901","Retention Time":"1.255","Score":"62.63","KEGG ID":"C10029","MS1 Composite Spectrum":"(281.0828, 2078.02)(282.085, 671.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Chryso-obtusin glucoside","Annotations":"Chryso-obtusin glucoside [ C25 H28 O12, overall=48.50, db=48.50, CAS ID=96820-54-1, KEGG ID=C10313, METLIN ID=68239 ]","CAS Number":"96820-54-1","ChEBI ID":"","Compound Name":"Chryso-obtusin glucoside","Ionization mode":"-","Mass":"520.1605","Retention Time":"1.34","Score":"48.5","KEGG ID":"C10313","MS1 Composite Spectrum":"(519.1532, 1244.36)(520.1502, 550.39)(521.1491, 594.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"CI Acid Orange 3 -0.829","Annotations":"CI Acid Orange 3 [ C18 H14 N4 O7 S, overall=58.10, db=58.10, CAS ID=6373-74-6, KEGG ID=C19370, METLIN ID=73073 ]","CAS Number":"6373-74-6","ChEBI ID":"","Compound Name":"CI Acid Orange 3 -0.829","Ionization mode":"-","Mass":"430.0569","Retention Time":"0.829","Score":"58.1","KEGG ID":"C19370","MS1 Composite Spectrum":"(429.0496, 2236.53)(430.0559, 682.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H14 N4 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cinnavalininate -1.111","Annotations":"Cinnavalininate [ C14 H8 N2 O6, overall=69.01, db=69.01, KEGG ID=C05640, METLIN ID=58205, HMP ID=HMDB04078 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cinnavalininate -1.111","Ionization mode":"-","Mass":"300.0378","Retention Time":"1.111","Score":"69.01","KEGG ID":"C05640","MS1 Composite Spectrum":"(299.0305, 23907.12)(300.0354, 5922.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 N2 O6","Frequency":"1","HMP ID":"HMDB04078","LMP ID":""},{"Metabolite":"cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate","Annotations":"cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate [ C7 H8 O5, overall=76.20, db=76.20, KEGG ID=C18318, METLIN ID=72153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate","Ionization mode":"-","Mass":"172.0374","Retention Time":"1.266","Score":"76.2","KEGG ID":"C18318","MS1 Composite Spectrum":"(171.0301, 6795.38)(172.0332, 965.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-?-octenoic acid","Annotations":"cis-?-octenoic acid [ C8 H14 O2, overall=47.59, db=47.59, Lipid ID=LMFA01030017, METLIN ID=34708 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-?-octenoic acid","Ionization mode":"-","Mass":"142.0991","Retention Time":"1.278","Score":"47.59","KEGG ID":"","MS1 Composite Spectrum":"(283.1895, 813.88)(141.0921, 779.36)(201.1133, 1073.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01030017"},{"Metabolite":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -1.531","Annotations":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=32.27, db=32.27, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ]","CAS Number":"162794-84-5","ChEBI ID":"","Compound Name":"cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -1.531","Ionization mode":"-","Mass":"206.0607","Retention Time":"1.531","Score":"32.27","KEGG ID":"C14092","MS1 Composite Spectrum":"(205.0526, 2971.02)(251.062, 739.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-2-Carboxycyclohexyl-acetic acid","Annotations":"cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=47.61, db=47.61, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ]","CAS Number":"14715-37-8","ChEBI ID":"","Compound Name":"cis-2-Carboxycyclohexyl-acetic acid","Ionization mode":"-","Mass":"186.0889","Retention Time":"1.709","Score":"47.61","KEGG ID":"C14112","MS1 Composite Spectrum":"(371.1711, 1614.1)(185.0812, 1571.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Chlorobenzene dihydrodiol","Annotations":"cis-Chlorobenzene dihydrodiol [ C6 H4 Cl4 O2, overall=49.96, db=49.96, KEGG ID=C18238, METLIN ID=72084 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Chlorobenzene dihydrodiol","Ionization mode":"-","Mass":"307.9177","Retention Time":"7.223","Score":"49.96","KEGG ID":"C18238","MS1 Composite Spectrum":"(306.9104, 1504.23)(307.9092, 848.25)(308.9057, 777.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H4 Cl4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cisplatin","Annotations":"Cisplatin [ Cl2 H4 N2 Pt, overall=47.86, db=47.86, CAS ID=15663-27-1, KEGG ID=C06911, METLIN ID=569 ]","CAS Number":"15663-27-1","ChEBI ID":"","Compound Name":"Cisplatin","Ionization mode":"-","Mass":"291.9351","Retention Time":"1.436","Score":"47.86","KEGG ID":"C06911","MS1 Composite Spectrum":"(290.9278, 3210.56)(291.9303, 622.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"Cl2 H4 N2 Pt","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cis-Tephrostachin","Annotations":"cis-Tephrostachin [ C22 H22 O5, overall=58.66, db=58.66, Lipid ID=LMPK12110167, METLIN ID=48600 ]","CAS Number":"","ChEBI ID":"","Compound Name":"cis-Tephrostachin","Ionization mode":"-","Mass":"366.1471","Retention Time":"1.158","Score":"58.66","KEGG ID":"","MS1 Composite Spectrum":"(365.1398, 1433.97)(366.1423, 875.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110167"},{"Metabolite":"Clavam-2-carboxylate","Annotations":"Clavam-2-carboxylate [ C6 H7 N O4, overall=26.12, db=26.12, KEGG ID=C17358, METLIN ID=71632 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Clavam-2-carboxylate","Ionization mode":"-","Mass":"157.035","Retention Time":"6.644","Score":"26.12","KEGG ID":"C17358","MS1 Composite Spectrum":"(373.0811, 752.04)(156.028, 1543.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Clobetasol propionate","Annotations":"Clobetasol propionate [ C25 H32 Cl F O5, overall=50.10, db=50.10, CAS ID=25122-46-7, METLIN ID=1867 ]","CAS Number":"25122-46-7","ChEBI ID":"","Compound Name":"Clobetasol propionate","Ionization mode":"-","Mass":"526.2155","Retention Time":"9.348","Score":"50.1","KEGG ID":"","MS1 Composite Spectrum":"(525.2082, 1583.79)(526.2119, 785.13)(527.2113, 774.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 Cl F O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"clocortolone pivalate","Annotations":"clocortolone pivalate [ C27 H36 Cl F O5, overall=58.76, db=58.76, CAS ID=34097-16-0, METLIN ID=3964 ]","CAS Number":"34097-16-0","ChEBI ID":"","Compound Name":"clocortolone pivalate","Ionization mode":"-","Mass":"540.2291","Retention Time":"2.532","Score":"58.76","KEGG ID":"","MS1 Composite Spectrum":"(539.2219, 2482.79)(540.2243, 932.32)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 Cl F O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Clofazimine","Annotations":"Clofazimine [ C27 H22 Cl2 N4, overall=49.26, db=49.26, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ]","CAS Number":"2030-63-9","ChEBI ID":"","Compound Name":"Clofazimine","Ionization mode":"-","Mass":"472.1181","Retention Time":"2.921","Score":"49.26","KEGG ID":"C06915","MS1 Composite Spectrum":"(471.1109, 2011.44)(472.1174, 862.56)(473.1151, 617.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H22 Cl2 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Clofoctol","Annotations":"Clofoctol [ C21 H26 Cl2 O, overall=47.62, db=47.62, CAS ID=37693-01-9, METLIN ID=44337 ]","CAS Number":"37693-01-9","ChEBI ID":"","Compound Name":"Clofoctol","Ionization mode":"-","Mass":"205.0714","Retention Time":"1.117","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(409.1343, 2233.39)(204.0664, 654.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 Cl2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coformycin","Annotations":"Coformycin [ C11 H16 N4 O5, overall=34.17, db=34.17, CAS ID=11033-22-0, KEGG ID=C01677, METLIN ID=65630 ]","CAS Number":"11033-22-0","ChEBI ID":"","Compound Name":"Coformycin","Ionization mode":"-","Mass":"284.1092","Retention Time":"2.387","Score":"34.17","KEGG ID":"C01677","MS1 Composite Spectrum":"(283.1019, 3439.72)(284.103, 963.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Collettiside I -2.412","Annotations":"Collettiside I [ C34 H56 O8, overall=67.84, db=67.84, Lipid ID=LMST01080092, METLIN ID=84243 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Collettiside I -2.412","Ionization mode":"-","Mass":"592.3966","Retention Time":"2.412","Score":"67.84","KEGG ID":"","MS1 Composite Spectrum":"(591.3894, 2321.34)(592.3932, 1036.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H56 O8","Frequency":"1","HMP ID":"","LMP ID":"LMST01080092"},{"Metabolite":"Convoline","Annotations":"Convoline [ C16 H21 N O5, overall=71.44, db=71.44, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ]","CAS Number":"89783-61-9","ChEBI ID":"","Compound Name":"Convoline","Ionization mode":"-","Mass":"353.1475","Retention Time":"2.13","Score":"71.44","KEGG ID":"C10855","MS1 Composite Spectrum":"(352.1403, 3098.48)(353.1417, 817.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H21 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Coprine","Annotations":"Coprine [ C8 H14 N2 O4, overall=23.71, db=23.71, CAS ID=58919-61-2, KEGG ID=C08271, METLIN ID=66878 ]","CAS Number":"58919-61-2","ChEBI ID":"","Compound Name":"Coprine","Ionization mode":"-","Mass":"202.0941","Retention Time":"6.052","Score":"23.71","KEGG ID":"C08271","MS1 Composite Spectrum":"(201.0869, 1051.72)(439.1575, 1713.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H14 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Crimidine -1.579","Annotations":"Crimidine [ C7 H10 Cl N3, overall=47.60, db=47.60, CAS ID=535-89-7, KEGG ID=C19138, METLIN ID=72879 ]","CAS Number":"535-89-7","ChEBI ID":"","Compound Name":"Crimidine -1.579","Ionization mode":"-","Mass":"194.0588","Retention Time":"1.579","Score":"47.6","KEGG ID":"C19138","MS1 Composite Spectrum":"(387.1108, 1725.37)(193.0511, 973.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H10 Cl N3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cucumopine","Annotations":"Cucumopine [ C11 H13 N3 O6, overall=50.63, db=50.63, CAS ID=110342-24-0, KEGG ID=C08475, METLIN ID=67006 ]","CAS Number":"110342-24-0","ChEBI ID":"","Compound Name":"Cucumopine","Ionization mode":"-","Mass":"329.083","Retention Time":"1.309","Score":"50.63","KEGG ID":"C08475","MS1 Composite Spectrum":"(328.0757, 3923.26)(329.0878, 1210.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H13 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cucurbitacin D","Annotations":"Cucurbitacin D [ C30 H44 O7, overall=72.24, db=72.24, Lipid ID=LMST01010106, KEGG ID=C08796, METLIN ID=41669 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cucurbitacin D","Ionization mode":"-","Mass":"516.3073","Retention Time":"1.206","Score":"72.24","KEGG ID":"C08796","MS1 Composite Spectrum":"(515.3, 3099.74)(516.3049, 1103.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H44 O7","Frequency":"1","HMP ID":"","LMP ID":"LMST01010106"},{"Metabolite":"Cucurbitacin S","Annotations":"Cucurbitacin S [ C30 H42 O6, overall=62.63, db=62.63, Lipid ID=LMST01010116, KEGG ID=C08806, METLIN ID=41679 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cucurbitacin S","Ionization mode":"-","Mass":"544.3044","Retention Time":"2.248","Score":"62.63","KEGG ID":"C08806","MS1 Composite Spectrum":"(543.2971, 1940.59)(544.3005, 952.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O6","Frequency":"1","HMP ID":"","LMP ID":"LMST01010116"},{"Metabolite":"Cybutryne","Annotations":"Cybutryne [ C11 H19 N5 S, overall=50.38, db=50.38, CAS ID=28159-98-0, KEGG ID=C10927, METLIN ID=68695 ]","CAS Number":"28159-98-0","ChEBI ID":"","Compound Name":"Cybutryne","Ionization mode":"-","Mass":"299.1387","Retention Time":"0.779","Score":"50.38","KEGG ID":"C10927","MS1 Composite Spectrum":"(298.1314, 3443.34)(299.14, 740.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H19 N5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"cyclandelate","Annotations":"cyclandelate [ C17 H24 O3, overall=61.56, db=61.56, CAS ID=456-59-7, METLIN ID=3970 ]","CAS Number":"456-59-7","ChEBI ID":"","Compound Name":"cyclandelate","Ionization mode":"-","Mass":"276.1755","Retention Time":"1.118","Score":"61.56","KEGG ID":"","MS1 Composite Spectrum":"(275.1682, 4479.7)(276.1706, 715.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cycleanine","Annotations":"Cycleanine [ C38 H42 N2 O6, overall=36.46, db=36.46, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ]","CAS Number":"518-94-5","ChEBI ID":"","Compound Name":"Cycleanine","Ionization mode":"-","Mass":"622.3007","Retention Time":"3.907","Score":"36.46","KEGG ID":"C17387","MS1 Composite Spectrum":"(621.2934, 1412.98)(622.2951, 1058.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H42 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cyclokievitone","Annotations":"Cyclokievitone [ C20 H18 O6, overall=83.40, db=83.40, Lipid ID=LMPK12050493, KEGG ID=C10207, METLIN ID=47997 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cyclokievitone","Ionization mode":"-","Mass":"354.1107","Retention Time":"1.197","Score":"83.4","KEGG ID":"C10207","MS1 Composite Spectrum":"(353.1035, 13452.53)(354.1071, 2973.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050493"},{"Metabolite":"Cys Gly Asn","Annotations":"Cys Gly Asn [ C9 H16 N4 O5 S, overall=39.58, db=39.58, METLIN ID=20622 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Gly Asn","Ionization mode":"-","Mass":"292.082","Retention Time":"2.426","Score":"39.58","KEGG ID":"","MS1 Composite Spectrum":"(327.0487, 1075.82)(291.0753, 1832.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N4 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cys Lys His","Annotations":"Cys Lys His [ C15 H26 N6 O4 S, overall=22.89, db=22.89, METLIN ID=22280 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Cys Lys His","Ionization mode":"-","Mass":"386.1771","Retention Time":"1.339","Score":"22.89","KEGG ID":"","MS1 Composite Spectrum":"(385.1697, 900.9)(445.1911, 2492.05)(446.1974, 850.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H26 N6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Cysteine-S-sulfate","Annotations":"Cysteine-S-sulfate [ C3 H7 N O5 S2, overall=47.40, db=47.40, CAS ID=1637-71-4, KEGG ID=C05824, METLIN ID=58010, HMP ID=HMDB00731 ]","CAS Number":"1637-71-4","ChEBI ID":"","Compound Name":"Cysteine-S-sulfate","Ionization mode":"-","Mass":"200.9766","Retention Time":"2.383","Score":"47.4","KEGG ID":"C05824","MS1 Composite Spectrum":"(400.9442, 776.15)(199.9695, 1621.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H7 N O5 S2","Frequency":"1","HMP ID":"HMDB00731","LMP ID":""},{"Metabolite":"DAPT","Annotations":"DAPT [ C23 H26 F2 N2 O4, overall=52.01, db=52.01, CAS ID=208255-80-5, METLIN ID=64803 ]","CAS Number":"208255-80-5","ChEBI ID":"","Compound Name":"DAPT","Ionization mode":"-","Mass":"432.1871","Retention Time":"2.658","Score":"52.01","KEGG ID":"","MS1 Composite Spectrum":"(431.1798, 1781.67)(432.1846, 973.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 F2 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DCI","Annotations":"DCI [ C11 H15 Cl2 N O, overall=33.57, db=33.57, CAS ID=59-61-0, KEGG ID=C11772, METLIN ID=69209 ]","CAS Number":"59-61-0","ChEBI ID":"","Compound Name":"DCI","Ionization mode":"-","Mass":"247.0509","Retention Time":"2.415","Score":"33.57","KEGG ID":"C11772","MS1 Composite Spectrum":"(246.0436, 2936.33)(247.0574, 2082.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 Cl2 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin -3.611","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=61.28, db=61.28, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin -3.611","Ionization mode":"-","Mass":"638.3304","Retention Time":"3.611","Score":"61.28","KEGG ID":"C05148","MS1 Composite Spectrum":"(637.3231, 2545.73)(638.3268, 1402.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Debromoaplysiatoxin -3.648","Annotations":"Debromoaplysiatoxin [ C32 H48 O10, overall=63.00, db=63.00, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ]","CAS Number":"52423-28-6","ChEBI ID":"","Compound Name":"Debromoaplysiatoxin -3.648","Ionization mode":"-","Mass":"592.3254","Retention Time":"3.648","Score":"63","KEGG ID":"C05148","MS1 Composite Spectrum":"(591.3181, 3779.29)(592.3219, 714.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H48 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Decanoyl m-Nitroaniline","Annotations":"Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=80.41, db=80.41, CAS ID=72298-61-4, METLIN ID=64925 ]","CAS Number":"72298-61-4","ChEBI ID":"","Compound Name":"Decanoyl m-Nitroaniline","Ionization mode":"-","Mass":"292.1783","Retention Time":"1.439","Score":"80.41","KEGG ID":"","MS1 Composite Spectrum":"(291.1704, 1260.37)(351.1923, 4946.68)(352.1961, 1225.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Decarbamoylsaxitoxin","Annotations":"Decarbamoylsaxitoxin [ C9 H16 N6 O3, overall=45.54, db=45.54, CAS ID=58911-04-9, KEGG ID=C20021, METLIN ID=73506 ]","CAS Number":"58911-04-9","ChEBI ID":"","Compound Name":"Decarbamoylsaxitoxin","Ionization mode":"-","Mass":"316.1517","Retention Time":"1.585","Score":"45.54","KEGG ID":"C20021","MS1 Composite Spectrum":"(315.1445, 4350.6)(316.1454, 1576.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H16 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Decoside -3.231","Annotations":"Decoside [ C30 H42 O9, overall=66.11, db=66.11, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ]","CAS Number":"111508-63-5","ChEBI ID":"","Compound Name":"Decoside -3.231","Ionization mode":"-","Mass":"606.3053","Retention Time":"3.231","Score":"66.11","KEGG ID":"C08860","MS1 Composite Spectrum":"(605.298, 2630.9)(606.3011, 1120.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deisopropyldeethylatrazine","Annotations":"Deisopropyldeethylatrazine [ C3 H4 Cl N5, overall=49.92, db=49.92, CAS ID=3397-62-4, KEGG ID=C06560, METLIN ID=66435 ]","CAS Number":"3397-62-4","ChEBI ID":"","Compound Name":"Deisopropyldeethylatrazine","Ionization mode":"-","Mass":"205.0377","Retention Time":"1.345","Score":"49.92","KEGG ID":"C06560","MS1 Composite Spectrum":"(204.0304, 3304.64)(205.0264, 806.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H4 Cl N5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Delavirdine","Annotations":"Delavirdine [ C22 H28 N6 O3 S, overall=39.65, db=39.65, CAS ID=136817-59-9, KEGG ID=C06941, METLIN ID=66564 ]","CAS Number":"136817-59-9","ChEBI ID":"","Compound Name":"Delavirdine","Ionization mode":"-","Mass":"502.2038","Retention Time":"3.103","Score":"39.65","KEGG ID":"C06941","MS1 Composite Spectrum":"(501.1965, 1506.24)(502.1958, 877.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 N6 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside)","Annotations":"Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside) [ C30 H27 O17, overall=35.87, db=35.87, Lipid ID=LMPK12010273, METLIN ID=47040 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside)","Ionization mode":"-","Mass":"660.1367","Retention Time":"2.783","Score":"35.87","KEGG ID":"","MS1 Composite Spectrum":"(695.1038, 685.91)(659.1297, 2118.53)(660.1311, 1047.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H27 O17","Frequency":"1","HMP ID":"","LMP ID":"LMPK12010273"},{"Metabolite":"Deoxygomisin A","Annotations":"Deoxygomisin A [ C23 H28 O6, overall=69.79, db=69.79, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ]","CAS Number":"82467-52-5","ChEBI ID":"","Compound Name":"Deoxygomisin A","Ionization mode":"-","Mass":"400.191","Retention Time":"0.908","Score":"69.79","KEGG ID":"C10555","MS1 Composite Spectrum":"(399.1838, 7789.45)(400.186, 1914.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H28 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Deschlorobenzoyl Indomethacin glucuronide","Annotations":"Deschlorobenzoyl Indomethacin glucuronide [ C18 H21 N O9, overall=59.72, db=59.72, CAS ID=121717-46-2, METLIN ID=827 ]","CAS Number":"121717-46-2","ChEBI ID":"","Compound Name":"Deschlorobenzoyl Indomethacin glucuronide","Ionization mode":"-","Mass":"395.1217","Retention Time":"1.394","Score":"59.72","KEGG ID":"","MS1 Composite Spectrum":"(394.1144, 1725.34)(395.1176, 837.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H21 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desflurane","Annotations":"Desflurane [ C3 H2 F6 O, overall=46.31, db=46.31, CAS ID=57041-67-5, KEGG ID=C07519, METLIN ID=66668 ]","CAS Number":"57041-67-5","ChEBI ID":"","Compound Name":"Desflurane","Ionization mode":"-","Mass":"168.0001","Retention Time":"2.233","Score":"46.31","KEGG ID":"C07519","MS1 Composite Spectrum":"(334.9942, 1539.36)(166.9922, 1336.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 F6 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyl fluvoxamine -3.574","Annotations":"Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=40.29, db=40.29, CAS ID=192876-02-1, METLIN ID=85030 ]","CAS Number":"192876-02-1","ChEBI ID":"","Compound Name":"Desmethyl fluvoxamine -3.574","Ionization mode":"-","Mass":"304.1418","Retention Time":"3.574","Score":"40.29","KEGG ID":"","MS1 Composite Spectrum":"(653.2837, 754.93)(303.1341, 2704.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 F3 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethyldescarbamoylnovobiocin -1.462","Annotations":"Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=59.29, db=59.29, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Desmethyldescarbamoylnovobiocin -1.462","Ionization mode":"-","Mass":"555.2138","Retention Time":"1.462","Score":"59.29","KEGG ID":"C12475","MS1 Composite Spectrum":"(554.2103, 1287.29)(600.2113, 4182.63)(601.2149, 1613.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H33 N O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Desmethylnaproxen-6-O-sulfate -0.794","Annotations":"Desmethylnaproxen-6-O-sulfate [ C13 H12 O6 S, overall=65.95, db=65.95, CAS ID=69391-09-9, METLIN ID=1465 ]","CAS Number":"69391-09-9","ChEBI ID":"","Compound Name":"Desmethylnaproxen-6-O-sulfate -0.794","Ionization mode":"-","Mass":"356.0564","Retention Time":"0.794","Score":"65.95","KEGG ID":"","MS1 Composite Spectrum":"(355.0491, 4664.51)(356.0518, 1187.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H12 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=99.22, db=99.22, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride","Ionization mode":"-","Mass":"324.1057","Retention Time":"2.609","Score":"99.22","KEGG ID":"C04420","MS1 Composite Spectrum":"(359.0749, 61827.08)(360.0783, 7765.61)(361.0728, 20205.25)(362.0764, 3194.91)(363.0764, 256.09)(323.0985, 3439.72)(324.1027, 768.74)(369.1045, 28507.37)(370.1093, 3502.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride -2.779","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=46.65, db=46.65, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride -2.779","Ionization mode":"-","Mass":"324.1051","Retention Time":"2.779","Score":"46.65","KEGG ID":"C04420","MS1 Composite Spectrum":"(359.0745, 3392.84)(323.0977, 753.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Fructofuranose 1,2':2,3'-dianhydride -3.231","Annotations":"D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=87.74, db=87.74, KEGG ID=C04420, METLIN ID=66178 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Fructofuranose 1,2':2,3'-dianhydride -3.231","Ionization mode":"-","Mass":"324.1061","Retention Time":"3.231","Score":"87.74","KEGG ID":"C04420","MS1 Composite Spectrum":"(359.0746, 8013.59)(360.0781, 1581.35)(361.0724, 2562.16)(323.0985, 3241.46)(324.1008, 667.17)(369.1059, 5231.46)(370.1108, 447.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DG(18:2(9Z,12Z)/15:0/0:0)","Annotations":"DG(18:2(9Z,12Z)/15:0/0:0) [ C36 H66 O5, overall=65.25, db=65.25, METLIN ID=58808, HMP ID=HMDB07242 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DG(18:2(9Z,12Z)/15:0/0:0)","Ionization mode":"-","Mass":"578.4889","Retention Time":"1.09","Score":"65.25","KEGG ID":"","MS1 Composite Spectrum":"(577.4816, 2540.64)(578.4866, 1135.55)(579.4919, 920.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H66 O5","Frequency":"1","HMP ID":"HMDB07242","LMP ID":""},{"Metabolite":"DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))","Annotations":"DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) [ C51 H78 O15, overall=76.47, db=76.47, Lipid ID=LMGL05010010, METLIN ID=46646 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))","Ionization mode":"-","Mass":"990.5599","Retention Time":"1.051","Score":"76.47","KEGG ID":"","MS1 Composite Spectrum":"(989.5526, 62534.45)(990.5526, 28828.59)(991.554, 10060.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H78 O15","Frequency":"1","HMP ID":"","LMP ID":"LMGL05010010"},{"Metabolite":"DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) -1.085","Annotations":"DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) [ C51 H78 O15, overall=79.83, db=79.83, Lipid ID=LMGL05010010, METLIN ID=46646 ]","CAS Number":"","ChEBI ID":"","Compound Name":"DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) -1.085","Ionization mode":"-","Mass":"990.5592","Retention Time":"1.085","Score":"79.83","KEGG ID":"","MS1 Composite Spectrum":"(989.5519, 51885.18)(990.5523, 23576.21)(991.5535, 7644.11)(992.5535, 2296.14)(993.5533, 527.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C51 H78 O15","Frequency":"1","HMP ID":"","LMP ID":"LMGL05010010"},{"Metabolite":"Diamidafos","Annotations":"Diamidafos [ C8 H13 N2 O2 P, overall=43.08, db=43.08, CAS ID=1754-58-1, KEGG ID=C19035, METLIN ID=72786 ]","CAS Number":"1754-58-1","ChEBI ID":"","Compound Name":"Diamidafos","Ionization mode":"-","Mass":"200.0705","Retention Time":"2.241","Score":"43.08","KEGG ID":"C19035","MS1 Composite Spectrum":"(199.0632, 4508.75)(435.1107, 715.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N2 O2 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dianoside A","Annotations":"Dianoside A [ C42 H66 O15, overall=63.33, db=63.33, CAS ID=91652-87-8, KEGG ID=C08941, METLIN ID=67289 ]","CAS Number":"91652-87-8","ChEBI ID":"","Compound Name":"Dianoside A","Ionization mode":"-","Mass":"810.4398","Retention Time":"1.008","Score":"63.33","KEGG ID":"C08941","MS1 Composite Spectrum":"(809.4325, 1992.99)(810.4369, 1038.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H66 O15","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diazinon","Annotations":"Diazinon [ C12 H21 N2 O3 P S, overall=47.57, db=47.57, CAS ID=333-41-5, KEGG ID=C14324, METLIN ID=44239 ]","CAS Number":"333-41-5","ChEBI ID":"","Compound Name":"Diazinon","Ionization mode":"-","Mass":"350.1032","Retention Time":"2.412","Score":"47.57","KEGG ID":"C14324","MS1 Composite Spectrum":"(349.0959, 3235.72)(350.1078, 1192.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N2 O3 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diclofop methyl","Annotations":"Diclofop methyl [ C16 H14 Cl2 O4, overall=44.85, db=44.85, CAS ID=51338-27-3, KEGG ID=C11021, METLIN ID=68778 ]","CAS Number":"51338-27-3","ChEBI ID":"","Compound Name":"Diclofop methyl","Ionization mode":"-","Mass":"386.0299","Retention Time":"0.771","Score":"44.85","KEGG ID":"C11021","MS1 Composite Spectrum":"(385.0227, 2932.63)(386.0263, 967.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 Cl2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Didesmethylimipramine","Annotations":"Didesmethylimipramine [ C17 H20 N2, overall=72.79, db=72.79, CAS ID=2095-95-6, METLIN ID=802 ]","CAS Number":"2095-95-6","ChEBI ID":"","Compound Name":"Didesmethylimipramine","Ionization mode":"-","Mass":"298.1694","Retention Time":"1.561","Score":"72.79","KEGG ID":"","MS1 Composite Spectrum":"(297.1622, 7698.2)(298.165, 1110.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Didymocalyxin B","Annotations":"Didymocalyxin B [ C28 H22 O7, overall=53.07, db=53.07, Lipid ID=LMPK12120331, METLIN ID=52134 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Didymocalyxin B","Ionization mode":"-","Mass":"530.158","Retention Time":"1.225","Score":"53.07","KEGG ID":"","MS1 Composite Spectrum":"(529.1507, 1499.76)(530.1509, 879.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H22 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120331"},{"Metabolite":"Diethyl Oxalpropionate -1.583","Annotations":"Diethyl Oxalpropionate [ C9 H14 O5, overall=83.63, db=83.63, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ]","CAS Number":"759-65-9","ChEBI ID":"","Compound Name":"Diethyl Oxalpropionate -1.583","Ionization mode":"-","Mass":"202.0842","Retention Time":"1.583","Score":"83.63","KEGG ID":"C04067","MS1 Composite Spectrum":"(201.077, 5587.59)(202.0797, 717.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diethylpropion(metabolite VIII-glucuronide)","Annotations":"Diethylpropion(metabolite VIII-glucuronide) [ C15 H19 N O8, overall=39.50, db=39.50, CAS ID=, METLIN ID=2023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Diethylpropion(metabolite VIII-glucuronide)","Ionization mode":"-","Mass":"341.1095","Retention Time":"2.133","Score":"39.5","KEGG ID":"","MS1 Composite Spectrum":"(376.0802, 1012.33)(340.1021, 1863.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H19 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diflufenican","Annotations":"Diflufenican [ C19 H11 F5 N2 O2, overall=74.25, db=74.25, CAS ID=83164-33-4, KEGG ID=C18549, METLIN ID=72354 ]","CAS Number":"83164-33-4","ChEBI ID":"","Compound Name":"Diflufenican","Ionization mode":"-","Mass":"454.093","Retention Time":"0.945","Score":"74.25","KEGG ID":"C18549","MS1 Composite Spectrum":"(453.0858, 2905.03)(454.0894, 673.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H11 F5 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diflunisal phenolic glucuronide","Annotations":"Diflunisal phenolic glucuronide [ C19 H16 F2 O9, overall=47.32, db=47.32, CAS ID=58446-29-0, METLIN ID=2031 ]","CAS Number":"58446-29-0","ChEBI ID":"","Compound Name":"Diflunisal phenolic glucuronide","Ionization mode":"-","Mass":"486.1002","Retention Time":"0.986","Score":"47.32","KEGG ID":"","MS1 Composite Spectrum":"(485.0929, 1578.65)(486.093, 717.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 F2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroartemisinin -2.682","Annotations":"Dihydroartemisinin [ C15 H24 O5, overall=45.33, db=45.33, CAS ID=71939-50-9, METLIN ID=1119 ]","CAS Number":"71939-50-9","ChEBI ID":"","Compound Name":"Dihydroartemisinin -2.682","Ionization mode":"-","Mass":"284.1615","Retention Time":"2.682","Score":"45.33","KEGG ID":"","MS1 Composite Spectrum":"(283.1543, 1888.77)(329.1593, 1092.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydroisolysergic acid II -1.996","Annotations":"Dihydroisolysergic acid II [ C16 H18 N2 O2, overall=70.20, db=70.20, CAS ID=2481-70-1, METLIN ID=2262 ]","CAS Number":"2481-70-1","ChEBI ID":"","Compound Name":"Dihydroisolysergic acid II -1.996","Ionization mode":"-","Mass":"316.1422","Retention Time":"1.996","Score":"70.2","KEGG ID":"","MS1 Composite Spectrum":"(315.1349, 2664.7)(316.1364, 736.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H18 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester -1.28","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=79.58, db=79.58, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","Compound Name":"Dihydrojasmonic Acid, Methyl Ester -1.28","Ionization mode":"-","Mass":"272.1623","Retention Time":"1.28","Score":"79.58","KEGG ID":"","MS1 Composite Spectrum":"(271.1551, 3486.14)(272.1586, 728.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydrojasmonic Acid, Methyl Ester -1.441","Annotations":"Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=68.20, db=68.20, CAS ID=24851-98-7, METLIN ID=43916 ]","CAS Number":"24851-98-7","ChEBI ID":"","Compound Name":"Dihydrojasmonic Acid, Methyl Ester -1.441","Ionization mode":"-","Mass":"226.156","Retention Time":"1.441","Score":"68.2","KEGG ID":"","MS1 Composite Spectrum":"(511.3269, 2749.53)(512.3297, 1040.93)(225.1486, 694.9)(285.1686, 728.27)(271.1537, 1284.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dihydropteroic acid","Annotations":"Dihydropteroic acid [ C14 H14 N6 O3, overall=1.18, db=1.18, CAS ID=2134-76-1, KEGG ID=C00921, METLIN ID=3444 ]","CAS Number":"2134-76-1","ChEBI ID":"","Compound Name":"Dihydropteroic acid","Ionization mode":"-","Mass":"314.1101","Retention Time":"6.057","Score":"1.18","KEGG ID":"C00921","MS1 Composite Spectrum":"(687.2321, 1306.91)(313.1045, 888.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H14 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dikegulac","Annotations":"Dikegulac [ C12 H18 O7, overall=60.31, db=60.31, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ]","CAS Number":"18467-77-1","ChEBI ID":"","Compound Name":"Dikegulac","Ionization mode":"-","Mass":"274.1041","Retention Time":"2.091","Score":"60.31","KEGG ID":"C18825","MS1 Composite Spectrum":"(309.0739, 3547.32)(310.0783, 1081.82)(311.0682, 1941.72)(273.0956, 2004.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethyl sulfate -2.08","Annotations":"Dimethyl sulfate [ C2 H6 O4 S, overall=47.56, db=47.56, CAS ID=77-78-1, KEGG ID=C19177, METLIN ID=72909 ]","CAS Number":"77-78-1","ChEBI ID":"","Compound Name":"Dimethyl sulfate -2.08","Ionization mode":"-","Mass":"125.9989","Retention Time":"2.08","Score":"47.56","KEGG ID":"C19177","MS1 Composite Spectrum":"(124.9915, 3268.95)(286.9689, 1315.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C2 H6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dimethylenetriurea","Annotations":"Dimethylenetriurea [ C5 H12 N6 O3, overall=43.78, db=43.78, KEGG ID=C06385, METLIN ID=66392 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dimethylenetriurea","Ionization mode":"-","Mass":"204.0989","Retention Time":"2.104","Score":"43.78","KEGG ID":"C06385","MS1 Composite Spectrum":"(239.0674, 1705.0)(203.0923, 1397.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H12 N6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Diterpenoid EF-D -1.398","Annotations":"Diterpenoid EF-D [ C27 H38 O7, overall=62.08, db=62.08, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ]","CAS Number":"25090-73-7","ChEBI ID":"","Compound Name":"Diterpenoid EF-D -1.398","Ionization mode":"-","Mass":"474.2605","Retention Time":"1.398","Score":"62.08","KEGG ID":"C09086","MS1 Composite Spectrum":"(473.2532, 2459.09)(474.2544, 957.84)(475.2628, 923.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H38 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-Lombricine","Annotations":"D-Lombricine [ C6 H15 N4 O6 P, overall=47.08, db=47.08, CAS ID=, KEGG ID=C01726, METLIN ID=63423 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-Lombricine","Ionization mode":"-","Mass":"270.0718","Retention Time":"2.102","Score":"47.08","KEGG ID":"C01726","MS1 Composite Spectrum":"(269.0663, 906.25)(329.0842, 1042.88)(315.0715, 1049.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H15 N4 O6 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"D-myo-Inositol-1,4,5,6-tetraphosphate","Annotations":"D-myo-Inositol-1,4,5,6-tetraphosphate [ C6 H16 O18 P4, overall=53.88, db=53.88, KEGG ID=C11555, METLIN ID=45090 ]","CAS Number":"","ChEBI ID":"","Compound Name":"D-myo-Inositol-1,4,5,6-tetraphosphate","Ionization mode":"-","Mass":"559.9539","Retention Time":"1.434","Score":"53.88","KEGG ID":"C11555","MS1 Composite Spectrum":"(558.9466, 2323.97)(559.9456, 1083.56)(560.9441, 1316.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H16 O18 P4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Docosanediol-1,14-disulfate","Annotations":"Docosanediol-1,14-disulfate [ C22 H46 O8 S2, overall=57.57, db=57.57, Lipid ID=LMFA05000067, METLIN ID=46023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Docosanediol-1,14-disulfate","Ionization mode":"-","Mass":"502.2592","Retention Time":"1.48","Score":"57.57","KEGG ID":"","MS1 Composite Spectrum":"(501.252, 1578.81)(502.2575, 727.85)(503.2634, 661.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H46 O8 S2","Frequency":"1","HMP ID":"","LMP ID":"LMFA05000067"},{"Metabolite":"Doisynoestrol -2.398","Annotations":"Doisynoestrol [ C19 H22 O3, overall=67.20, db=67.20, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ]","CAS Number":"15372-34-6","ChEBI ID":"","Compound Name":"Doisynoestrol -2.398","Ionization mode":"-","Mass":"298.1603","Retention Time":"2.398","Score":"67.2","KEGG ID":"C15453","MS1 Composite Spectrum":"(297.153, 14896.63)(298.1559, 3421.8)(299.1528, 887.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Dolichol-20","Annotations":"Dolichol-20 [ C100 H164 O, overall=33.85, db=33.85, Lipid ID=LMPR03070004, METLIN ID=41543 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Dolichol-20","Ionization mode":"-","Mass":"1427.2812","Retention Time":"2.31","Score":"33.85","KEGG ID":"","MS1 Composite Spectrum":"(1426.274, 1019.02)(1427.257, 552.31)(1428.277, 1001.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C100 H164 O","Frequency":"1","HMP ID":"","LMP ID":"LMPR03070004"},{"Metabolite":"Dothistromin","Annotations":"Dothistromin [ C18 H12 O9, overall=61.74, db=61.74, CAS ID=31456-72-1, KEGG ID=C10334, METLIN ID=68254 ]","CAS Number":"31456-72-1","ChEBI ID":"","Compound Name":"Dothistromin","Ionization mode":"-","Mass":"372.0509","Retention Time":"0.82","Score":"61.74","KEGG ID":"C10334","MS1 Composite Spectrum":"(371.0437, 3035.06)(372.0452, 722.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H12 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"DPPP","Annotations":"DPPP [ C28 H19 P, overall=61.11, db=61.11, CAS ID=110231-30-6, METLIN ID=64850 ]","CAS Number":"110231-30-6","ChEBI ID":"","Compound Name":"DPPP","Ionization mode":"-","Mass":"446.1405","Retention Time":"0.979","Score":"61.11","KEGG ID":"","MS1 Composite Spectrum":"(445.1332, 2673.68)(446.1368, 836.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H19 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"dTDP-D-oliose","Annotations":"dTDP-D-oliose [ C16 H26 N2 O14 P2, overall=33.24, db=33.24, CAS ID=, KEGG ID=C12446, METLIN ID=63784 ]","CAS Number":"","ChEBI ID":"","Compound Name":"dTDP-D-oliose","Ionization mode":"-","Mass":"532.0891","Retention Time":"1.101","Score":"33.24","KEGG ID":"C12446","MS1 Composite Spectrum":"(531.0819, 1370.84)(532.0874, 699.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H26 N2 O14 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"E3040 glucuronide","Annotations":"E3040 glucuronide [ C22 H25 N3 O7 S, overall=66.54, db=66.54, KEGG ID=C11595, METLIN ID=69118 ]","CAS Number":"","ChEBI ID":"","Compound Name":"E3040 glucuronide","Ionization mode":"-","Mass":"521.1473","Retention Time":"1.113","Score":"66.54","KEGG ID":"C11595","MS1 Composite Spectrum":"(520.14, 13725.12)(521.1449, 4063.19)(522.1377, 4928.63)(523.1447, 1099.79)(524.1361, 743.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H25 N3 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Elatin(flavonoid)","Annotations":"Elatin(flavonoid) [ C27 H30 O15, overall=42.82, db=42.82, Lipid ID=LMPK12110501, METLIN ID=48932 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Elatin(flavonoid)","Ionization mode":"-","Mass":"594.1565","Retention Time":"1.055","Score":"42.82","KEGG ID":"","MS1 Composite Spectrum":"(593.149, 1038.4)(639.1548, 1193.58)(640.1553, 737.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O15","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110501"},{"Metabolite":"Endothal -1.568","Annotations":"Endothal [ C8 H10 O5, overall=47.29, db=47.29, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ]","CAS Number":"129-67-9","ChEBI ID":"","Compound Name":"Endothal -1.568","Ionization mode":"-","Mass":"186.0535","Retention Time":"1.568","Score":"47.29","KEGG ID":"C18724","MS1 Composite Spectrum":"(371.1038, 632.62)(185.0458, 1675.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H10 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"ent-8-epi-15-D2c-IsoP -1.052","Annotations":"ent-8-epi-15-D2c-IsoP [ C20 H32 O5, overall=59.82, db=59.82, Lipid ID=LMFA03110128, METLIN ID=75171 ]","CAS Number":"","ChEBI ID":"","Compound Name":"ent-8-epi-15-D2c-IsoP -1.052","Ionization mode":"-","Mass":"352.2281","Retention Time":"1.052","Score":"59.82","KEGG ID":"","MS1 Composite Spectrum":"(351.2208, 4506.52)(352.2243, 1142.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H32 O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03110128"},{"Metabolite":"Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside)","Annotations":"Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside) [ C30 H30 O12, overall=53.50, db=53.50, Lipid ID=LMPK12020049, METLIN ID=47265 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside)","Ionization mode":"-","Mass":"628.175","Retention Time":"1.118","Score":"53.5","KEGG ID":"","MS1 Composite Spectrum":"(627.1677, 1692.47)(628.1748, 891.18)(629.1764, 775.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H30 O12","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020049"},{"Metabolite":"Epicatechin 5,7,3'-trimethyl ether -1.369","Annotations":"Epicatechin 5,7,3'-trimethyl ether [ C18 H20 O6, overall=65.10, db=65.10, Lipid ID=LMPK12020147, METLIN ID=47363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5,7,3'-trimethyl ether -1.369","Ionization mode":"-","Mass":"332.1261","Retention Time":"1.369","Score":"65.1","KEGG ID":"","MS1 Composite Spectrum":"(331.1184, 3742.29)(332.122, 1263.05)(377.1251, 1147.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020147"},{"Metabolite":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.798","Annotations":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=51.42, db=51.42, Lipid ID=LMPK12020069, METLIN ID=47285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.798","Ionization mode":"-","Mass":"556.1624","Retention Time":"2.798","Score":"51.42","KEGG ID":"","MS1 Composite Spectrum":"(555.1552, 4003.94)(556.159, 1099.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H28 O12","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020069"},{"Metabolite":"epi-Tulipinolide diepoxide","Annotations":"epi-Tulipinolide diepoxide [ C17 H22 O6, overall=47.07, db=47.07, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ]","CAS Number":"39815-40-2","ChEBI ID":"","Compound Name":"epi-Tulipinolide diepoxide","Ionization mode":"-","Mass":"322.1421","Retention Time":"2.498","Score":"47.07","KEGG ID":"C09568","MS1 Composite Spectrum":"(321.1348, 1211.0)(381.1559, 1536.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Epoxybergamottin","Annotations":"Epoxybergamottin [ C21 H22 O5, overall=54.43, db=54.43, CAS ID=, METLIN ID=84961 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Epoxybergamottin","Ionization mode":"-","Mass":"354.1456","Retention Time":"1.656","Score":"54.43","KEGG ID":"","MS1 Composite Spectrum":"(353.1383, 2371.5)(354.1385, 775.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ergoline-8-methanol, 10-methoxy-, (8b)-","Annotations":"Ergoline-8-methanol, 10-methoxy-, (8b)- [ C16 H20 N2 O2, overall=82.90, db=82.90, CAS ID=105115-78-4, METLIN ID=1516 ]","CAS Number":"105115-78-4","ChEBI ID":"","Compound Name":"Ergoline-8-methanol, 10-methoxy-, (8b)-","Ionization mode":"-","Mass":"318.1572","Retention Time":"2.165","Score":"82.9","KEGG ID":"","MS1 Composite Spectrum":"(317.15, 18596.38)(318.1529, 3890.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Erosone -1.304","Annotations":"Erosone [ C20 H16 O6, overall=79.82, db=79.82, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone -1.304","Ionization mode":"-","Mass":"352.0942","Retention Time":"1.304","Score":"79.82","KEGG ID":"","MS1 Composite Spectrum":"(351.0869, 3989.55)(352.0897, 1004.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Erosone -1.611","Annotations":"Erosone [ C20 H16 O6, overall=51.75, db=51.75, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone -1.611","Ionization mode":"-","Mass":"352.0937","Retention Time":"1.611","Score":"51.75","KEGG ID":"","MS1 Composite Spectrum":"(351.0865, 2014.2)(352.0867, 696.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Erosone -6.057","Annotations":"Erosone [ C20 H16 O6, overall=46.11, db=46.11, Lipid ID=LMPK12060010, METLIN ID=48023 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Erosone -6.057","Ionization mode":"-","Mass":"352.0925","Retention Time":"6.057","Score":"46.11","KEGG ID":"","MS1 Composite Spectrum":"(387.0602, 1422.06)(351.0867, 1995.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H16 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12060010"},{"Metabolite":"Eruberin A","Annotations":"Eruberin A [ C25 H30 O8, overall=73.10, db=73.10, Lipid ID=LMPK12020167, METLIN ID=47383 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Eruberin A","Ionization mode":"-","Mass":"504.1984","Retention Time":"1.021","Score":"73.1","KEGG ID":"","MS1 Composite Spectrum":"(503.1911, 2738.73)(504.196, 880.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H30 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020167"},{"Metabolite":"Ethadione","Annotations":"Ethadione [ C7 H11 N O3, overall=72.14, db=72.14, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ]","CAS Number":"520-77-4","ChEBI ID":"","Compound Name":"Ethadione","Ionization mode":"-","Mass":"157.0737","Retention Time":"5.685","Score":"72.14","KEGG ID":"C17724","MS1 Composite Spectrum":"(156.0664, 3896.25)(157.0698, 639.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethopropazine","Annotations":"Ethopropazine [ C19 H24 N2 S, overall=79.54, db=79.54, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ]","CAS Number":"1094-08-2","ChEBI ID":"","Compound Name":"Ethopropazine","Ionization mode":"-","Mass":"312.164","Retention Time":"1.187","Score":"79.54","KEGG ID":"D03276","MS1 Composite Spectrum":"(311.1567, 36376.11)(312.1594, 6476.2)(313.1638, 926.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethoxysulfuron","Annotations":"Ethoxysulfuron [ C15 H18 N4 O7 S, overall=50.00, db=50.00, CAS ID=126801-58-9, KEGG ID=C18440, METLIN ID=72246 ]","CAS Number":"126801-58-9","ChEBI ID":"","Compound Name":"Ethoxysulfuron","Ionization mode":"-","Mass":"444.0976","Retention Time":"1.428","Score":"50","KEGG ID":"C18440","MS1 Composite Spectrum":"(443.0903, 3248.8)(444.094, 897.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H18 N4 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ethyl methanesulfonate","Annotations":"Ethyl methanesulfonate [ C3 H8 O3 S, overall=63.87, db=63.87, CAS ID=62-50-0, KEGG ID=C19239, METLIN ID=72962 ]","CAS Number":"62-50-0","ChEBI ID":"","Compound Name":"Ethyl methanesulfonate","Ionization mode":"-","Mass":"170.0248","Retention Time":"1.008","Score":"63.87","KEGG ID":"C19239","MS1 Composite Spectrum":"(169.0176, 13155.36)(170.016, 1194.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H8 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Eupatundin","Annotations":"Eupatundin [ C20 H24 O7, overall=28.74, db=28.74, CAS ID=20071-53-8, KEGG ID=C09448, METLIN ID=67706 ]","CAS Number":"20071-53-8","ChEBI ID":"","Compound Name":"Eupatundin","Ionization mode":"-","Mass":"376.1516","Retention Time":"2.992","Score":"28.74","KEGG ID":"C09448","MS1 Composite Spectrum":"(375.1444, 2119.42)(376.1386, 915.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H24 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"EX-527","Annotations":"EX-527 [ C13 H13 Cl N2 O, overall=27.41, db=27.41, CAS ID=49843-98-3, METLIN ID=45194 ]","CAS Number":"49843-98-3","ChEBI ID":"","Compound Name":"EX-527","Ionization mode":"-","Mass":"248.0747","Retention Time":"2.763","Score":"27.41","KEGG ID":"","MS1 Composite Spectrum":"(283.0408, 945.09)(247.0679, 2856.27)(248.0679, 791.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 Cl N2 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Faropenem -2.43","Annotations":"Faropenem [ C12 H15 N O5 S, overall=50.34, db=50.34, CAS ID=122547-49-3, KEGG ID=C13310, METLIN ID=69558 ]","CAS Number":"122547-49-3","ChEBI ID":"","Compound Name":"Faropenem -2.43","Ionization mode":"-","Mass":"331.0741","Retention Time":"2.43","Score":"50.34","KEGG ID":"C13310","MS1 Composite Spectrum":"(330.0668, 1891.9)(331.0645, 762.37)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fetidine","Annotations":"Fetidine [ C40 H46 N2 O8, overall=41.53, db=41.53, CAS ID=7072-86-8, KEGG ID=C09441, METLIN ID=67699 ]","CAS Number":"7072-86-8","ChEBI ID":"","Compound Name":"Fetidine","Ionization mode":"-","Mass":"682.3215","Retention Time":"2.425","Score":"41.53","KEGG ID":"C09441","MS1 Composite Spectrum":"(681.3142, 1565.4)(682.3172, 1125.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C40 H46 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Finaconitine","Annotations":"Finaconitine [ C33 H46 N2 O10, overall=62.72, db=62.72, CAS ID=81161-27-5, KEGG ID=C08684, METLIN ID=67118 ]","CAS Number":"81161-27-5","ChEBI ID":"","Compound Name":"Finaconitine","Ionization mode":"-","Mass":"630.3168","Retention Time":"1.47","Score":"62.72","KEGG ID":"C08684","MS1 Composite Spectrum":"(629.3095, 1939.69)(630.313, 947.26)(631.3073, 1006.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N2 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flaviolin","Annotations":"Flaviolin [ C10 H6 O5, overall=83.97, db=83.97, CAS ID=479-05-0, KEGG ID=C18012, METLIN ID=72004 ]","CAS Number":"479-05-0","ChEBI ID":"","Compound Name":"Flaviolin","Ionization mode":"-","Mass":"206.0211","Retention Time":"2.017","Score":"83.97","KEGG ID":"C18012","MS1 Composite Spectrum":"(205.0139, 4719.39)(206.0182, 612.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flemichapparin","Annotations":"Flemichapparin [ C16 H14 O4, overall=47.14, db=47.14, Lipid ID=LMPK12120136, METLIN ID=51940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Flemichapparin","Ionization mode":"-","Mass":"270.0914","Retention Time":"2.412","Score":"47.14","KEGG ID":"","MS1 Composite Spectrum":"(269.0841, 2670.17)(270.0839, 1122.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12120136"},{"Metabolite":"Fluacrypyrim","Annotations":"Fluacrypyrim [ C20 H21 F3 N2 O5, overall=52.52, db=52.52, CAS ID=229977-93-9, KEGG ID=C18595, METLIN ID=72396 ]","CAS Number":"229977-93-9","ChEBI ID":"","Compound Name":"Fluacrypyrim","Ionization mode":"-","Mass":"426.1442","Retention Time":"6.053","Score":"52.52","KEGG ID":"C18595","MS1 Composite Spectrum":"(425.1385, 815.25)(485.1573, 1893.89)(486.1579, 729.69)(487.1464, 859.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H21 F3 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"flumethasone pivalate","Annotations":"flumethasone pivalate [ C27 H36 F2 O6, overall=54.86, db=54.86, CAS ID=2002-29-1, METLIN ID=4030 ]","CAS Number":"2002-29-1","ChEBI ID":"","Compound Name":"flumethasone pivalate","Ionization mode":"-","Mass":"554.2666","Retention Time":"1.578","Score":"54.86","KEGG ID":"","MS1 Composite Spectrum":"(553.2594, 2113.32)(554.2639, 989.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 F2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluphenazine (further oxidation of piperazine ring) -2.958","Annotations":"Fluphenazine (further oxidation of piperazine ring) [ C22 H26 F3 N3 O2 S, overall=57.08, db=57.08, CAS ID=, METLIN ID=2780 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Fluphenazine (further oxidation of piperazine ring) -2.958","Ionization mode":"-","Mass":"499.1769","Retention Time":"2.958","Score":"57.08","KEGG ID":"","MS1 Composite Spectrum":"(498.1696, 2029.37)(499.1712, 855.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H26 F3 N3 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flupropanate","Annotations":"Flupropanate [ C3 H2 F4 O2, overall=29.26, db=29.26, CAS ID=756-09-2, KEGG ID=C18854, METLIN ID=72616 ]","CAS Number":"756-09-2","ChEBI ID":"","Compound Name":"Flupropanate","Ionization mode":"-","Mass":"192.007","Retention Time":"0.664","Score":"29.26","KEGG ID":"C18854","MS1 Composite Spectrum":"(190.9997, 3665.27)(192.0046, 758.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H2 F4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Flutrimazole","Annotations":"Flutrimazole [ C22 H16 F2 N2, overall=47.23, db=47.23, CAS ID=119006-77-8, METLIN ID=44373 ]","CAS Number":"119006-77-8","ChEBI ID":"","Compound Name":"Flutrimazole","Ionization mode":"-","Mass":"346.1274","Retention Time":"6.053","Score":"47.23","KEGG ID":"","MS1 Composite Spectrum":"(345.1185, 849.09)(391.126, 1999.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H16 F2 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fluvoxamine acid","Annotations":"Fluvoxamine acid [ C14 H17 F3 N2 O3, overall=45.18, db=45.18, CAS ID=84692-89-7, METLIN ID=2951 ]","CAS Number":"84692-89-7","ChEBI ID":"","Compound Name":"Fluvoxamine acid","Ionization mode":"-","Mass":"318.1217","Retention Time":"1.124","Score":"45.18","KEGG ID":"","MS1 Composite Spectrum":"(317.1144, 4395.23)(318.1183, 1313.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H17 F3 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furamizole -2.31","Annotations":"Furamizole [ C12 H8 N4 O5, overall=43.09, db=43.09, CAS ID=17505-25-8, KEGG ID=C14304, METLIN ID=69954 ]","CAS Number":"17505-25-8","ChEBI ID":"","Compound Name":"Furamizole -2.31","Ionization mode":"-","Mass":"334.0564","Retention Time":"2.31","Score":"43.09","KEGG ID":"C14304","MS1 Composite Spectrum":"(333.0491, 2314.56)(334.0549, 709.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H8 N4 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furfural diethyl acetal -2.93","Annotations":"Furfural diethyl acetal [ C9 H14 O3, overall=19.41, db=19.41, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ]","CAS Number":"13529-27-6","ChEBI ID":"","Compound Name":"Furfural diethyl acetal -2.93","Ionization mode":"-","Mass":"216.0966","Retention Time":"2.93","Score":"19.41","KEGG ID":"C14280","MS1 Composite Spectrum":"(431.1816, 656.66)(215.0897, 2250.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H14 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furmecyclox","Annotations":"Furmecyclox [ C14 H21 N O3, overall=60.90, db=60.90, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ]","CAS Number":"60568-05-0","ChEBI ID":"","Compound Name":"Furmecyclox","Ionization mode":"-","Mass":"251.1521","Retention Time":"0.997","Score":"60.9","KEGG ID":"C18912","MS1 Composite Spectrum":"(250.1448, 2646.03)(251.1494, 822.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Furosemide","Annotations":"Furosemide [ C12 H11 Cl N2 O5 S, overall=53.94, db=53.94, CAS ID=54-31-9, KEGG ID=D00331, METLIN ID=2981, HMP ID=HMDB01933 ]","CAS Number":"54-31-9","ChEBI ID":"","Compound Name":"Furosemide","Ionization mode":"-","Mass":"390.0275","Retention Time":"3.166","Score":"53.94","KEGG ID":"D00331","MS1 Composite Spectrum":"(389.0202, 1913.88)(390.0251, 742.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 Cl N2 O5 S","Frequency":"1","HMP ID":"HMDB01933","LMP ID":""},{"Metabolite":"Fusarenone X","Annotations":"Fusarenone X [ C17 H22 O8, overall=58.95, db=58.95, CAS ID=23255-69-8, KEGG ID=C19583, METLIN ID=73245 ]","CAS Number":"23255-69-8","ChEBI ID":"","Compound Name":"Fusarenone X","Ionization mode":"-","Mass":"354.1348","Retention Time":"2.116","Score":"58.95","KEGG ID":"C19583","MS1 Composite Spectrum":"(353.1275, 6277.11)(354.1298, 1682.75)(355.124, 2850.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Fusicoccin H -2.337","Annotations":"Fusicoccin H [ C26 H42 O8, overall=59.52, db=59.52, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ]","CAS Number":"50906-51-9","ChEBI ID":"","Compound Name":"Fusicoccin H -2.337","Ionization mode":"-","Mass":"482.2878","Retention Time":"2.337","Score":"59.52","KEGG ID":"C09093","MS1 Composite Spectrum":"(517.2574, 16332.94)(518.2607, 4201.12)(481.2804, 15851.1)(482.284, 5085.4)(483.288, 1117.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H42 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gal?1-3GlcNAc?-Sp","Annotations":"Gal?1-3GlcNAc?-Sp [ C16 H28 N4 O11, overall=47.49, db=47.49, CAS ID=639459-69-1, METLIN ID=3606 ]","CAS Number":"639459-69-1","ChEBI ID":"","Compound Name":"Gal?1-3GlcNAc?-Sp","Ionization mode":"-","Mass":"249.0903","Retention Time":"1.704","Score":"47.49","KEGG ID":"","MS1 Composite Spectrum":"(497.1739, 1284.29)(248.0824, 930.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N4 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Galactinol dihydrate","Annotations":"Galactinol dihydrate [ C12 H22 O11, overall=82.62, db=82.62, METLIN ID=62462, HMP ID=HMDB11739 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Galactinol dihydrate","Ionization mode":"-","Mass":"342.116","Retention Time":"5.678","Score":"82.62","KEGG ID":"","MS1 Composite Spectrum":"(341.1087, 12719.97)(342.1121, 2023.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 O11","Frequency":"1","HMP ID":"HMDB11739","LMP ID":""},{"Metabolite":"Gallic acid","Annotations":"Gallic acid [ C7 H6 O5, overall=43.48, db=43.48, CAS ID=149-91-7, KEGG ID=C01424, METLIN ID=3295, HMP ID=HMDB05807 ]","CAS Number":"149-91-7","ChEBI ID":"","Compound Name":"Gallic acid","Ionization mode":"-","Mass":"170.023","Retention Time":"2.318","Score":"43.48","KEGG ID":"C01424","MS1 Composite Spectrum":"(169.0157, 2386.97)(170.0173, 666.26)(171.006, 743.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H6 O5","Frequency":"1","HMP ID":"HMDB05807","LMP ID":""},{"Metabolite":"Ganglioside GD3 (d18:1/12:0)","Annotations":"Ganglioside GD3 (d18:1/12:0) [ C64 H113 N3 O29, overall=54.44, db=54.44, CAS ID=104443-61-0, KEGG ID=C06133, METLIN ID=7167, HMP ID=HMDB04911 ]","CAS Number":"104443-61-0","ChEBI ID":"","Compound Name":"Ganglioside GD3 (d18:1/12:0)","Ionization mode":"-","Mass":"1433.7542","Retention Time":"5.709","Score":"54.44","KEGG ID":"C06133","MS1 Composite Spectrum":"(1432.7468, 1298.07)(1433.7438, 672.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C64 H113 N3 O29","Frequency":"1","HMP ID":"HMDB04911","LMP ID":""},{"Metabolite":"Gardoside","Annotations":"Gardoside [ C16 H22 O10, overall=61.96, db=61.96, KEGG ID=C16963, METLIN ID=71465 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gardoside","Ionization mode":"-","Mass":"374.1218","Retention Time":"6.055","Score":"61.96","KEGG ID":"C16963","MS1 Composite Spectrum":"(373.1156, 1294.44)(433.1372, 1581.54)(419.1188, 3143.07)(420.1215, 1028.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gibberellin A8","Annotations":"Gibberellin A8 [ C19 H24 O7, overall=70.57, db=70.57, KEGG ID=C03579, METLIN ID=41214 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gibberellin A8","Ionization mode":"-","Mass":"364.1523","Retention Time":"2.667","Score":"70.57","KEGG ID":"C03579","MS1 Composite Spectrum":"(363.145, 2163.8)(364.1471, 640.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H24 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glabrescione B","Annotations":"Glabrescione B [ C27 H30 O6, overall=65.71, db=65.71, Lipid ID=LMPK12050359, METLIN ID=47864 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glabrescione B","Ionization mode":"-","Mass":"510.2257","Retention Time":"1.265","Score":"65.71","KEGG ID":"","MS1 Composite Spectrum":"(509.2185, 2017.47)(510.219, 794.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H30 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050359"},{"Metabolite":"Glaucarubin","Annotations":"Glaucarubin [ C25 H36 O10, overall=35.18, db=35.18, CAS ID=1448-23-3, KEGG ID=C08760, METLIN ID=67179 ]","CAS Number":"1448-23-3","ChEBI ID":"","Compound Name":"Glaucarubin","Ionization mode":"-","Mass":"496.2325","Retention Time":"1.073","Score":"35.18","KEGG ID":"C08760","MS1 Composite Spectrum":"(531.1982, 1094.86)(495.2262, 1651.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Glu Phe","Annotations":"Gln Glu Phe [ C19 H26 N4 O7, overall=65.27, db=65.27, METLIN ID=22266 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Glu Phe","Ionization mode":"-","Mass":"422.1786","Retention Time":"2.37","Score":"65.27","KEGG ID":"","MS1 Composite Spectrum":"(457.1477, 2401.95)(458.1506, 1186.93)(459.1458, 1234.2)(421.1717, 1860.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H26 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gln Thr Ile","Annotations":"Gln Thr Ile [ C15 H28 N4 O6, overall=44.89, db=44.89, METLIN ID=18797 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gln Thr Ile","Ionization mode":"-","Mass":"360.1974","Retention Time":"1.38","Score":"44.89","KEGG ID":"","MS1 Composite Spectrum":"(359.1901, 3169.81)(360.1942, 917.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H28 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln","Annotations":"Glu Gln [ C10 H17 N3 O6, overall=82.76, db=82.76, METLIN ID=23922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln","Ionization mode":"-","Mass":"275.1115","Retention Time":"7.459","Score":"82.76","KEGG ID":"","MS1 Composite Spectrum":"(274.1042, 3790.4)(275.1064, 579.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glu Gln Gln","Annotations":"Glu Gln Gln [ C15 H25 N5 O8, overall=56.40, db=56.40, METLIN ID=22260 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Glu Gln Gln","Ionization mode":"-","Mass":"403.1701","Retention Time":"1.072","Score":"56.4","KEGG ID":"","MS1 Composite Spectrum":"(402.1628, 2175.6)(403.1677, 876.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 N5 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glucocheirolin -2.117","Annotations":"Glucocheirolin [ C11 H21 N O11 S3, overall=67.80, db=67.80, CAS ID=15592-36-6, KEGG ID=C08405, METLIN ID=66948 ]","CAS Number":"15592-36-6","ChEBI ID":"","Compound Name":"Glucocheirolin -2.117","Ionization mode":"-","Mass":"485.0345","Retention Time":"2.117","Score":"67.8","KEGG ID":"C08405","MS1 Composite Spectrum":"(484.0272, 2038.93)(485.0283, 779.15)(486.0233, 1300.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O11 S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glucoconringiin","Annotations":"Glucoconringiin [ C11 H21 N O10 S2, overall=47.16, db=47.16, CAS ID=28463-28-7, KEGG ID=C08408, METLIN ID=66951 ]","CAS Number":"28463-28-7","ChEBI ID":"","Compound Name":"Glucoconringiin","Ionization mode":"-","Mass":"391.0609","Retention Time":"2.677","Score":"47.16","KEGG ID":"C08408","MS1 Composite Spectrum":"(426.0305, 2024.49)(390.0526, 645.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H21 N O10 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gluconapoleiferin","Annotations":"Gluconapoleiferin [ C12 H21 N O10 S2, overall=43.18, db=43.18, CAS ID=19764-03-5, KEGG ID=C08416, METLIN ID=66957 ]","CAS Number":"19764-03-5","ChEBI ID":"","Compound Name":"Gluconapoleiferin","Ionization mode":"-","Mass":"463.0798","Retention Time":"2.939","Score":"43.18","KEGG ID":"C08416","MS1 Composite Spectrum":"(462.0726, 2385.53)(463.0861, 1241.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O10 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gluconapoleiferin -3.586","Annotations":"Gluconapoleiferin [ C12 H21 N O10 S2, overall=52.02, db=52.02, CAS ID=19764-03-5, KEGG ID=C08416, METLIN ID=66957 ]","CAS Number":"19764-03-5","ChEBI ID":"","Compound Name":"Gluconapoleiferin -3.586","Ionization mode":"-","Mass":"463.0802","Retention Time":"3.586","Score":"52.02","KEGG ID":"C08416","MS1 Composite Spectrum":"(462.0729, 1849.15)(463.0755, 889.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H21 N O10 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gluconolactone","Annotations":"Gluconolactone [ C6 H10 O6, overall=50.19, db=50.19, CAS ID=90-80-2, KEGG ID=C00198, METLIN ID=353, HMP ID=HMDB00150 ]","CAS Number":"90-80-2","ChEBI ID":"","Compound Name":"Gluconolactone","Ionization mode":"-","Mass":"224.0517","Retention Time":"2.324","Score":"50.19","KEGG ID":"C00198","MS1 Composite Spectrum":"(223.0444, 5030.22)(224.0487, 1375.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O6","Frequency":"1","HMP ID":"HMDB00150","LMP ID":""},{"Metabolite":"Glu-P-2","Annotations":"Glu-P-2 [ C10 H8 N4, overall=65.85, db=65.85, 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":"230.0796","Retention Time":"1.954","Score":"65.85","KEGG ID":"C19245","MS1 Composite Spectrum":"(229.0723, 4103.36)(230.0747, 983.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H8 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Gln Glu","Annotations":"Gly Gln Glu [ C12 H20 N4 O7, overall=36.97, db=36.97, METLIN ID=19420 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Gln Glu","Ionization mode":"-","Mass":"332.1321","Retention Time":"2.12","Score":"36.97","KEGG ID":"","MS1 Composite Spectrum":"(331.1248, 6352.07)(332.126, 1639.93)(333.113, 1066.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H20 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Gly Leu Leu","Annotations":"Gly Leu Leu [ C14 H27 N3 O4, overall=60.38, db=60.38, METLIN ID=17793 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Gly Leu Leu","Ionization mode":"-","Mass":"301.1999","Retention Time":"6.296","Score":"60.38","KEGG ID":"","MS1 Composite Spectrum":"(300.1926, 2237.49)(301.1954, 830.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H27 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Glycyl-L-leucine","Annotations":"Glycyl-L-leucine [ C8 H16 N2 O3, overall=82.93, db=82.93, 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":"188.116","Retention Time":"6.653","Score":"82.93","KEGG ID":"C02155","MS1 Composite Spectrum":"(187.1087, 9251.38)(188.112, 1241.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H16 N2 O3","Frequency":"1","HMP ID":"HMDB00759","LMP ID":""},{"Metabolite":"GPInsP2[4',5'](17:0/20:4(5Z,8Z,11Z,14Z))","Annotations":"GPInsP2[4',5'](17:0/20:4(5Z,8Z,11Z,14Z)) [ C46 H83 O19 P3, overall=55.70, db=55.70, Lipid ID=LMGP08010003, CAS ID=, METLIN ID=40897 ]","CAS Number":"","ChEBI ID":"","Compound Name":"GPInsP2[4',5'](17:0/20:4(5Z,8Z,11Z,14Z))","Ionization mode":"-","Mass":"1032.4707","Retention Time":"1.461","Score":"55.7","KEGG ID":"","MS1 Composite Spectrum":"(1031.4634, 3151.72)(1032.4677, 1586.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H83 O19 P3","Frequency":"1","HMP ID":"","LMP ID":"LMGP08010003"},{"Metabolite":"Gracillin","Annotations":"Gracillin [ C45 H72 O17, overall=80.52, db=80.52, CAS ID=19083-00-2, KEGG ID=C08901, METLIN ID=67256 ]","CAS Number":"19083-00-2","ChEBI ID":"","Compound Name":"Gracillin","Ionization mode":"-","Mass":"944.4981","Retention Time":"1.128","Score":"80.52","KEGG ID":"C08901","MS1 Composite Spectrum":"(943.4908, 4679.27)(944.4943, 2457.83)(945.4942, 1446.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H72 O17","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Granisetron metabolite 4","Annotations":"Granisetron metabolite 4 [ C17 H22 N4 O2, overall=76.67, db=76.67, CAS ID=, METLIN ID=3150 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Granisetron metabolite 4","Ionization mode":"-","Mass":"314.1758","Retention Time":"2.391","Score":"76.67","KEGG ID":"","MS1 Composite Spectrum":"(313.1686, 3243.84)(314.1694, 660.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H22 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Grayanotoxin I -1.328","Annotations":"Grayanotoxin I [ C22 H36 O7, overall=56.54, db=56.54, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ]","CAS Number":"9/6/4720","ChEBI ID":"","Compound Name":"Grayanotoxin I -1.328","Ionization mode":"-","Mass":"412.2432","Retention Time":"1.328","Score":"56.54","KEGG ID":"C09103","MS1 Composite Spectrum":"(411.2379, 1528.82)(471.2556, 1674.16)(472.2695, 564.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Guanosine diphosphate adenosine","Annotations":"Guanosine diphosphate adenosine [ C20 H26 N10 O14 P2, overall=44.41, db=44.41, CAS ID=65331-78-4, METLIN ID=58053, HMP ID=HMDB01501 ]","CAS Number":"65331-78-4","ChEBI ID":"","Compound Name":"Guanosine diphosphate adenosine","Ionization mode":"-","Mass":"752.136","Retention Time":"1.054","Score":"44.41","KEGG ID":"","MS1 Composite Spectrum":"(751.1287, 1507.61)(752.1211, 1313.36)(753.12, 913.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N10 O14 P2","Frequency":"1","HMP ID":"HMDB01501","LMP ID":""},{"Metabolite":"Haginin A -1.201","Annotations":"Haginin A [ C17 H16 O5, overall=47.44, db=47.44, Lipid ID=LMPK12080067, METLIN ID=48311 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Haginin A -1.201","Ionization mode":"-","Mass":"300.0994","Retention Time":"1.201","Score":"47.44","KEGG ID":"","MS1 Composite Spectrum":"(299.0915, 1029.01)(359.1134, 2996.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H16 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12080067"},{"Metabolite":"halazone","Annotations":"halazone [ C7 H5 Cl2 N O4 S, overall=51.23, db=51.23, CAS ID=80-13-7, METLIN ID=4061 ]","CAS Number":"80-13-7","ChEBI ID":"","Compound Name":"halazone","Ionization mode":"-","Mass":"314.9384","Retention Time":"6.722","Score":"51.23","KEGG ID":"","MS1 Composite Spectrum":"(313.9311, 1592.83)(314.9305, 574.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H5 Cl2 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hallactone A -1.263","Annotations":"Hallactone A [ C19 H22 O6, overall=75.65, db=75.65, CAS ID=41787-72-8, KEGG ID=C09104, METLIN ID=67430 ]","CAS Number":"41787-72-8","ChEBI ID":"","Compound Name":"Hallactone A -1.263","Ionization mode":"-","Mass":"346.1422","Retention Time":"1.263","Score":"75.65","KEGG ID":"C09104","MS1 Composite Spectrum":"(345.135, 3395.03)(346.1361, 849.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hematoporphyrin","Annotations":"Hematoporphyrin [ C34 H38 N4 O6, overall=67.26, db=67.26, CAS ID=14459-29-1, METLIN ID=5638, HMP ID=HMDB00668 ]","CAS Number":"14459-29-1","ChEBI ID":"","Compound Name":"Hematoporphyrin","Ionization mode":"-","Mass":"598.2792","Retention Time":"1.099","Score":"67.26","KEGG ID":"","MS1 Composite Spectrum":"(597.2719, 1867.19)(598.2749, 893.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H38 N4 O6","Frequency":"1","HMP ID":"HMDB00668","LMP ID":""},{"Metabolite":"Hemibrevetoxin B","Annotations":"Hemibrevetoxin B [ C28 H42 O7, overall=46.93, db=46.93, CAS ID=122271-91-4, KEGG ID=C20016, METLIN ID=73501 ]","CAS Number":"122271-91-4","ChEBI ID":"","Compound Name":"Hemibrevetoxin B","Ionization mode":"-","Mass":"490.2897","Retention Time":"1.406","Score":"46.93","KEGG ID":"C20016","MS1 Composite Spectrum":"(489.2824, 1514.19)(490.2892, 728.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H42 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hexanoylglycine","Annotations":"Hexanoylglycine [ C8 H15 N O3, overall=99.90, db=99.90, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ]","CAS Number":"24003-67-6","ChEBI ID":"","Compound Name":"Hexanoylglycine","Ionization mode":"-","Mass":"173.1052","Retention Time":"2.49","Score":"99.9","KEGG ID":"","MS1 Composite Spectrum":"(172.0978, 1887.43)(218.1034, 63154.89)(219.1068, 6661.67)(220.1089, 1022.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O3","Frequency":"1","HMP ID":"HMDB00701","LMP ID":""},{"Metabolite":"Hippuric acid","Annotations":"Hippuric acid [ C9 H9 N O3, overall=53.08, db=53.08, 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":"179.0582","Retention Time":"2.37","Score":"53.08","KEGG ID":"C01586","MS1 Composite Spectrum":"(178.0509, 3106.77)(179.0518, 863.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O3","Frequency":"1","HMP ID":"HMDB00714","LMP ID":""},{"Metabolite":"Hippurin-1 -1.72","Annotations":"Hippurin-1 [ C30 H48 O7, overall=66.81, db=66.81, Lipid ID=LMST01090003, METLIN ID=84246 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hippurin-1 -1.72","Ionization mode":"-","Mass":"520.3395","Retention Time":"1.72","Score":"66.81","KEGG ID":"","MS1 Composite Spectrum":"(519.3322, 2325.92)(520.3337, 929.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O7","Frequency":"1","HMP ID":"","LMP ID":"LMST01090003"},{"Metabolite":"His Pro","Annotations":"His Pro [ C11 H16 N4 O3, overall=69.10, db=69.10, METLIN ID=23935 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Pro","Ionization mode":"-","Mass":"312.1421","Retention Time":"6.214","Score":"69.1","KEGG ID":"","MS1 Composite Spectrum":"(311.1348, 3235.52)(312.1382, 760.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His Trp Thr","Annotations":"His Trp Thr [ C21 H26 N6 O5, overall=40.94, db=40.94, METLIN ID=22555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His Trp Thr","Ionization mode":"-","Mass":"502.2151","Retention Time":"2.94","Score":"40.94","KEGG ID":"","MS1 Composite Spectrum":"(501.2078, 2656.67)(502.207, 996.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"His-HoPhe-OH","Annotations":"His-HoPhe-OH [ C22 H22 N4 O6, overall=47.35, db=47.35, METLIN ID=65346 ]","CAS Number":"","ChEBI ID":"","Compound Name":"His-HoPhe-OH","Ionization mode":"-","Mass":"242.0789","Retention Time":"2.084","Score":"47.35","KEGG ID":"","MS1 Composite Spectrum":"(483.1518, 2133.38)(241.0697, 904.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H22 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"HMB-Val-Ser-Leu-VE","Annotations":"HMB-Val-Ser-Leu-VE [ C26 H39 N3 O7, overall=60.41, db=60.41, CAS ID=862891-04-1, METLIN ID=64627 ]","CAS Number":"862891-04-1","ChEBI ID":"","Compound Name":"HMB-Val-Ser-Leu-VE","Ionization mode":"-","Mass":"505.2789","Retention Time":"1.526","Score":"60.41","KEGG ID":"","MS1 Composite Spectrum":"(504.2716, 2180.68)(505.2752, 1157.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H39 N3 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Homocysteine-penicillamine disulfide","Annotations":"Homocysteine-penicillamine disulfide [ C9 H18 N2 O4 S2, overall=64.30, db=64.30, CAS ID=22801-31-6, METLIN ID=1733 ]","CAS Number":"22801-31-6","ChEBI ID":"","Compound Name":"Homocysteine-penicillamine disulfide","Ionization mode":"-","Mass":"328.076","Retention Time":"2.114","Score":"64.3","KEGG ID":"","MS1 Composite Spectrum":"(327.0687, 3847.0)(328.0746, 789.79)(329.066, 1505.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxytinidazole glucuronide -1.003","Annotations":"Hydroxytinidazole glucuronide [ C14 H21 N3 O11 S, overall=53.09, db=53.09, CAS ID=, METLIN ID=2859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxytinidazole glucuronide -1.003","Ionization mode":"-","Mass":"485.0936","Retention Time":"1.003","Score":"53.09","KEGG ID":"","MS1 Composite Spectrum":"(484.0863, 2229.31)(485.0889, 1349.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O11 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxytinidazole glucuronide -2.764","Annotations":"Hydroxytinidazole glucuronide [ C14 H21 N3 O11 S, overall=59.78, db=59.78, CAS ID=, METLIN ID=2859 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Hydroxytinidazole glucuronide -2.764","Ionization mode":"-","Mass":"499.1097","Retention Time":"2.764","Score":"59.78","KEGG ID":"","MS1 Composite Spectrum":"(498.1024, 2530.08)(499.1028, 901.54)(500.102, 1213.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H21 N3 O11 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Hydroxyvernolide","Annotations":"Hydroxyvernolide [ C19 H22 O8, overall=61.75, db=61.75, CAS ID=27470-84-4, KEGG ID=C09477, METLIN ID=67733 ]","CAS Number":"27470-84-4","ChEBI ID":"","Compound Name":"Hydroxyvernolide","Ionization mode":"-","Mass":"378.1307","Retention Time":"1.366","Score":"61.75","KEGG ID":"C09477","MS1 Composite Spectrum":"(377.1234, 3268.95)(378.126, 1141.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy-","Annotations":"Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- [ C25 H40 O11, overall=53.93, db=53.93, CAS ID=756791-18-1, METLIN ID=770 ]","CAS Number":"756791-18-1","ChEBI ID":"","Compound Name":"Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy-","Ionization mode":"-","Mass":"516.2555","Retention Time":"1.074","Score":"53.93","KEGG ID":"","MS1 Composite Spectrum":"(515.2482, 1692.05)(516.2506, 799.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H40 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Iduronic acid","Annotations":"Iduronic acid [ C6 H10 O7, overall=41.94, db=41.94, Lipid ID=LMFA01060199, CAS ID=3402-98-0, KEGG ID=C16245, METLIN ID=3331, HMP ID=HMDB02704 ]","CAS Number":"3402-98-0","ChEBI ID":"","Compound Name":"Iduronic acid","Ionization mode":"-","Mass":"194.0429","Retention Time":"6.064","Score":"41.94","KEGG ID":"C16245","MS1 Composite Spectrum":"(193.0356, 2430.6)(194.0437, 769.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H10 O7","Frequency":"1","HMP ID":"HMDB02704","LMP ID":"LMFA01060199"},{"Metabolite":"Ile Trp Met","Annotations":"Ile Trp Met [ C22 H32 N4 O4 S, overall=51.92, db=51.92, METLIN ID=21303 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ile Trp Met","Ionization mode":"-","Mass":"494.2198","Retention Time":"1.974","Score":"51.92","KEGG ID":"","MS1 Composite Spectrum":"(493.2125, 2671.95)(494.2124, 1294.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Imidazolone","Annotations":"Imidazolone [ C3 H4 N2 O, overall=63.95, db=63.95, KEGG ID=C06195, METLIN ID=7054, HMP ID=HMDB04363 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Imidazolone","Ionization mode":"-","Mass":"84.0328","Retention Time":"5.713","Score":"63.95","KEGG ID":"C06195","MS1 Composite Spectrum":"(83.0255, 4770.81)(84.0302, 508.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H4 N2 O","Frequency":"1","HMP ID":"HMDB04363","LMP ID":""},{"Metabolite":"Indole-3-carboxaldehyde -2.083","Annotations":"Indole-3-carboxaldehyde [ C9 H7 N O, overall=62.94, db=62.94, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ]","CAS Number":"487-89-8","ChEBI ID":"","Compound Name":"Indole-3-carboxaldehyde -2.083","Ionization mode":"-","Mass":"145.0527","Retention Time":"2.083","Score":"62.94","KEGG ID":"C08493","MS1 Composite Spectrum":"(144.0454, 4587.56)(145.0491, 1119.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inosine -2.816","Annotations":"Inosine [ C10 H12 N4 O5, overall=55.06, db=55.06, CAS ID=58-63-9, KEGG ID=C00294, METLIN ID=84, HMP ID=HMDB00195 ]","CAS Number":"58-63-9","ChEBI ID":"","Compound Name":"Inosine -2.816","Ionization mode":"-","Mass":"268.0812","Retention Time":"2.816","Score":"55.06","KEGG ID":"C00294","MS1 Composite Spectrum":"(267.0739, 2518.73)(268.0733, 691.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"1","HMP ID":"HMDB00195","LMP ID":""},{"Metabolite":"Inosine -3.05","Annotations":"Inosine [ C10 H12 N4 O5, overall=77.13, db=77.13, CAS ID=58-63-9, KEGG ID=C00294, METLIN ID=84, HMP ID=HMDB00195 ]","CAS Number":"58-63-9","ChEBI ID":"","Compound Name":"Inosine -3.05","Ionization mode":"-","Mass":"268.081","Retention Time":"3.05","Score":"77.13","KEGG ID":"C00294","MS1 Composite Spectrum":"(267.0738, 7611.53)(268.0795, 808.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O5","Frequency":"1","HMP ID":"HMDB00195","LMP ID":""},{"Metabolite":"Inosine-5'-carboxylate","Annotations":"Inosine-5'-carboxylate [ C11 H12 N4 O7, overall=33.89, db=33.89, KEGG ID=C03280, METLIN ID=65946 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Inosine-5'-carboxylate","Ionization mode":"-","Mass":"358.0754","Retention Time":"2.156","Score":"33.89","KEGG ID":"C03280","MS1 Composite Spectrum":"(357.0682, 1578.39)(358.0805, 731.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inulicin","Annotations":"Inulicin [ C17 H24 O5, overall=54.96, db=54.96, CAS ID=33627-41-7, KEGG ID=C09483, METLIN ID=67737 ]","CAS Number":"33627-41-7","ChEBI ID":"","Compound Name":"Inulicin","Ionization mode":"-","Mass":"308.1613","Retention Time":"1.476","Score":"54.96","KEGG ID":"C09483","MS1 Composite Spectrum":"(615.3151, 3507.39)(616.3181, 1381.23)(307.1547, 1055.19)(651.2919, 747.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside -1.138","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=70.83, db=70.83, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside -1.138","Ionization mode":"-","Mass":"572.174","Retention Time":"1.138","Score":"70.83","KEGG ID":"C09114","MS1 Composite Spectrum":"(571.1668, 3964.34)(572.1708, 1696.47)(573.1693, 1039.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Inumakilactone A glycoside -1.144","Annotations":"Inumakilactone A glycoside [ C24 H30 O13, overall=76.51, db=76.51, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ]","CAS Number":"37850-48-9","ChEBI ID":"","Compound Name":"Inumakilactone A glycoside -1.144","Ionization mode":"-","Mass":"526.1692","Retention Time":"1.144","Score":"76.51","KEGG ID":"C09114","MS1 Composite Spectrum":"(525.1654, 1652.47)(571.1669, 12117.6)(572.1724, 4542.23)(573.1693, 2270.02)(574.1718, 578.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H30 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ipecoside","Annotations":"Ipecoside [ C27 H35 N O12, overall=57.58, db=57.58, CAS ID=15401-60-2, KEGG ID=C09464, METLIN ID=67721 ]","CAS Number":"15401-60-2","ChEBI ID":"","Compound Name":"Ipecoside","Ionization mode":"-","Mass":"565.213","Retention Time":"1.507","Score":"57.58","KEGG ID":"C09464","MS1 Composite Spectrum":"(564.2057, 2387.49)(565.2085, 858.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H35 N O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Iprodione","Annotations":"Iprodione [ C13 H13 Cl2 N3 O3, overall=54.66, db=54.66, CAS ID=36734-19-7, KEGG ID=C11208, METLIN ID=68915 ]","CAS Number":"36734-19-7","ChEBI ID":"","Compound Name":"Iprodione","Ionization mode":"-","Mass":"329.0332","Retention Time":"1.271","Score":"54.66","KEGG ID":"C11208","MS1 Composite Spectrum":"(328.026, 2534.4)(329.027, 745.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H13 Cl2 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Iprovalicarb","Annotations":"Iprovalicarb [ C18 H28 N2 O3, overall=70.00, db=70.00, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ]","CAS Number":"140923-17-7","ChEBI ID":"","Compound Name":"Iprovalicarb","Ionization mode":"-","Mass":"366.2137","Retention Time":"1.341","Score":"70","KEGG ID":"C18866","MS1 Composite Spectrum":"(365.2064, 3704.57)(366.2095, 978.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Irinotecan","Annotations":"Irinotecan [ C33 H38 N4 O6, overall=73.46, db=73.46, CAS ID=97682-44-5, KEGG ID=C16641, METLIN ID=71278 ]","CAS Number":"97682-44-5","ChEBI ID":"","Compound Name":"Irinotecan","Ionization mode":"-","Mass":"586.2784","Retention Time":"2.426","Score":"73.46","KEGG ID":"C16641","MS1 Composite Spectrum":"(585.2711, 2567.19)(586.2741, 986.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isocaespitol -1.426","Annotations":"Isocaespitol [ C15 H25 Br2 Cl O2, overall=47.38, db=47.38, CAS ID=53915-39-2, KEGG ID=C17112, METLIN ID=71571 ]","CAS Number":"53915-39-2","ChEBI ID":"","Compound Name":"Isocaespitol -1.426","Ionization mode":"-","Mass":"237.9976","Retention Time":"1.426","Score":"47.38","KEGG ID":"C17112","MS1 Composite Spectrum":"(474.9895, 2311.67)(236.9876, 999.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H25 Br2 Cl O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isochorismate","Annotations":"Isochorismate [ C10 H10 O6, overall=56.10, db=56.10, CAS ID=22642-82-6, KEGG ID=C00885, METLIN ID=63845 ]","CAS Number":"22642-82-6","ChEBI ID":"","Compound Name":"Isochorismate","Ionization mode":"-","Mass":"226.0487","Retention Time":"1.107","Score":"56.1","KEGG ID":"C00885","MS1 Composite Spectrum":"(225.0414, 4956.99)(226.0387, 1158.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H10 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isoglabrachromene","Annotations":"Isoglabrachromene [ C22 H20 O6, overall=64.32, db=64.32, Lipid ID=LMPK12140561, METLIN ID=53038 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isoglabrachromene","Ionization mode":"-","Mass":"380.1285","Retention Time":"6.054","Score":"64.32","KEGG ID":"","MS1 Composite Spectrum":"(379.1212, 2827.54)(380.1191, 832.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H20 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12140561"},{"Metabolite":"Isoglycyrol","Annotations":"Isoglycyrol [ C21 H18 O6, overall=45.01, db=45.01, Lipid ID=LMPK12090045, METLIN ID=48359 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isoglycyrol","Ionization mode":"-","Mass":"183.0539","Retention Time":"2.456","Score":"45.01","KEGG ID":"","MS1 Composite Spectrum":"(365.1021, 1560.53)(182.0457, 1413.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12090045"},{"Metabolite":"Isopropenylacetic acid","Annotations":"Isopropenylacetic acid [ C5 H8 O2, overall=47.60, db=47.60, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Isopropenylacetic acid","Ionization mode":"-","Mass":"100.0524","Retention Time":"1.225","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(199.097, 833.6)(99.0451, 3776.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 O2","Frequency":"1","HMP ID":"","LMP ID":"LMFA01020110"},{"Metabolite":"Isoprothiolane","Annotations":"Isoprothiolane [ C12 H18 O4 S2, overall=37.96, db=37.96, CAS ID=50512-35-1, KEGG ID=C11111, METLIN ID=68852 ]","CAS Number":"50512-35-1","ChEBI ID":"","Compound Name":"Isoprothiolane","Ionization mode":"-","Mass":"290.066","Retention Time":"3.048","Score":"37.96","KEGG ID":"C11111","MS1 Composite Spectrum":"(289.0591, 1601.0)(335.0623, 821.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H18 O4 S2","Frequency":"1","HMP ID":"","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 H17 N3 O5, overall=59.95, db=59.95, CAS ID=116169-20-1, METLIN ID=876 ]","CAS Number":"116169-20-1","ChEBI ID":"","Compound Name":"Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.)","Ionization mode":"-","Mass":"415.1384","Retention Time":"2.068","Score":"59.95","KEGG ID":"","MS1 Composite Spectrum":"(414.1311, 2092.64)(415.1332, 928.47)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H17 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) -2.008","Annotations":"Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) [ C18 H19 N3 O5, overall=54.54, db=54.54, 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.) -2.008","Ionization mode":"-","Mass":"403.1344","Retention Time":"2.008","Score":"54.54","KEGG ID":"","MS1 Composite Spectrum":"(402.1271, 2003.44)(403.1419, 737.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H19 N3 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"JWH 200","Annotations":"JWH 200 [ C25 H24 N2 O2, overall=26.13, db=26.13, CAS ID=103610-04-4, METLIN ID=45478 ]","CAS Number":"103610-04-4","ChEBI ID":"","Compound Name":"JWH 200","Ionization mode":"-","Mass":"384.1873","Retention Time":"1.109","Score":"26.13","KEGG ID":"","MS1 Composite Spectrum":"(383.18, 2410.0)(384.1735, 872.86)(385.17, 1687.73)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H24 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kalbreclasine -1.498","Annotations":"Kalbreclasine [ C20 H23 N O12, overall=52.12, db=52.12, CAS ID=98900-01-7, KEGG ID=C08529, METLIN ID=67046 ]","CAS Number":"98900-01-7","ChEBI ID":"","Compound Name":"Kalbreclasine -1.498","Ionization mode":"-","Mass":"529.141","Retention Time":"1.498","Score":"52.12","KEGG ID":"C08529","MS1 Composite Spectrum":"(528.1337, 1501.67)(529.1378, 739.11)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H23 N O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"KAPA","Annotations":"KAPA [ C9 H17 N O3, overall=68.27, db=68.27, CAS ID=4707-58-8, KEGG ID=C01092, METLIN ID=3322 ]","CAS Number":"4707-58-8","ChEBI ID":"","Compound Name":"KAPA","Ionization mode":"-","Mass":"233.1265","Retention Time":"2.211","Score":"68.27","KEGG ID":"C01092","MS1 Composite Spectrum":"(232.1192, 3890.12)(233.1234, 822.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Karanjachromene","Annotations":"Karanjachromene [ C21 H18 O4, overall=75.42, db=75.42, Lipid ID=LMPK12111544, METLIN ID=49965 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Karanjachromene","Ionization mode":"-","Mass":"334.1212","Retention Time":"2.392","Score":"75.42","KEGG ID":"","MS1 Composite Spectrum":"(333.1139, 4014.85)(334.1166, 1184.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H18 O4","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111544"},{"Metabolite":"Kreysigine","Annotations":"Kreysigine [ C22 H27 N O5, overall=71.37, db=71.37, CAS ID=, KEGG ID=C16714, METLIN ID=64402 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kreysigine","Ionization mode":"-","Mass":"445.2091","Retention Time":"0.761","Score":"71.37","KEGG ID":"C16714","MS1 Composite Spectrum":"(444.2018, 2667.98)(445.2063, 902.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Kurilensoside J -2.531","Annotations":"Kurilensoside J [ C37 H64 O14, overall=75.84, db=75.84, Lipid ID=LMST05050020, METLIN ID=84940 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Kurilensoside J -2.531","Ionization mode":"-","Mass":"792.447","Retention Time":"2.531","Score":"75.84","KEGG ID":"","MS1 Composite Spectrum":"(791.4398, 5027.01)(792.444, 2274.98)(793.4431, 949.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H64 O14","Frequency":"1","HMP ID":"","LMP ID":"LMST05050020"},{"Metabolite":"L-365260 -1.024","Annotations":"L-365260 [ C24 H22 N4 O2, overall=73.52, db=73.52, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ]","CAS Number":"118101-09-0","ChEBI ID":"","Compound Name":"L-365260 -1.024","Ionization mode":"-","Mass":"398.1755","Retention Time":"1.024","Score":"73.52","KEGG ID":"C15026","MS1 Composite Spectrum":"(397.1683, 3141.65)(398.1706, 1051.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"1","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=47.54, db=47.54, 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":"225.1001","Retention Time":"1.336","Score":"47.54","KEGG ID":"","MS1 Composite Spectrum":"(509.2153, 1198.16)(224.0927, 5509.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H15 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Alanine, N-propyl-","Annotations":"L-Alanine, N-propyl- [ C6 H13 N O2, overall=57.69, db=57.69, CAS ID=13013-28-0, METLIN ID=2074 ]","CAS Number":"13013-28-0","ChEBI ID":"","Compound Name":"L-Alanine, N-propyl-","Ionization mode":"-","Mass":"131.0943","Retention Time":"5.972","Score":"57.69","KEGG ID":"","MS1 Composite Spectrum":"(130.087, 4584.36)(131.0921, 920.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-alpha-glutamyl-L-hydroxyproline -6.05","Annotations":"L-alpha-glutamyl-L-hydroxyproline [ C10 H16 N2 O6, overall=36.35, db=36.35, METLIN ID=62010, HMP ID=HMDB11161 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-alpha-glutamyl-L-hydroxyproline -6.05","Ionization mode":"-","Mass":"260.0991","Retention Time":"6.05","Score":"36.35","KEGG ID":"","MS1 Composite Spectrum":"(519.1926, 1609.48)(259.09, 746.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N2 O6","Frequency":"1","HMP ID":"HMDB11161","LMP ID":""},{"Metabolite":"Lamioside -0.912","Annotations":"Lamioside [ C18 H28 O11, overall=66.87, db=66.87, KEGG ID=C11645, METLIN ID=41163 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lamioside -0.912","Ionization mode":"-","Mass":"480.1843","Retention Time":"0.912","Score":"66.87","KEGG ID":"C11645","MS1 Composite Spectrum":"(479.177, 3952.66)(480.1798, 1218.67)(481.1738, 682.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H28 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin A -1.71","Annotations":"Lanceotoxin A [ C32 H44 O12, overall=61.38, db=61.38, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ]","CAS Number":"93771-82-5","ChEBI ID":"","Compound Name":"Lanceotoxin A -1.71","Ionization mode":"-","Mass":"620.2845","Retention Time":"1.71","Score":"61.38","KEGG ID":"C08872","MS1 Composite Spectrum":"(655.2549, 1336.97)(656.256, 805.28)(657.2616, 1128.33)(619.2766, 2991.69)(620.2797, 2205.89)(621.2894, 918.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lanceotoxin B -2.924","Annotations":"Lanceotoxin B [ C32 H44 O11, overall=42.40, db=42.40, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ]","CAS Number":"93802-98-3","ChEBI ID":"","Compound Name":"Lanceotoxin B -2.924","Ionization mode":"-","Mass":"604.2904","Retention Time":"2.924","Score":"42.4","KEGG ID":"C08873","MS1 Composite Spectrum":"(603.2834, 1004.79)(604.283, 812.27)(663.3044, 766.48)(649.2884, 1414.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H44 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lankacidin C","Annotations":"Lankacidin C [ C25 H33 N O7, overall=60.37, db=60.37, KEGG ID=C15758, METLIN ID=71089 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lankacidin C","Ionization mode":"-","Mass":"519.2501","Retention Time":"2.526","Score":"60.37","KEGG ID":"C15758","MS1 Composite Spectrum":"(518.2428, 5106.97)(519.2453, 1313.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H33 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Laurencione diacetate -1.407","Annotations":"Laurencione diacetate [ C9 H12 O5, overall=44.56, db=44.56, METLIN ID=65391 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Laurencione diacetate -1.407","Ionization mode":"-","Mass":"200.0694","Retention Time":"1.407","Score":"44.56","KEGG ID":"","MS1 Composite Spectrum":"(199.062, 2200.08)(435.1116, 551.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lauryl hydrogen sulfate -1.11","Annotations":"Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=66.13, db=66.13, 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 -1.11","Ionization mode":"-","Mass":"266.1546","Retention Time":"1.11","Score":"66.13","KEGG ID":"C11166","MS1 Composite Spectrum":"(265.1473, 2833.72)(266.1502, 589.33)(267.1541, 570.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O4 S","Frequency":"1","HMP ID":"HMDB05004","LMP ID":""},{"Metabolite":"Lauryl hydrogen sulfate -2.102","Annotations":"Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=57.51, db=57.51, 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 -2.102","Ionization mode":"-","Mass":"266.1553","Retention Time":"2.102","Score":"57.51","KEGG ID":"C11166","MS1 Composite Spectrum":"(265.148, 2503.97)(266.15, 934.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H26 O4 S","Frequency":"1","HMP ID":"HMDB05004","LMP ID":""},{"Metabolite":"L-beta-aspartyl-L-alanine -2.31","Annotations":"L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=95.63, db=95.63, METLIN ID=62011, HMP ID=HMDB11162 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-beta-aspartyl-L-alanine -2.31","Ionization mode":"-","Mass":"204.0749","Retention Time":"2.31","Score":"95.63","KEGG ID":"","MS1 Composite Spectrum":"(239.0446, 6635.35)(240.0516, 1401.3)(241.0423, 3085.91)(203.0676, 30399.01)(204.0709, 3165.35)(205.0709, 1263.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 N2 O5","Frequency":"1","HMP ID":"HMDB11162","LMP ID":""},{"Metabolite":"Leucyl-leucine -5.76","Annotations":"Leucyl-leucine [ C12 H24 N2 O3, overall=68.35, db=68.35, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ]","CAS Number":"2883-36-5","ChEBI ID":"","Compound Name":"Leucyl-leucine -5.76","Ionization mode":"-","Mass":"244.1792","Retention Time":"5.76","Score":"68.35","KEGG ID":"C11332","MS1 Composite Spectrum":"(243.172, 3696.4)(244.1756, 884.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H24 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Leukotriene F4 -1.583","Annotations":"Leukotriene F4 [ C28 H44 N2 O8 S, overall=54.65, db=54.65, 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 -1.583","Ionization mode":"-","Mass":"568.2796","Retention Time":"1.583","Score":"54.65","KEGG ID":"C06462","MS1 Composite Spectrum":"(567.2724, 2464.01)(568.2786, 1100.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H44 N2 O8 S","Frequency":"1","HMP ID":"HMDB06465","LMP ID":"LMFA03020009"},{"Metabolite":"Leu-Phe-OH","Annotations":"Leu-Phe-OH [ C20 H22 N2 O6, overall=57.94, db=57.94, METLIN ID=65005 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Leu-Phe-OH","Ionization mode":"-","Mass":"386.1473","Retention Time":"2.443","Score":"57.94","KEGG ID":"","MS1 Composite Spectrum":"(385.1401, 2149.78)(386.1427, 1614.69)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H22 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Levoamine (Chloramphenicol D base)","Annotations":"Levoamine (Chloramphenicol D base) [ C9 H12 N2 O4, overall=59.95, db=59.95, CAS ID=716-61-0, METLIN ID=639 ]","CAS Number":"716-61-0","ChEBI ID":"","Compound Name":"Levoamine (Chloramphenicol D base)","Ionization mode":"-","Mass":"212.0803","Retention Time":"1.989","Score":"59.95","KEGG ID":"","MS1 Composite Spectrum":"(211.073, 3683.27)(212.0749, 968.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H12 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Homocysteine sulfonic acid","Annotations":"L-Homocysteine sulfonic acid [ C3 H9 N O3 S2, overall=46.91, db=46.91, CAS ID=59729-28-1, METLIN ID=6566, HMP ID=HMDB02238 ]","CAS Number":"59729-28-1","ChEBI ID":"","Compound Name":"L-Homocysteine sulfonic acid","Ionization mode":"-","Mass":"231.0225","Retention Time":"2.219","Score":"46.91","KEGG ID":"","MS1 Composite Spectrum":"(230.0166, 1434.28)(276.0195, 1204.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H9 N O3 S2","Frequency":"1","HMP ID":"HMDB02238","LMP ID":""},{"Metabolite":"L-Homotyrosine","Annotations":"L-Homotyrosine [ C10 H13 N O3, overall=63.20, db=63.20, KEGG ID=C18622, METLIN ID=72416 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Homotyrosine","Ionization mode":"-","Mass":"195.0898","Retention Time":"1.432","Score":"63.2","KEGG ID":"C18622","MS1 Composite Spectrum":"(194.0826, 3950.16)(195.0833, 836.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Iditol","Annotations":"L-Iditol [ C6 H14 O6, overall=31.01, db=31.01, CAS ID=488-45-9, KEGG ID=C01507, METLIN ID=62390, HMP ID=HMDB11632 ]","CAS Number":"488-45-9","ChEBI ID":"","Compound Name":"L-Iditol","Ionization mode":"-","Mass":"182.0781","Retention Time":"6.053","Score":"31.01","KEGG ID":"C01507","MS1 Composite Spectrum":"(181.0709, 988.74)(399.1255, 1766.86)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H14 O6","Frequency":"1","HMP ID":"HMDB11632","LMP ID":""},{"Metabolite":"Linalyl diphosphate","Annotations":"Linalyl diphosphate [ C10 H20 O7 P2, overall=54.62, db=54.62, KEGG ID=C05308, METLIN ID=66303 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Linalyl diphosphate","Ionization mode":"-","Mass":"374.0896","Retention Time":"0.708","Score":"54.62","KEGG ID":"C05308","MS1 Composite Spectrum":"(373.0823, 2135.08)(374.0877, 975.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 O7 P2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Linderalactone","Annotations":"Linderalactone [ C15 H16 O3, overall=45.42, db=45.42, CAS ID=728-61-0, KEGG ID=C17425, METLIN ID=71681 ]","CAS Number":"728-61-0","ChEBI ID":"","Compound Name":"Linderalactone","Ionization mode":"-","Mass":"244.1105","Retention Time":"2.488","Score":"45.42","KEGG ID":"C17425","MS1 Composite Spectrum":"(279.0791, 673.49)(243.1034, 1834.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H16 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lipoxin C4","Annotations":"Lipoxin C4 [ C30 H47 N3 O10 S, overall=47.58, db=47.58, Lipid ID=LMFA03040004, METLIN ID=45970 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lipoxin C4","Ionization mode":"-","Mass":"641.2965","Retention Time":"2.433","Score":"47.58","KEGG ID":"","MS1 Composite Spectrum":"(640.2893, 1552.15)(641.2845, 923.51)(642.297, 772.65)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H47 N3 O10 S","Frequency":"1","HMP ID":"","LMP ID":"LMFA03040004"},{"Metabolite":"Lipoxin E4 -2.373","Annotations":"Lipoxin E4 [ C23 H37 N O6 S, overall=41.63, db=41.63, Lipid ID=LMFA03040006, METLIN ID=45972 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lipoxin E4 -2.373","Ionization mode":"-","Mass":"515.2551","Retention Time":"2.373","Score":"41.63","KEGG ID":"","MS1 Composite Spectrum":"(514.2478, 2533.92)(515.2577, 843.95)(516.2562, 915.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H37 N O6 S","Frequency":"1","HMP ID":"","LMP ID":"LMFA03040006"},{"Metabolite":"lithocholic acid sulfate -1.176","Annotations":"lithocholic acid sulfate [ C24 H40 O6 S, overall=57.58, db=57.58, 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 -1.176","Ionization mode":"-","Mass":"516.2765","Retention Time":"1.176","Score":"57.58","KEGG ID":"","MS1 Composite Spectrum":"(515.2692, 1842.21)(516.2706, 922.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O6 S","Frequency":"1","HMP ID":"HMDB00907","LMP ID":"LMST05020015"},{"Metabolite":"L-Lyxonate","Annotations":"L-Lyxonate [ C5 H10 O6, overall=37.95, db=37.95, CAS ID=, KEGG ID=C05412, METLIN ID=63153 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Lyxonate","Ionization mode":"-","Mass":"166.0464","Retention Time":"1.104","Score":"37.95","KEGG ID":"C05412","MS1 Composite Spectrum":"(165.0391, 3825.94)(166.0497, 822.48)(167.0361, 1091.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H10 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Olivosyl-oleandolide -1.337","Annotations":"L-Olivosyl-oleandolide [ C26 H44 O10, overall=47.22, db=47.22, Lipid ID=LMPK04000032, KEGG ID=C11991, METLIN ID=40996 ]","CAS Number":"","ChEBI ID":"","Compound Name":"L-Olivosyl-oleandolide -1.337","Ionization mode":"-","Mass":"516.2941","Retention Time":"1.337","Score":"47.22","KEGG ID":"C11991","MS1 Composite Spectrum":"(515.2869, 1172.26)(561.2921, 1410.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H44 O10","Frequency":"1","HMP ID":"","LMP ID":"LMPK04000032"},{"Metabolite":"Luliconazole","Annotations":"Luliconazole [ C14 H9 Cl2 N3 S2, overall=53.12, db=53.12, CAS ID=187164-19-8, KEGG ID=C13478, METLIN ID=69580 ]","CAS Number":"187164-19-8","ChEBI ID":"","Compound Name":"Luliconazole","Ionization mode":"-","Mass":"352.963","Retention Time":"1.576","Score":"53.12","KEGG ID":"C13478","MS1 Composite Spectrum":"(351.9557, 2001.99)(352.9567, 573.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H9 Cl2 N3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"L-Urobilin -1.569","Annotations":"L-Urobilin [ C33 H46 N4 O6, overall=70.30, db=70.30, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=63921 ]","CAS Number":"34217-90-8","ChEBI ID":"","Compound Name":"L-Urobilin -1.569","Ionization mode":"-","Mass":"594.3411","Retention Time":"1.569","Score":"70.3","KEGG ID":"C05793","MS1 Composite Spectrum":"(593.3338, 2513.93)(594.3377, 1082.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H46 N4 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Luteolin 5,3'-dimethyl ether -2.235","Annotations":"Luteolin 5,3'-dimethyl ether [ C17 H14 O6, overall=40.25, db=40.25, Lipid ID=LMPK12110967, METLIN ID=49395 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Luteolin 5,3'-dimethyl ether -2.235","Ionization mode":"-","Mass":"314.0768","Retention Time":"2.235","Score":"40.25","KEGG ID":"","MS1 Composite Spectrum":"(313.0677, 1194.09)(359.0757, 2305.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H14 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110967"},{"Metabolite":"LY364947","Annotations":"LY364947 [ C17 H12 N4, overall=46.26, db=46.26, CAS ID=396129-53-6, METLIN ID=45543 ]","CAS Number":"396129-53-6","ChEBI ID":"","Compound Name":"LY364947","Ionization mode":"-","Mass":"272.1052","Retention Time":"1.248","Score":"46.26","KEGG ID":"","MS1 Composite Spectrum":"(271.0975, 1421.62)(317.1038, 1910.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Lys Thr His","Annotations":"Lys Thr His [ C16 H28 N6 O5, overall=61.21, db=61.21, METLIN ID=15952 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Lys Thr His","Ionization mode":"-","Mass":"384.2131","Retention Time":"2.912","Score":"61.21","KEGG ID":"","MS1 Composite Spectrum":"(383.2059, 1946.59)(384.208, 693.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H28 N6 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Machaerol C","Annotations":"Machaerol C [ C18 H20 O7, overall=54.35, db=54.35, Lipid ID=LMPK12080043, METLIN ID=48287 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Machaerol C","Ionization mode":"-","Mass":"348.1203","Retention Time":"1.342","Score":"54.35","KEGG ID":"","MS1 Composite Spectrum":"(347.113, 2570.27)(348.115, 1189.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12080043"},{"Metabolite":"Madecassic Acid","Annotations":"Madecassic Acid [ C30 H48 O6, overall=52.15, db=52.15, CAS ID=18449-41-7, METLIN ID=43874 ]","CAS Number":"18449-41-7","ChEBI ID":"","Compound Name":"Madecassic Acid","Ionization mode":"-","Mass":"564.3636","Retention Time":"1.38","Score":"52.15","KEGG ID":"","MS1 Composite Spectrum":"(563.3564, 1070.79)(564.3629, 933.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H48 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mahuannin D","Annotations":"Mahuannin D [ C30 H24 O9, overall=48.06, db=48.06, Lipid ID=LMPK12030014, KEGG ID=C10234, METLIN ID=47512 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mahuannin D","Ionization mode":"-","Mass":"528.1453","Retention Time":"0.947","Score":"48.06","KEGG ID":"C10234","MS1 Composite Spectrum":"(527.1381, 2309.0)(528.1402, 1124.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H24 O9","Frequency":"1","HMP ID":"","LMP ID":"LMPK12030014"},{"Metabolite":"Malvidin 3-caffeylrutinoside-5-glucoside","Annotations":"Malvidin 3-caffeylrutinoside-5-glucoside [ C44 H51 O24, overall=60.89, db=60.89, Lipid ID=LMPK12010394, METLIN ID=47161 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Malvidin 3-caffeylrutinoside-5-glucoside","Ionization mode":"-","Mass":"918.2804","Retention Time":"6.562","Score":"60.89","KEGG ID":"","MS1 Composite Spectrum":"(917.2732, 1490.97)(918.2765, 696.38)(963.2785, 1562.91)(964.2797, 608.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C44 H51 O24","Frequency":"1","HMP ID":"","LMP ID":"LMPK12010394"},{"Metabolite":"m-Aminophenol","Annotations":"m-Aminophenol [ C6 H7 N O, overall=67.26, db=67.26, 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":"109.053","Retention Time":"0.918","Score":"67.26","KEGG ID":"C05058","MS1 Composite Spectrum":"(108.0457, 9700.86)(109.0467, 1400.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"m-Aminophenol -3.897","Annotations":"m-Aminophenol [ C6 H7 N O, overall=40.07, db=40.07, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ]","CAS Number":"591-27-5","ChEBI ID":"","Compound Name":"m-Aminophenol -3.897","Ionization mode":"-","Mass":"109.0528","Retention Time":"3.897","Score":"40.07","KEGG ID":"C05058","MS1 Composite Spectrum":"(108.0455, 3552.18)(109.043, 1072.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H7 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Maximaisoflavone H","Annotations":"Maximaisoflavone H [ C17 H12 O5, overall=43.48, db=43.48, Lipid ID=LMPK12050136, METLIN ID=47650 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Maximaisoflavone H","Ionization mode":"-","Mass":"148.0355","Retention Time":"6.059","Score":"43.48","KEGG ID":"","MS1 Composite Spectrum":"(295.0623, 2228.44)(147.0298, 1248.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H12 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12050136"},{"Metabolite":"Mayolene-18","Annotations":"Mayolene-18 [ C36 H64 O4, overall=58.53, db=58.53, Lipid ID=LMFA07010014, METLIN ID=46548 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Mayolene-18","Ionization mode":"-","Mass":"560.4791","Retention Time":"1.082","Score":"58.53","KEGG ID":"","MS1 Composite Spectrum":"(559.4718, 2375.86)(560.4763, 1125.82)(561.4868, 1504.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C36 H64 O4","Frequency":"1","HMP ID":"","LMP ID":"LMFA07010014"},{"Metabolite":"MeIQ","Annotations":"MeIQ [ C12 H12 N4, overall=33.14, db=33.14, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ]","CAS Number":"77094-11-2","ChEBI ID":"","Compound Name":"MeIQ","Ionization mode":"-","Mass":"212.1045","Retention Time":"1.198","Score":"33.14","KEGG ID":"C19254","MS1 Composite Spectrum":"(483.2233, 698.74)(211.097, 1791.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 N4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Melampodin A -1.45","Annotations":"Melampodin A [ C21 H24 O9, overall=44.90, db=44.90, CAS ID=35852-26-7, KEGG ID=C09500, METLIN ID=67753 ]","CAS Number":"35852-26-7","ChEBI ID":"","Compound Name":"Melampodin A -1.45","Ionization mode":"-","Mass":"420.142","Retention Time":"1.45","Score":"44.9","KEGG ID":"C09500","MS1 Composite Spectrum":"(455.1141, 749.63)(419.1337, 2764.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Melezitose -6.32","Annotations":"Melezitose [ C18 H32 O16, overall=47.62, db=47.62, CAS ID=597-12-6, KEGG ID=C08243, METLIN ID=43984 ]","CAS Number":"597-12-6","ChEBI ID":"","Compound Name":"Melezitose -6.32","Ionization mode":"-","Mass":"504.169","Retention Time":"6.32","Score":"47.62","KEGG ID":"C08243","MS1 Composite Spectrum":"(539.1393, 1181.93)(503.1607, 913.32)(549.1672, 1277.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H32 O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Cys Asn","Annotations":"Met Cys Asn [ C12 H22 N4 O5 S2, overall=52.30, db=52.30, METLIN ID=15764 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Cys Asn","Ionization mode":"-","Mass":"412.1104","Retention Time":"1.389","Score":"52.3","KEGG ID":"","MS1 Composite Spectrum":"(411.1032, 1798.19)(412.103, 1077.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H22 N4 O5 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met His Met -5.555","Annotations":"Met His Met [ C16 H27 N5 O4 S2, overall=52.95, db=52.95, METLIN ID=21688 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met His Met -5.555","Ionization mode":"-","Mass":"463.1534","Retention Time":"5.555","Score":"52.95","KEGG ID":"","MS1 Composite Spectrum":"(462.1462, 3132.02)(463.1493, 683.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H27 N5 O4 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met Ser Met","Annotations":"Met Ser Met [ C13 H25 N3 O5 S2, overall=42.61, db=42.61, METLIN ID=16820 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met Ser Met","Ionization mode":"-","Mass":"367.1239","Retention Time":"6.061","Score":"42.61","KEGG ID":"","MS1 Composite Spectrum":"(733.2412, 1149.11)(366.1161, 797.15)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H25 N3 O5 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metalaxyl-M -0.98","Annotations":"Metalaxyl-M [ C15 H21 N O4, overall=47.26, db=47.26, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ]","CAS Number":"70630-17-0","ChEBI ID":"","Compound Name":"Metalaxyl-M -0.98","Ionization mode":"-","Mass":"279.1467","Retention Time":"0.98","Score":"47.26","KEGG ID":"C18626","MS1 Composite Spectrum":"(278.1393, 852.26)(338.1606, 3675.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H21 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Metazachlor","Annotations":"Metazachlor [ C14 H16 Cl N3 O, overall=27.71, db=27.71, CAS ID=67129-08-2, KEGG ID=C10948, METLIN ID=68713 ]","CAS Number":"67129-08-2","ChEBI ID":"","Compound Name":"Metazachlor","Ionization mode":"-","Mass":"277.0954","Retention Time":"2.187","Score":"27.71","KEGG ID":"C10948","MS1 Composite Spectrum":"(312.0637, 587.44)(276.0883, 2012.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H16 Cl N3 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methazolamide","Annotations":"Methazolamide [ C5 H8 N4 O3 S2, overall=59.73, db=59.73, CAS ID=554-57-4, KEGG ID=C07764, METLIN ID=43249 ]","CAS Number":"554-57-4","ChEBI ID":"","Compound Name":"Methazolamide","Ionization mode":"-","Mass":"236.0051","Retention Time":"2.18","Score":"59.73","KEGG ID":"C07764","MS1 Composite Spectrum":"(234.9978, 1298.84)(235.992, 338.87)(236.995, 1167.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H8 N4 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methdilazine","Annotations":"Methdilazine [ C18 H20 N2 S, overall=50.02, db=50.02, CAS ID=, KEGG ID=C07175, METLIN ID=43285 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methdilazine","Ionization mode":"-","Mass":"356.1529","Retention Time":"1.188","Score":"50.02","KEGG ID":"C07175","MS1 Composite Spectrum":"(355.1456, 1812.69)(356.1566, 1081.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H20 N2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate","Annotations":"Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate [ C16 H20 N2 O3, overall=69.58, db=69.58, KEGG ID=C11495, METLIN ID=69070 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate","Ionization mode":"-","Mass":"334.1518","Retention Time":"2.421","Score":"69.58","KEGG ID":"C11495","MS1 Composite Spectrum":"(333.1446, 2601.03)(334.1485, 737.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H20 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.96","Annotations":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate [ C22 H36 O6, overall=68.81, db=68.81, Lipid ID=LMFA01040054, METLIN ID=74479 ]","CAS Number":"","ChEBI ID":"","Compound Name":"methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.96","Ionization mode":"-","Mass":"442.2589","Retention Time":"0.96","Score":"68.81","KEGG ID":"","MS1 Composite Spectrum":"(441.2517, 3472.3)(442.2554, 798.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H36 O6","Frequency":"1","HMP ID":"","LMP ID":"LMFA01040054"},{"Metabolite":"Methyl acetate -1.895","Annotations":"Methyl acetate [ C3 H6 O2, overall=47.62, db=47.62, CAS ID=79-20-9, KEGG ID=C17530, METLIN ID=71762 ]","CAS Number":"79-20-9","ChEBI ID":"","Compound Name":"Methyl acetate -1.895","Ionization mode":"-","Mass":"74.0368","Retention Time":"1.895","Score":"47.62","KEGG ID":"C17530","MS1 Composite Spectrum":"(147.0663, 1828.45)(73.0295, 2282.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"C3 H6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Met-Ile-OH","Annotations":"Met-Ile-OH [ C16 H22 N2 O6 S, overall=49.31, db=49.31, METLIN ID=65253 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Met-Ile-OH","Ionization mode":"-","Mass":"370.1172","Retention Time":"3.521","Score":"49.31","KEGG ID":"","MS1 Composite Spectrum":"(369.1099, 2191.14)(370.115, 630.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H22 N2 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MG(0:0/20:3(8Z,11Z,14Z)/0:0) -1.17","Annotations":"MG(0:0/20:3(8Z,11Z,14Z)/0:0) [ C23 H40 O4, overall=79.00, db=79.00, METLIN ID=62331, HMP ID=HMDB11547 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(0:0/20:3(8Z,11Z,14Z)/0:0) -1.17","Ionization mode":"-","Mass":"426.2974","Retention Time":"1.17","Score":"79","KEGG ID":"","MS1 Composite Spectrum":"(425.2901, 3611.57)(426.295, 996.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H40 O4","Frequency":"1","HMP ID":"HMDB11547","LMP ID":""},{"Metabolite":"MG(16:0/0:0/0:0)[rac]","Annotations":"MG(16:0/0:0/0:0)[rac] [ C19 H38 O4, overall=47.07, db=47.07, Lipid ID=LMGL01010001, METLIN ID=75555 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:0/0:0/0:0)[rac]","Ionization mode":"-","Mass":"188.1412","Retention Time":"1.122","Score":"47.07","KEGG ID":"","MS1 Composite Spectrum":"(375.2748, 2767.25)(187.1343, 883.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H38 O4","Frequency":"1","HMP ID":"","LMP ID":"LMGL01010001"},{"Metabolite":"MG(16:1(9Z)/0:0/0:0)","Annotations":"MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=82.72, db=82.72, METLIN ID=62347, HMP ID=HMDB11565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MG(16:1(9Z)/0:0/0:0)","Ionization mode":"-","Mass":"374.2665","Retention Time":"1.478","Score":"82.72","KEGG ID":"","MS1 Composite Spectrum":"(373.2592, 2425.35)(374.2629, 577.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H36 O4","Frequency":"1","HMP ID":"HMDB11565","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=62.21, db=62.21, 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":"548.2383","Retention Time":"1.338","Score":"62.21","KEGG ID":"","MS1 Composite Spectrum":"(547.231, 4429.21)(548.2341, 1280.59)(549.2255, 1340.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 F6 O2","Frequency":"1","HMP ID":"","LMP ID":"LMST03020077"},{"Metabolite":"MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4","Annotations":"MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4 [ C20 H18 O3, overall=42.77, db=42.77, CAS ID=86941-58-4, KEGG ID=C19559, METLIN ID=73229 ]","CAS Number":"86941-58-4","ChEBI ID":"","Compound Name":"MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4","Ionization mode":"-","Mass":"306.1247","Retention Time":"1.099","Score":"42.77","KEGG ID":"C19559","MS1 Composite Spectrum":"(671.2641, 1134.21)(672.2626, 755.11)(673.2648, 770.79)(305.1171, 2738.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H18 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn","Annotations":"MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn [ C46 H76 O17, overall=48.74, db=48.74, Lipid ID=LMST01070008, METLIN ID=84159 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn","Ionization mode":"-","Mass":"946.5198","Retention Time":"2.35","Score":"48.74","KEGG ID":"","MS1 Composite Spectrum":"(945.5126, 1356.88)(946.5062, 1343.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H76 O17","Frequency":"1","HMP ID":"","LMP ID":"LMST01070008"},{"Metabolite":"Millettin","Annotations":"Millettin [ C25 H22 O6, overall=70.66, db=70.66, Lipid ID=LMPK12160010, METLIN ID=53189 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Millettin","Ionization mode":"-","Mass":"418.1399","Retention Time":"1.078","Score":"70.66","KEGG ID":"","MS1 Composite Spectrum":"(417.1327, 2338.54)(418.1369, 765.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H22 O6","Frequency":"1","HMP ID":"","LMP ID":"LMPK12160010"},{"Metabolite":"Mirasan -1.356","Annotations":"Mirasan [ C13 H21 Cl N2, overall=35.50, db=35.50, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ]","CAS Number":"2519-75-7","ChEBI ID":"","Compound Name":"Mirasan -1.356","Ionization mode":"-","Mass":"240.1366","Retention Time":"1.356","Score":"35.5","KEGG ID":"C11716","MS1 Composite Spectrum":"(239.1299, 1166.98)(299.1503, 3534.65)(300.1539, 997.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 Cl N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl","Annotations":"Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl [ C25 H36 N O6, overall=30.66, db=30.66, CAS ID=697218-23-8, METLIN ID=1328 ]","CAS Number":"697218-23-8","ChEBI ID":"","Compound Name":"Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl","Ionization mode":"-","Mass":"447.262","Retention Time":"1.831","Score":"30.66","KEGG ID":"","MS1 Composite Spectrum":"(446.2567, 1857.43)(492.2577, 1457.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H36 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MK826","Annotations":"MK826 [ C21 H23 N3 O7 S2, overall=43.52, db=43.52, KEGG ID=C12017, METLIN ID=69255 ]","CAS Number":"","ChEBI ID":"","Compound Name":"MK826","Ionization mode":"-","Mass":"553.1156","Retention Time":"1.22","Score":"43.52","KEGG ID":"C12017","MS1 Composite Spectrum":"(552.1083, 2151.68)(553.1116, 811.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H23 N3 O7 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a","Annotations":"Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a [ C22 H28 Cl2 O5, overall=58.38, db=58.38, CAS ID=134429-32-6, METLIN ID=1344 ]","CAS Number":"134429-32-6","ChEBI ID":"","Compound Name":"Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a","Ionization mode":"-","Mass":"442.1316","Retention Time":"3.402","Score":"58.38","KEGG ID":"","MS1 Composite Spectrum":"(441.1243, 1972.62)(442.1286, 579.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 Cl2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Monomethyl sulfate -1.109","Annotations":"Monomethyl sulfate [ C H4 O4 S, overall=45.56, db=45.56, CAS ID=75-93-4, KEGG ID=C02704, METLIN ID=65814 ]","CAS Number":"75-93-4","ChEBI ID":"","Compound Name":"Monomethyl sulfate -1.109","Ionization mode":"-","Mass":"111.983","Retention Time":"1.109","Score":"45.56","KEGG ID":"C02704","MS1 Composite Spectrum":"(110.9752, 3271.26)(170.9977, 2323.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C H4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mono-N-depropylprobenecid","Annotations":"Mono-N-depropylprobenecid [ C10 H13 N O4 S, overall=55.40, db=55.40, CAS ID=10252-65-0, METLIN ID=2091 ]","CAS Number":"10252-65-0","ChEBI ID":"","Compound Name":"Mono-N-depropylprobenecid","Ionization mode":"-","Mass":"289.0624","Retention Time":"2.1","Score":"55.4","KEGG ID":"","MS1 Composite Spectrum":"(288.0551, 2816.85)(289.0598, 819.81)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 N O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"MRE-269 -1.315","Annotations":"MRE-269 [ C25 H29 N3 O3, overall=67.21, db=67.21, CAS ID=475085-57-5, METLIN ID=64702 ]","CAS Number":"475085-57-5","ChEBI ID":"","Compound Name":"MRE-269 -1.315","Ionization mode":"-","Mass":"419.2208","Retention Time":"1.315","Score":"67.21","KEGG ID":"","MS1 Composite Spectrum":"(454.1901, 1985.04)(455.194, 875.06)(456.188, 1821.32)(418.2136, 3184.04)(419.2201, 1111.2)(464.219, 1446.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H29 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Mycophenolic Acid","Annotations":"Mycophenolic Acid [ C17 H20 O6, overall=78.47, db=78.47, CAS ID=24280-93-1, METLIN ID=44122 ]","CAS Number":"24280-93-1","ChEBI ID":"","Compound Name":"Mycophenolic Acid","Ionization mode":"-","Mass":"380.1477","Retention Time":"3.548","Score":"78.47","KEGG ID":"","MS1 Composite Spectrum":"(379.1405, 4161.38)(380.1439, 1039.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-(2,3-Dihydroxybenzoyl)-L-serine","Annotations":"N-(2,3-Dihydroxybenzoyl)-L-serine [ C10 H11 N O6, overall=61.17, db=61.17, CAS ID=7724-78-9, KEGG ID=C04204, METLIN ID=66135 ]","CAS Number":"7724-78-9","ChEBI ID":"","Compound Name":"N-(2,3-Dihydroxybenzoyl)-L-serine","Ionization mode":"-","Mass":"241.0592","Retention Time":"0.745","Score":"61.17","KEGG ID":"C04204","MS1 Composite Spectrum":"(240.0519, 3742.68)(241.054, 969.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid","Annotations":"N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid [ C17 H11 N O5, overall=39.39, db=39.39, KEGG ID=C15466, METLIN ID=70930 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid","Ionization mode":"-","Mass":"309.0672","Retention Time":"1.248","Score":"39.39","KEGG ID":"C15466","MS1 Composite Spectrum":"(308.0599, 2699.26)(309.0616, 881.53)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H11 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N(alpha)-gamma-L-Glutamylhistamine -3.49","Annotations":"N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=38.49, db=38.49, KEGG ID=C04138, METLIN ID=66121 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N(alpha)-gamma-L-Glutamylhistamine -3.49","Ionization mode":"-","Mass":"240.1207","Retention Time":"3.49","Score":"38.49","KEGG ID":"C04138","MS1 Composite Spectrum":"(275.0891, 722.1)(239.1142, 1072.73)(285.1189, 1669.58)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N,O-Didesmethylverapamil","Annotations":"N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=60.56, db=60.56, CAS ID=71539-09-8, METLIN ID=3013 ]","CAS Number":"71539-09-8","ChEBI ID":"","Compound Name":"N,O-Didesmethylverapamil","Ionization mode":"-","Mass":"426.2524","Retention Time":"1.223","Score":"60.56","KEGG ID":"","MS1 Composite Spectrum":"(425.2451, 5954.01)(426.2485, 1726.4)(427.2441, 2100.27)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H34 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N2-(D-1-Carboxyethyl)-L-lysine -6.521","Annotations":"N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=77.64, db=77.64, 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 -6.521","Ionization mode":"-","Mass":"218.1269","Retention Time":"6.521","Score":"77.64","KEGG ID":"C04020","MS1 Composite Spectrum":"(217.1196, 5162.99)(218.1219, 858.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H18 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N2,N5-Dibenzoyl-L-ornithine -2.098","Annotations":"N2,N5-Dibenzoyl-L-ornithine [ C19 H20 N2 O4, overall=43.27, db=43.27, CAS ID=495-46-5, KEGG ID=C03712, METLIN ID=66028 ]","CAS Number":"495-46-5","ChEBI ID":"","Compound Name":"N2,N5-Dibenzoyl-L-ornithine -2.098","Ionization mode":"-","Mass":"340.141","Retention Time":"2.098","Score":"43.27","KEGG ID":"C03712","MS1 Composite Spectrum":"(375.1105, 2437.67)(339.1335, 1146.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Acetylmannosamine","Annotations":"N-Acetylmannosamine [ C8 H15 N O6, overall=47.50, db=47.50, CAS ID=3615-17-6, KEGG ID=C00645, METLIN ID=6024, HMP ID=HMDB01129 ]","CAS Number":"3615-17-6","ChEBI ID":"","Compound Name":"N-Acetylmannosamine","Ionization mode":"-","Mass":"221.0902","Retention Time":"3.339","Score":"47.5","KEGG ID":"C00645","MS1 Composite Spectrum":"(220.0831, 996.5)(266.0883, 1192.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H15 N O6","Frequency":"1","HMP ID":"HMDB01129","LMP ID":""},{"Metabolite":"N-Acetylvanilalanine","Annotations":"N-Acetylvanilalanine [ C12 H15 N O5, overall=47.62, db=47.62, METLIN ID=62449, HMP ID=HMDB11716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Acetylvanilalanine","Ionization mode":"-","Mass":"253.0948","Retention Time":"2.381","Score":"47.62","KEGG ID":"","MS1 Composite Spectrum":"(252.0862, 1013.72)(312.1089, 2374.6)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H15 N O5","Frequency":"1","HMP ID":"HMDB11716","LMP ID":""},{"Metabolite":"Naphthalic anhydride","Annotations":"Naphthalic anhydride [ C12 H6 O3, overall=65.89, db=65.89, CAS ID=81-84-5, KEGG ID=C19125, METLIN ID=72867 ]","CAS Number":"81-84-5","ChEBI ID":"","Compound Name":"Naphthalic anhydride","Ionization mode":"-","Mass":"198.0328","Retention Time":"1.402","Score":"65.89","KEGG ID":"C19125","MS1 Composite Spectrum":"(197.0255, 11260.3)(198.034, 1272.89)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H6 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Benzylformamide","Annotations":"N-Benzylformamide [ C8 H9 N O, overall=63.91, db=63.91, 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":"135.0683","Retention Time":"1.603","Score":"63.91","KEGG ID":"C15561","MS1 Composite Spectrum":"(134.061, 3197.57)(135.0634, 684.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Glucosylarylamine","Annotations":"N-D-Glucosylarylamine [ C12 H17 N O5, overall=45.68, db=45.68, KEGG ID=C03142, METLIN ID=65913 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Glucosylarylamine","Ionization mode":"-","Mass":"255.1103","Retention Time":"1.107","Score":"45.68","KEGG ID":"C03142","MS1 Composite Spectrum":"(569.2345, 1583.69)(254.103, 943.88)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Didesethylquinagolide sulfate","Annotations":"N-Didesethylquinagolide sulfate [ C16 H25 N3 O6 S2, overall=68.53, db=68.53, CAS ID=, METLIN ID=2215 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-Didesethylquinagolide sulfate","Ionization mode":"-","Mass":"419.1196","Retention Time":"6.059","Score":"68.53","KEGG ID":"","MS1 Composite Spectrum":"(418.1123, 3887.42)(419.1157, 999.62)(420.1097, 1683.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H25 N3 O6 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine -2.468","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=47.56, db=47.56, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine -2.468","Ionization mode":"-","Mass":"252.0861","Retention Time":"2.468","Score":"47.56","KEGG ID":"C15586","MS1 Composite Spectrum":"(251.0787, 3207.81)(297.0848, 649.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-D-Ribosylpurine -3.302","Annotations":"N-D-Ribosylpurine [ C10 H12 N4 O4, overall=46.06, db=46.06, KEGG ID=C15586, METLIN ID=70974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"N-D-Ribosylpurine -3.302","Ionization mode":"-","Mass":"252.0858","Retention Time":"3.302","Score":"46.06","KEGG ID":"C15586","MS1 Composite Spectrum":"(287.0536, 1773.59)(251.0792, 1922.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nefazodone","Annotations":"Nefazodone [ C25 H32 Cl N5 O2, overall=52.16, db=52.16, CAS ID=83366-66-9, KEGG ID=C07256, METLIN ID=1470 ]","CAS Number":"83366-66-9","ChEBI ID":"","Compound Name":"Nefazodone","Ionization mode":"-","Mass":"469.2246","Retention Time":"1.118","Score":"52.16","KEGG ID":"C07256","MS1 Composite Spectrum":"(983.4491, 1288.98)(984.4518, 610.0)(468.2155, 1281.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 Cl N5 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Neosaxitoxin","Annotations":"Neosaxitoxin [ C10 H17 N7 O5, overall=24.60, db=24.60, CAS ID=64296-20-4, KEGG ID=C17208, METLIN ID=71608 ]","CAS Number":"64296-20-4","ChEBI ID":"","Compound Name":"Neosaxitoxin","Ionization mode":"-","Mass":"315.1322","Retention Time":"2.62","Score":"24.6","KEGG ID":"C17208","MS1 Composite Spectrum":"(350.1013, 569.01)(314.1249, 1920.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N7 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nimustine -5.713","Annotations":"Nimustine [ C9 H13 Cl N6 O2, overall=47.60, db=47.60, CAS ID=42471-28-3, METLIN ID=44117 ]","CAS Number":"42471-28-3","ChEBI ID":"","Compound Name":"Nimustine -5.713","Ionization mode":"-","Mass":"136.0398","Retention Time":"5.713","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(271.0715, 2320.1)(135.0342, 770.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Niridazole","Annotations":"Niridazole [ C6 H6 N4 O3 S, overall=62.01, db=62.01, CAS ID=61-57-4, KEGG ID=C19268, METLIN ID=72986 ]","CAS Number":"61-57-4","ChEBI ID":"","Compound Name":"Niridazole","Ionization mode":"-","Mass":"214.0143","Retention Time":"1.188","Score":"62.01","KEGG ID":"C19268","MS1 Composite Spectrum":"(213.007, 10502.46)(214.011, 1085.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H6 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitrilotriacetic acid","Annotations":"Nitrilotriacetic acid [ C6 H9 N O6, overall=48.32, db=48.32, CAS ID=139-13-9, KEGG ID=C14695, METLIN ID=70268 ]","CAS Number":"139-13-9","ChEBI ID":"","Compound Name":"Nitrilotriacetic acid","Ionization mode":"-","Mass":"191.0447","Retention Time":"1.703","Score":"48.32","KEGG ID":"C14695","MS1 Composite Spectrum":"(190.0374, 2483.95)(191.0395, 822.61)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H9 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nitrotyrosine","Annotations":"Nitrotyrosine [ C9 H10 N2 O5, overall=53.18, db=53.18, CAS ID=621-44-3, METLIN ID=6383, HMP ID=HMDB01904 ]","CAS Number":"621-44-3","ChEBI ID":"","Compound Name":"Nitrotyrosine","Ionization mode":"-","Mass":"106.0238","Retention Time":"2.289","Score":"53.18","KEGG ID":"","MS1 Composite Spectrum":"(271.0598, 2685.46)(272.0619, 662.86)(273.0614, 984.57)(105.0177, 815.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O5","Frequency":"1","HMP ID":"HMDB01904","LMP ID":""},{"Metabolite":"Nitrotyrosine -2.313","Annotations":"Nitrotyrosine [ C9 H10 N2 O5, overall=49.25, db=49.25, CAS ID=621-44-3, METLIN ID=6383, HMP ID=HMDB01904 ]","CAS Number":"621-44-3","ChEBI ID":"","Compound Name":"Nitrotyrosine -2.313","Ionization mode":"-","Mass":"272.0672","Retention Time":"2.313","Score":"49.25","KEGG ID":"","MS1 Composite Spectrum":"(271.06, 2967.0)(272.0608, 803.57)(273.0633, 1630.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H10 N2 O5","Frequency":"1","HMP ID":"HMDB01904","LMP ID":""},{"Metabolite":"Nitrovin -3.603","Annotations":"Nitrovin [ C14 H12 N6 O6, overall=76.94, db=76.94, CAS ID=804-36-4, KEGG ID=C19487, METLIN ID=73181 ]","CAS Number":"804-36-4","ChEBI ID":"","Compound Name":"Nitrovin -3.603","Ionization mode":"-","Mass":"360.0816","Retention Time":"3.603","Score":"76.94","KEGG ID":"C19487","MS1 Composite Spectrum":"(359.0743, 3232.58)(360.0765, 770.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H12 N6 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylanthranilic Acid -0.859","Annotations":"N-Methylanthranilic Acid [ C8 H9 N O2, overall=79.00, db=79.00, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ]","CAS Number":"119-68-6","ChEBI ID":"","Compound Name":"N-Methylanthranilic Acid -0.859","Ionization mode":"-","Mass":"151.0631","Retention Time":"0.859","Score":"79","KEGG ID":"C03005","MS1 Composite Spectrum":"(150.0559, 6903.94)(151.0576, 889.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Methylanthranilic Acid -2.37","Annotations":"N-Methylanthranilic Acid [ C8 H9 N O2, overall=47.48, db=47.48, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ]","CAS Number":"119-68-6","ChEBI ID":"","Compound Name":"N-Methylanthranilic Acid -2.37","Ionization mode":"-","Mass":"151.0633","Retention Time":"2.37","Score":"47.48","KEGG ID":"C03005","MS1 Composite Spectrum":"(150.0559, 3508.16)(196.062, 1459.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Monodesmethyldiltiazem","Annotations":"N-Monodesmethyldiltiazem [ C21 H24 N2 O4 S, overall=50.30, db=50.30, CAS ID=86408-45-9, METLIN ID=2269 ]","CAS Number":"86408-45-9","ChEBI ID":"","Compound Name":"N-Monodesmethyldiltiazem","Ionization mode":"-","Mass":"400.144","Retention Time":"2.132","Score":"50.3","KEGG ID":"","MS1 Composite Spectrum":"(399.1367, 2299.82)(400.1395, 682.66)(401.1332, 1027.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H24 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosoguvacine","Annotations":"N-Nitrosoguvacine [ C6 H8 N2 O3, overall=72.41, db=72.41, CAS ID=55557-01-2, KEGG ID=C19481, METLIN ID=73175 ]","CAS Number":"55557-01-2","ChEBI ID":"","Compound Name":"N-Nitrosoguvacine","Ionization mode":"-","Mass":"156.0535","Retention Time":"1.774","Score":"72.41","KEGG ID":"C19481","MS1 Composite Spectrum":"(155.0462, 4445.02)(156.0496, 675.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"N-Nitrosoguvacine -2.218","Annotations":"N-Nitrosoguvacine [ C6 H8 N2 O3, overall=37.76, db=37.76, CAS ID=55557-01-2, KEGG ID=C19481, METLIN ID=73175 ]","CAS Number":"55557-01-2","ChEBI ID":"","Compound Name":"N-Nitrosoguvacine -2.218","Ionization mode":"-","Mass":"156.0548","Retention Time":"2.218","Score":"37.76","KEGG ID":"C19481","MS1 Composite Spectrum":"(357.1076, 825.3)(155.0476, 1658.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H8 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Nocardicin B","Annotations":"Nocardicin B [ C23 H24 N4 O9, overall=42.92, db=42.92, CAS ID=60134-71-6, KEGG ID=C17350, METLIN ID=71624 ]","CAS Number":"60134-71-6","ChEBI ID":"","Compound Name":"Nocardicin B","Ionization mode":"-","Mass":"546.1578","Retention Time":"5.419","Score":"42.92","KEGG ID":"C17350","MS1 Composite Spectrum":"(545.1505, 1983.24)(546.1499, 812.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H24 N4 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Norepinephrine sulfate","Annotations":"Norepinephrine sulfate [ C8 H11 N O6 S, overall=54.63, db=54.63, CAS ID=77469-51-3, METLIN ID=58089, HMP ID=HMDB02062 ]","CAS Number":"77469-51-3","ChEBI ID":"","Compound Name":"Norepinephrine sulfate","Ionization mode":"-","Mass":"249.0307","Retention Time":"2.014","Score":"54.63","KEGG ID":"","MS1 Composite Spectrum":"(248.0234, 4916.35)(249.0245, 1668.84)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O6 S","Frequency":"1","HMP ID":"HMDB02062","LMP ID":""},{"Metabolite":"n-Propyl gallate","Annotations":"n-Propyl gallate [ C10 H12 O5, overall=39.94, db=39.94, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ]","CAS Number":"121-79-9","ChEBI ID":"","Compound Name":"n-Propyl gallate","Ionization mode":"-","Mass":"258.0742","Retention Time":"2.284","Score":"39.94","KEGG ID":"C11155","MS1 Composite Spectrum":"(257.0669, 2680.18)(258.0648, 1281.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"NS-102","Annotations":"NS-102 [ C12 H11 N3 O4, overall=52.56, db=52.56, CAS ID=136623-01-3, KEGG ID=C13731, METLIN ID=69665 ]","CAS Number":"136623-01-3","ChEBI ID":"","Compound Name":"NS-102","Ionization mode":"-","Mass":"307.0825","Retention Time":"2.242","Score":"52.56","KEGG ID":"C13731","MS1 Composite Spectrum":"(306.0752, 3199.53)(307.0747, 795.18)(308.0723, 1525.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H11 N3 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Olanzapine -3.569","Annotations":"Olanzapine [ C17 H20 N4 S, overall=73.30, db=73.30, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ]","CAS Number":"132539-06-1","ChEBI ID":"","Compound Name":"Olanzapine -3.569","Ionization mode":"-","Mass":"358.1461","Retention Time":"3.569","Score":"73.3","KEGG ID":"C07322","MS1 Composite Spectrum":"(357.1389, 4642.51)(358.1424, 763.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H20 N4 S","Frequency":"1","HMP ID":"HMDB05012","LMP ID":""},{"Metabolite":"Onnamide A","Annotations":"Onnamide A [ C39 H63 N5 O12, overall=53.63, db=53.63, CAS ID=115204-07-4, KEGG ID=C15762, METLIN ID=71093 ]","CAS Number":"115204-07-4","ChEBI ID":"","Compound Name":"Onnamide A","Ionization mode":"-","Mass":"793.4515","Retention Time":"2.528","Score":"53.63","KEGG ID":"C15762","MS1 Composite Spectrum":"(792.4442, 2291.25)(793.4443, 1033.2)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H63 N5 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ophiopogonin B","Annotations":"Ophiopogonin B [ C39 H62 O12, overall=59.61, db=59.61, 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":"768.4303","Retention Time":"0.924","Score":"59.61","KEGG ID":"C17038","MS1 Composite Spectrum":"(767.423, 1697.44)(768.4263, 1138.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H62 O12","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Orthoform","Annotations":"Orthoform [ C8 H9 N O3, overall=31.92, db=31.92, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ]","CAS Number":"536-25-4","ChEBI ID":"","Compound Name":"Orthoform","Ionization mode":"-","Mass":"167.0589","Retention Time":"1.242","Score":"31.92","KEGG ID":"C14171","MS1 Composite Spectrum":"(202.0284, 577.11)(166.0516, 5204.57)(167.0617, 1420.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ouabain -1.9","Annotations":"Ouabain [ C29 H44 O12, overall=73.00, db=73.00, Lipid ID=LMST01120022, KEGG ID=C01443, METLIN ID=57791 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ouabain -1.9","Ionization mode":"-","Mass":"584.2831","Retention Time":"1.9","Score":"73","KEGG ID":"C01443","MS1 Composite Spectrum":"(583.2759, 1988.35)(584.2781, 687.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H44 O12","Frequency":"1","HMP ID":"","LMP ID":"LMST01120022"},{"Metabolite":"Oxaloglutarate","Annotations":"Oxaloglutarate [ C7 H8 O7, overall=47.26, db=47.26, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxaloglutarate","Ionization mode":"-","Mass":"204.0267","Retention Time":"2.588","Score":"47.26","KEGG ID":"C05533","MS1 Composite Spectrum":"(467.065, 1002.89)(203.02, 1094.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxidized dinoflagellate luciferin","Annotations":"Oxidized dinoflagellate luciferin [ C33 H38 N4 O7, overall=70.58, db=70.58, KEGG ID=C19705, METLIN ID=73309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxidized dinoflagellate luciferin","Ionization mode":"-","Mass":"648.2785","Retention Time":"3.191","Score":"70.58","KEGG ID":"C19705","MS1 Composite Spectrum":"(647.2712, 1497.14)(648.2746, 597.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C33 H38 N4 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxidized Photinus luciferin","Annotations":"Oxidized Photinus luciferin [ C10 H6 N2 O2 S2, overall=48.71, db=48.71, KEGG ID=C03797, METLIN ID=66048 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Oxidized Photinus luciferin","Ionization mode":"-","Mass":"249.9867","Retention Time":"1.167","Score":"48.71","KEGG ID":"C03797","MS1 Composite Spectrum":"(248.9794, 2497.61)(249.9858, 997.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H6 N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Oxmetidine","Annotations":"Oxmetidine [ C19 H21 N5 O3 S, overall=62.56, db=62.56, CAS ID=72830-39-8, KEGG ID=C11803, METLIN ID=69232 ]","CAS Number":"72830-39-8","ChEBI ID":"","Compound Name":"Oxmetidine","Ionization mode":"-","Mass":"459.1556","Retention Time":"1.513","Score":"62.56","KEGG ID":"C11803","MS1 Composite Spectrum":"(458.1483, 4855.96)(459.1529, 1282.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H21 N5 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid","Annotations":"p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid [ C13 H17 N O6 S, overall=40.20, db=40.20, CAS ID=28242-04-8, METLIN ID=2090 ]","CAS Number":"28242-04-8","ChEBI ID":"","Compound Name":"p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid","Ionization mode":"-","Mass":"315.0809","Retention Time":"2.089","Score":"40.2","KEGG ID":"","MS1 Composite Spectrum":"(314.0736, 1926.1)(315.0732, 1077.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H17 N O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"P1,P2-Bis(5'-adenosyl) triphosphate","Annotations":"P1,P2-Bis(5'-adenosyl) triphosphate [ C20 H27 N10 O16 P3, overall=61.18, db=61.18, KEGG ID=C04307, METLIN ID=66159 ]","CAS Number":"","ChEBI ID":"","Compound Name":"P1,P2-Bis(5'-adenosyl) triphosphate","Ionization mode":"-","Mass":"756.0814","Retention Time":"1.165","Score":"61.18","KEGG ID":"C04307","MS1 Composite Spectrum":"(755.0742, 2505.96)(756.0758, 1067.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H27 N10 O16 P3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PA(19:3(10Z,13Z,16Z)/0:0)","Annotations":"PA(19:3(10Z,13Z,16Z)/0:0) [ C22 H39 O7 P, overall=44.15, db=44.15, Lipid ID=LMGP10050004, METLIN ID=40942 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PA(19:3(10Z,13Z,16Z)/0:0)","Ionization mode":"-","Mass":"446.2432","Retention Time":"5.683","Score":"44.15","KEGG ID":"","MS1 Composite Spectrum":"(951.4967, 1182.42)(445.2373, 2334.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H39 O7 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP10050004"},{"Metabolite":"Paeonilactone A","Annotations":"Paeonilactone A [ C10 H14 O4, overall=45.05, db=45.05, KEGG ID=C17454, METLIN ID=71700 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Paeonilactone A","Ionization mode":"-","Mass":"198.0884","Retention Time":"1.097","Score":"45.05","KEGG ID":"C17454","MS1 Composite Spectrum":"(441.1749, 939.02)(197.0812, 4113.74)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Paeonilactone A -1.278","Annotations":"Paeonilactone A [ C10 H14 O4, overall=47.61, db=47.61, KEGG ID=C17454, METLIN ID=71700 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Paeonilactone A -1.278","Ionization mode":"-","Mass":"198.0895","Retention Time":"1.278","Score":"47.61","KEGG ID":"C17454","MS1 Composite Spectrum":"(197.0819, 4256.33)(243.0887, 1267.03)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Paeonilactone C","Annotations":"Paeonilactone C [ C17 H18 O6, overall=79.77, db=79.77, KEGG ID=C17456, METLIN ID=71702 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Paeonilactone C","Ionization mode":"-","Mass":"318.11","Retention Time":"1.668","Score":"79.77","KEGG ID":"C17456","MS1 Composite Spectrum":"(317.1027, 3390.71)(318.1056, 780.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H18 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Palisadin B","Annotations":"Palisadin B [ C14 H22 Br2 O2, overall=52.08, db=52.08, METLIN ID=65389 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Palisadin B","Ionization mode":"-","Mass":"440.0208","Retention Time":"1.208","Score":"52.08","KEGG ID":"","MS1 Composite Spectrum":"(439.0135, 3464.13)(440.0185, 1251.31)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H22 Br2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pantothenic Acid -2.475","Annotations":"Pantothenic Acid [ C9 H17 N O5, overall=86.54, db=86.54, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ]","CAS Number":"137-08-6","ChEBI ID":"","Compound Name":"Pantothenic Acid -2.475","Ionization mode":"-","Mass":"219.1109","Retention Time":"2.475","Score":"86.54","KEGG ID":"C00864","MS1 Composite Spectrum":"(218.1036, 11026.82)(219.1069, 1259.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Cresol sulfate -1.167","Annotations":"p-Cresol sulfate [ C7 H8 O3 S, overall=57.09, db=57.09, CAS ID=3233-58-7, KEGG ID=C06677, METLIN ID=62391, HMP ID=HMDB11635 ]","CAS Number":"3233-58-7","ChEBI ID":"","Compound Name":"p-Cresol sulfate -1.167","Ionization mode":"-","Mass":"218.0247","Retention Time":"1.167","Score":"57.09","KEGG ID":"C06677","MS1 Composite Spectrum":"(217.0174, 2450.76)(218.0194, 693.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 O3 S","Frequency":"1","HMP ID":"HMDB11635","LMP ID":""},{"Metabolite":"PD 98059","Annotations":"PD 98059 [ C16 H13 N O3, overall=46.08, db=46.08, CAS ID=167869-21-8, METLIN ID=64632 ]","CAS Number":"167869-21-8","ChEBI ID":"","Compound Name":"PD 98059","Ionization mode":"-","Mass":"267.0878","Retention Time":"1.583","Score":"46.08","KEGG ID":"","MS1 Composite Spectrum":"(266.0829, 1729.52)(326.0994, 1666.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H13 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Perfoliatumin B","Annotations":"Perfoliatumin B [ C29 H26 O13, overall=70.93, db=70.93, Lipid ID=LMPK12110528, METLIN ID=48959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Perfoliatumin B","Ionization mode":"-","Mass":"582.1383","Retention Time":"5.482","Score":"70.93","KEGG ID":"","MS1 Composite Spectrum":"(581.131, 2454.59)(582.1362, 750.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H26 O13","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110528"},{"Metabolite":"Perfoliatumin B -5.613","Annotations":"Perfoliatumin B [ C29 H26 O13, overall=71.74, db=71.74, Lipid ID=LMPK12110528, METLIN ID=48959 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Perfoliatumin B -5.613","Ionization mode":"-","Mass":"582.1376","Retention Time":"5.613","Score":"71.74","KEGG ID":"","MS1 Composite Spectrum":"(581.1304, 3080.37)(582.1361, 872.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H26 O13","Frequency":"1","HMP ID":"","LMP ID":"LMPK12110528"},{"Metabolite":"Perlolyrine","Annotations":"Perlolyrine [ C16 H12 N2 O2, overall=66.02, db=66.02, CAS ID=29700-20-7, KEGG ID=C09231, METLIN ID=67538 ]","CAS Number":"29700-20-7","ChEBI ID":"","Compound Name":"Perlolyrine","Ionization mode":"-","Mass":"324.1088","Retention Time":"4.484","Score":"66.02","KEGG ID":"C09231","MS1 Composite Spectrum":"(323.1015, 3231.91)(324.1079, 769.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H12 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PF-622","Annotations":"PF-622 [ C21 H22 N4 O, overall=84.06, db=84.06, CAS ID=898235-65-9, METLIN ID=64709 ]","CAS Number":"898235-65-9","ChEBI ID":"","Compound Name":"PF-622","Ionization mode":"-","Mass":"346.1797","Retention Time":"2.664","Score":"84.06","KEGG ID":"","MS1 Composite Spectrum":"(345.1724, 3023.0)(346.1753, 649.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H22 N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PG(14:0/0:0)","Annotations":"PG(14:0/0:0) [ C20 H41 O9 P, overall=64.90, db=64.90, Lipid ID=LMGP04050012, METLIN ID=80000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(14:0/0:0)","Ionization mode":"-","Mass":"502.2538","Retention Time":"2.552","Score":"64.9","KEGG ID":"","MS1 Composite Spectrum":"(501.2465, 9227.1)(502.2503, 3387.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H41 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04050012"},{"Metabolite":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Annotations":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C42 H73 O9 P, overall=60.82, db=60.82, Lipid ID=LMGP04030022, METLIN ID=79926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))","Ionization mode":"-","Mass":"798.5046","Retention Time":"1.18","Score":"60.82","KEGG ID":"","MS1 Composite Spectrum":"(797.4973, 3480.19)(798.4997, 2120.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C42 H73 O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP04030022"},{"Metabolite":"PGE1-EA","Annotations":"PGE1-EA [ C22 H39 N O5, overall=34.92, db=34.92, Lipid ID=LMFA03010209, METLIN ID=74974 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PGE1-EA","Ionization mode":"-","Mass":"397.2862","Retention Time":"1.108","Score":"34.92","KEGG ID":"","MS1 Composite Spectrum":"(396.2779, 2954.92)(456.3025, 1081.22)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H39 N O5","Frequency":"1","HMP ID":"","LMP ID":"LMFA03010209"},{"Metabolite":"Phe Ile","Annotations":"Phe Ile [ C15 H22 N2 O3, overall=30.89, db=30.89, METLIN ID=23716 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Phe Ile","Ionization mode":"-","Mass":"278.1632","Retention Time":"2.948","Score":"30.89","KEGG ID":"","MS1 Composite Spectrum":"(277.1559, 2401.72)(278.1483, 870.59)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenisopham","Annotations":"Phenisopham [ C19 H22 N2 O4, overall=61.80, db=61.80, CAS ID=57375-63-0, KEGG ID=C19061, METLIN ID=72809 ]","CAS Number":"57375-63-0","ChEBI ID":"","Compound Name":"Phenisopham","Ionization mode":"-","Mass":"402.1801","Retention Time":"1.334","Score":"61.8","KEGG ID":"C19061","MS1 Composite Spectrum":"(401.1729, 7438.37)(402.1761, 2169.91)(403.172, 3313.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H22 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate -0.788","Annotations":"Phenyl acetate [ C8 H8 O2, overall=47.59, db=47.59, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate -0.788","Ionization mode":"-","Mass":"136.0524","Retention Time":"0.788","Score":"47.59","KEGG ID":"C00548","MS1 Composite Spectrum":"(135.045, 2174.41)(181.0507, 2436.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenyl acetate -1.201","Annotations":"Phenyl acetate [ C8 H8 O2, overall=47.60, db=47.60, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ]","CAS Number":"122-79-2","ChEBI ID":"","Compound Name":"Phenyl acetate -1.201","Ionization mode":"-","Mass":"136.0525","Retention Time":"1.201","Score":"47.6","KEGG ID":"C00548","MS1 Composite Spectrum":"(271.0954, 701.14)(135.0452, 1799.35)(195.0669, 1492.82)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H8 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phenylbutazone glucuronide","Annotations":"Phenylbutazone glucuronide [ C25 H28 N2 O8, overall=62.36, db=62.36, CAS ID=82219-22-5, METLIN ID=1843 ]","CAS Number":"82219-22-5","ChEBI ID":"","Compound Name":"Phenylbutazone glucuronide","Ionization mode":"-","Mass":"530.192","Retention Time":"1.111","Score":"62.36","KEGG ID":"","MS1 Composite Spectrum":"(529.1847, 1736.47)(530.1866, 932.16)(531.1886, 1865.08)(532.1856, 592.32)(533.1796, 831.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H28 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phorate -2.176","Annotations":"Phorate [ C7 H17 O2 P S3, overall=54.70, db=54.70, CAS ID=298-02-2, KEGG ID=C18690, METLIN ID=44563 ]","CAS Number":"298-02-2","ChEBI ID":"","Compound Name":"Phorate -2.176","Ionization mode":"-","Mass":"306.0188","Retention Time":"2.176","Score":"54.7","KEGG ID":"C18690","MS1 Composite Spectrum":"(305.0115, 3025.72)(306.0119, 948.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H17 O2 P S3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyfelbamate","Annotations":"p-Hydroxyfelbamate [ C11 H14 N2 O5, overall=67.58, db=67.58, CAS ID=109482-28-2, KEGG ID=C16584, METLIN ID=2656 ]","CAS Number":"109482-28-2","ChEBI ID":"","Compound Name":"p-Hydroxyfelbamate","Ionization mode":"-","Mass":"254.0901","Retention Time":"1.416","Score":"67.58","KEGG ID":"C16584","MS1 Composite Spectrum":"(253.0828, 3274.68)(254.0862, 791.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyfelbamate -1.768","Annotations":"p-Hydroxyfelbamate [ C11 H14 N2 O5, overall=46.96, db=46.96, CAS ID=109482-28-2, KEGG ID=C16584, METLIN ID=2656 ]","CAS Number":"109482-28-2","ChEBI ID":"","Compound Name":"p-Hydroxyfelbamate -1.768","Ionization mode":"-","Mass":"254.0908","Retention Time":"1.768","Score":"46.96","KEGG ID":"C16584","MS1 Composite Spectrum":"(289.0625, 789.15)(253.0834, 8632.23)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate -1.517","Annotations":"p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=72.41, db=72.41, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxyphenylacetothiohydroximate -1.517","Ionization mode":"-","Mass":"183.0351","Retention Time":"1.517","Score":"72.41","KEGG ID":"C17239","MS1 Composite Spectrum":"(182.0278, 7142.87)(183.0276, 1380.0)(184.0247, 543.97)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Hydroxyphenylacetothiohydroximate -4.064","Annotations":"p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=41.67, db=41.67, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ]","CAS Number":"","ChEBI ID":"","Compound Name":"p-Hydroxyphenylacetothiohydroximate -4.064","Ionization mode":"-","Mass":"183.0346","Retention Time":"4.064","Score":"41.67","KEGG ID":"C17239","MS1 Composite Spectrum":"(182.0273, 3461.92)(183.0271, 980.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H9 N O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"phytanoyl-Coenzyme A","Annotations":"phytanoyl-Coenzyme A [ C41 H74 N7 O17 P3 S, overall=49.17, db=49.17, KEGG ID=C02060, METLIN ID=45339 ]","CAS Number":"","ChEBI ID":"","Compound Name":"phytanoyl-Coenzyme A","Ionization mode":"-","Mass":"1061.4032","Retention Time":"1.069","Score":"49.17","KEGG ID":"C02060","MS1 Composite Spectrum":"(1060.3959, 1193.36)(1061.3999, 818.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H74 N7 O17 P3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Phytuberin -2.395","Annotations":"Phytuberin [ C17 H26 O4, overall=69.28, db=69.28, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ]","CAS Number":"37209-50-0","ChEBI ID":"","Compound Name":"Phytuberin -2.395","Ionization mode":"-","Mass":"294.1844","Retention Time":"2.395","Score":"69.28","KEGG ID":"C09709","MS1 Composite Spectrum":"(293.1771, 2805.49)(294.18, 808.02)(295.1818, 532.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H26 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PI(13:0/21:0) -1.525","Annotations":"PI(13:0/21:0) [ C43 H83 O13 P, overall=64.03, db=64.03, Lipid ID=LMGP06010904, METLIN ID=80926 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(13:0/21:0) -1.525","Ionization mode":"-","Mass":"838.5553","Retention Time":"1.525","Score":"64.03","KEGG ID":"","MS1 Composite Spectrum":"(837.548, 2351.0)(838.5523, 1019.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H83 O13 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06010904"},{"Metabolite":"PI(19:0/0:0)","Annotations":"PI(19:0/0:0) [ C28 H55 O12 P, overall=61.23, db=61.23, Lipid ID=LMGP06050027, METLIN ID=81192 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(19:0/0:0)","Ionization mode":"-","Mass":"660.3482","Retention Time":"0.985","Score":"61.23","KEGG ID":"","MS1 Composite Spectrum":"(659.3409, 2219.31)(660.3448, 1131.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H55 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050027"},{"Metabolite":"PI(20:0/0:0)","Annotations":"PI(20:0/0:0) [ C29 H57 O12 P, overall=62.36, db=62.36, Lipid ID=LMGP06050011, METLIN ID=81176 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:0/0:0)","Ionization mode":"-","Mass":"674.3639","Retention Time":"0.978","Score":"62.36","KEGG ID":"","MS1 Composite Spectrum":"(673.3566, 2015.22)(674.3582, 893.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H57 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050011"},{"Metabolite":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Annotations":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C29 H47 O12 P, overall=67.92, db=67.92, Lipid ID=LMGP06050026, METLIN ID=81191 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)","Ionization mode":"-","Mass":"678.3035","Retention Time":"2.415","Score":"67.92","KEGG ID":"","MS1 Composite Spectrum":"(677.2962, 1701.11)(678.2982, 836.89)(679.3, 947.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H47 O12 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP06050026"},{"Metabolite":"PI-103","Annotations":"PI-103 [ C19 H16 N4 O3, overall=63.78, db=63.78, CAS ID=371935-74-9, METLIN ID=64668 ]","CAS Number":"371935-74-9","ChEBI ID":"","Compound Name":"PI-103","Ionization mode":"-","Mass":"348.1244","Retention Time":"1.01","Score":"63.78","KEGG ID":"","MS1 Composite Spectrum":"(347.1171, 5893.45)(348.1208, 1667.33)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H16 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Picrasin C","Annotations":"Picrasin C [ C23 H34 O7, overall=79.74, db=79.74, 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":"422.2298","Retention Time":"1.897","Score":"79.74","KEGG ID":"C08776","MS1 Composite Spectrum":"(421.2225, 2226.25)(422.2259, 610.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H34 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"PIP(18:0/16:0)","Annotations":"PIP(18:0/16:0) [ C43 H84 O16 P2, overall=40.66, db=40.66, KEGG ID=C00626, METLIN ID=61328, HMP ID=HMDB09946 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PIP(18:0/16:0)","Ionization mode":"-","Mass":"918.518","Retention Time":"1.469","Score":"40.66","KEGG ID":"C00626","MS1 Composite Spectrum":"(917.5108, 1344.21)(918.5145, 850.51)","CompoundAlgo":"FindByMolecularFeature","Formula":"C43 H84 O16 P2","Frequency":"1","HMP ID":"HMDB09946","LMP ID":""},{"Metabolite":"PIP(20:2(11Z,14Z)/16:0)","Annotations":"PIP(20:2(11Z,14Z)/16:0) [ C45 H84 O16 P2, overall=60.93, db=60.93, KEGG ID=C00626, METLIN ID=61384, HMP ID=HMDB10003 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PIP(20:2(11Z,14Z)/16:0)","Ionization mode":"-","Mass":"1002.551","Retention Time":"1.083","Score":"60.93","KEGG ID":"C00626","MS1 Composite Spectrum":"(1001.5437, 4027.5)(1002.5466, 2385.27)(1003.5468, 1214.67)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H84 O16 P2","Frequency":"1","HMP ID":"HMDB10003","LMP ID":""},{"Metabolite":"Piplartine","Annotations":"Piplartine [ C17 H19 N O5, overall=55.02, db=55.02, CAS ID=20069-09-4, KEGG ID=C10166, METLIN ID=68169 ]","CAS Number":"20069-09-4","ChEBI ID":"","Compound Name":"Piplartine","Ionization mode":"-","Mass":"317.126","Retention Time":"1.329","Score":"55.02","KEGG ID":"C10166","MS1 Composite Spectrum":"(316.1188, 2560.14)(317.1201, 999.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H19 N O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Nitrophenyl-O-ethyl ethylphosphonate","Annotations":"p-Nitrophenyl-O-ethyl ethylphosphonate [ C10 H14 N O5 P, overall=42.67, db=42.67, CAS ID=546-71-4, KEGG ID=C13048, METLIN ID=69527 ]","CAS Number":"546-71-4","ChEBI ID":"","Compound Name":"p-Nitrophenyl-O-ethyl ethylphosphonate","Ionization mode":"-","Mass":"259.064","Retention Time":"3.326","Score":"42.67","KEGG ID":"C13048","MS1 Composite Spectrum":"(258.0567, 3121.33)(259.0592, 711.01)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H14 N O5 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Podecdysone B","Annotations":"Podecdysone B [ C27 H42 O6, overall=60.95, db=60.95, CAS ID=22612-27-7, KEGG ID=C08832, METLIN ID=67216 ]","CAS Number":"22612-27-7","ChEBI ID":"","Compound Name":"Podecdysone B","Ionization mode":"-","Mass":"448.2812","Retention Time":"1.361","Score":"60.95","KEGG ID":"C08832","MS1 Composite Spectrum":"(447.2733, 1214.09)(448.2738, 856.02)(507.2974, 1280.43)(508.2996, 609.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H42 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Phenetidine","Annotations":"p-Phenetidine [ C8 H11 N O, overall=53.65, db=53.65, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine","Ionization mode":"-","Mass":"137.0834","Retention Time":"2.116","Score":"53.65","KEGG ID":"","MS1 Composite Spectrum":"(333.1763, 545.32)(319.1655, 4534.87)(320.1669, 1494.85)(136.0762, 1238.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Phenetidine -3.074","Annotations":"p-Phenetidine [ C8 H11 N O, overall=46.79, db=46.79, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine -3.074","Ionization mode":"-","Mass":"137.0838","Retention Time":"3.074","Score":"46.79","KEGG ID":"","MS1 Composite Spectrum":"(136.0766, 1250.89)(182.0819, 1578.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"p-Phenetidine -3.722","Annotations":"p-Phenetidine [ C8 H11 N O, overall=56.99, db=56.99, CAS ID=156-43-4, METLIN ID=508 ]","CAS Number":"156-43-4","ChEBI ID":"","Compound Name":"p-Phenetidine -3.722","Ionization mode":"-","Mass":"137.0835","Retention Time":"3.722","Score":"56.99","KEGG ID":"","MS1 Composite Spectrum":"(136.0762, 1833.22)(137.079, 565.26)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prekinamycin","Annotations":"Prekinamycin [ C18 H10 N2 O4, overall=77.08, db=77.08, CAS ID=120796-24-9, KEGG ID=C12393, METLIN ID=63771 ]","CAS Number":"120796-24-9","ChEBI ID":"","Compound Name":"Prekinamycin","Ionization mode":"-","Mass":"318.0626","Retention Time":"1.794","Score":"77.08","KEGG ID":"C12393","MS1 Composite Spectrum":"(317.0553, 3726.6)(318.0591, 860.43)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H10 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro His Pro","Annotations":"Pro His Pro [ C16 H23 N5 O4, overall=61.86, db=61.86, METLIN ID=20471 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro His Pro","Ionization mode":"-","Mass":"349.1733","Retention Time":"1.675","Score":"61.86","KEGG ID":"","MS1 Composite Spectrum":"(348.166, 4455.76)(349.1675, 1223.78)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H23 N5 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Trp Gly -2.132","Annotations":"Pro Trp Gly [ C18 H22 N4 O4, overall=59.04, db=59.04, METLIN ID=22828 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Trp Gly -2.132","Ionization mode":"-","Mass":"358.1656","Retention Time":"2.132","Score":"59.04","KEGG ID":"","MS1 Composite Spectrum":"(357.1583, 2349.76)(358.1564, 778.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pro Trp Met -1.372","Annotations":"Pro Trp Met [ C21 H28 N4 O4 S, overall=47.13, db=47.13, METLIN ID=23628 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pro Trp Met -1.372","Ionization mode":"-","Mass":"186.0819","Retention Time":"1.372","Score":"47.13","KEGG ID":"","MS1 Composite Spectrum":"(431.1754, 1185.1)(185.0753, 1043.83)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propafenone glucuronide","Annotations":"Propafenone glucuronide [ C27 H35 N O9, overall=43.27, db=43.27, CAS ID=91411-76-6, METLIN ID=2152 ]","CAS Number":"91411-76-6","ChEBI ID":"","Compound Name":"Propafenone glucuronide","Ionization mode":"-","Mass":"517.2343","Retention Time":"2.21","Score":"43.27","KEGG ID":"","MS1 Composite Spectrum":"(516.2271, 1779.23)(517.2326, 719.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H35 N O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B)","Annotations":"Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) [ C5 H6 F6 O2, overall=39.80, db=39.80, CAS ID=58109-33-4, METLIN ID=2425 ]","CAS Number":"58109-33-4","ChEBI ID":"","Compound Name":"Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B)","Ionization mode":"-","Mass":"242.0393","Retention Time":"5.692","Score":"39.8","KEGG ID":"","MS1 Composite Spectrum":"(483.0696, 2271.67)(241.0338, 879.75)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 F6 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Propanil -2.264","Annotations":"Propanil [ C9 H9 Cl2 N O, overall=47.48, db=47.48, CAS ID=709-98-8, KEGG ID=C14229, METLIN ID=44580 ]","CAS Number":"709-98-8","ChEBI ID":"","Compound Name":"Propanil -2.264","Ionization mode":"-","Mass":"231.023","Retention Time":"2.264","Score":"47.48","KEGG ID":"C14229","MS1 Composite Spectrum":"(230.0171, 1292.94)(276.0198, 1443.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 Cl2 N O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Prosolanapyrone III","Annotations":"Prosolanapyrone III [ C18 H22 O4, overall=19.06, db=19.06, KEGG ID=C19934, METLIN ID=73438 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Prosolanapyrone III","Ionization mode":"-","Mass":"302.1487","Retention Time":"1.206","Score":"19.06","KEGG ID":"C19934","MS1 Composite Spectrum":"(301.141, 2040.01)(361.1641, 858.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"protoporphyrin IX -0.924","Annotations":"protoporphyrin IX [ C34 H36 N4 O4, overall=57.75, db=57.75, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ]","CAS Number":"553-12-8","ChEBI ID":"","Compound Name":"protoporphyrin IX -0.924","Ionization mode":"-","Mass":"564.2755","Retention Time":"0.924","Score":"57.75","KEGG ID":"C02191","MS1 Composite Spectrum":"(563.2682, 1711.24)(564.2696, 1021.96)(565.279, 619.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C34 H36 N4 O4","Frequency":"1","HMP ID":"HMDB00241","LMP ID":""},{"Metabolite":"PS(18:1(9Z)/0:0)[U]","Annotations":"PS(18:1(9Z)/0:0)[U] [ C24 H46 N O9 P, overall=49.31, db=49.31, Lipid ID=LMGP03050004, METLIN ID=40832 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PS(18:1(9Z)/0:0)[U]","Ionization mode":"-","Mass":"569.301","Retention Time":"1.278","Score":"49.31","KEGG ID":"","MS1 Composite Spectrum":"(568.2938, 2997.16)(569.2961, 960.54)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H46 N O9 P","Frequency":"1","HMP ID":"","LMP ID":"LMGP03050004"},{"Metabolite":"PtdIns-(4,5)-P2-fluorescein","Annotations":"PtdIns-(4,5)-P2-fluorescein [ C46 H60 N O25 P3, overall=40.04, db=40.04, METLIN ID=45257 ]","CAS Number":"","ChEBI ID":"","Compound Name":"PtdIns-(4,5)-P2-fluorescein","Ionization mode":"-","Mass":"1165.2682","Retention Time":"1.005","Score":"40.04","KEGG ID":"","MS1 Composite Spectrum":"(1164.261, 1838.47)(1165.2609, 1824.91)(1166.2603, 1422.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C46 H60 N O25 P3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pterine","Annotations":"Pterine [ C6 H5 N5 O, overall=45.19, db=45.19, CAS ID=2236-60-4, KEGG ID=C00715, METLIN ID=5766, HMP ID=HMDB00802 ]","CAS Number":"2236-60-4","ChEBI ID":"","Compound Name":"Pterine","Ionization mode":"-","Mass":"163.0512","Retention Time":"2.701","Score":"45.19","KEGG ID":"C00715","MS1 Composite Spectrum":"(162.0428, 1408.9)(361.0737, 1216.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C6 H5 N5 O","Frequency":"1","HMP ID":"HMDB00802","LMP ID":""},{"Metabolite":"Ptilosaponoside B","Annotations":"Ptilosaponoside B [ C27 H44 O11 S, overall=58.99, db=58.99, Lipid ID=LMST05050002, METLIN ID=84922 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ptilosaponoside B","Ionization mode":"-","Mass":"636.281","Retention Time":"2.91","Score":"58.99","KEGG ID":"","MS1 Composite Spectrum":"(635.2738, 1266.68)(636.2781, 794.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H44 O11 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05050002"},{"Metabolite":"Ptilosteroid C -1.047","Annotations":"Ptilosteroid C [ C21 H34 O7 S, overall=68.14, db=68.14, Lipid ID=LMST02030214, METLIN ID=84304 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ptilosteroid C -1.047","Ionization mode":"-","Mass":"430.2018","Retention Time":"1.047","Score":"68.14","KEGG ID":"","MS1 Composite Spectrum":"(429.1946, 3241.59)(430.1998, 833.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H34 O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST02030214"},{"Metabolite":"Pubescenol","Annotations":"Pubescenol [ C32 H40 O10, overall=41.71, db=41.71, METLIN ID=53677 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Pubescenol","Ionization mode":"-","Mass":"584.2624","Retention Time":"1.103","Score":"41.71","KEGG ID":"","MS1 Composite Spectrum":"(583.2551, 1473.5)(584.2521, 1023.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H40 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pymetrozine","Annotations":"Pymetrozine [ C10 H11 N5 O, overall=20.92, db=20.92, CAS ID=123312-89-0, KEGG ID=C18590, METLIN ID=72391 ]","CAS Number":"123312-89-0","ChEBI ID":"","Compound Name":"Pymetrozine","Ionization mode":"-","Mass":"217.0992","Retention Time":"1.502","Score":"20.92","KEGG ID":"C18590","MS1 Composite Spectrum":"(433.1908, 867.97)(216.092, 2514.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H11 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Pyrimethamine-3-N-Oxide","Annotations":"Pyrimethamine-3-N-Oxide [ C12 H13 Cl N4 O, overall=73.91, db=73.91, CAS ID=91284-15-0, METLIN ID=2205 ]","CAS Number":"91284-15-0","ChEBI ID":"","Compound Name":"Pyrimethamine-3-N-Oxide","Ionization mode":"-","Mass":"310.0825","Retention Time":"2.093","Score":"73.91","KEGG ID":"","MS1 Composite Spectrum":"(309.0752, 3480.1)(310.0787, 922.73)(311.0714, 946.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 Cl N4 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quercetagetin 5,6,7,3',4'-pentamethyl ether","Annotations":"Quercetagetin 5,6,7,3',4'-pentamethyl ether [ C20 H20 O8, overall=71.14, db=71.14, Lipid ID=LMPK12113019, METLIN ID=51431 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetagetin 5,6,7,3',4'-pentamethyl ether","Ionization mode":"-","Mass":"388.1149","Retention Time":"1.519","Score":"71.14","KEGG ID":"","MS1 Composite Spectrum":"(387.1076, 3259.25)(388.1111, 974.24)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H20 O8","Frequency":"1","HMP ID":"","LMP ID":"LMPK12113019"},{"Metabolite":"Quercetin 3-(2''-galloylrhamnoside)","Annotations":"Quercetin 3-(2''-galloylrhamnoside) [ C28 H24 O15, overall=20.46, db=20.46, Lipid ID=LMPK12112215, METLIN ID=50631 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quercetin 3-(2''-galloylrhamnoside)","Ionization mode":"-","Mass":"330.0693","Retention Time":"2.769","Score":"20.46","KEGG ID":"","MS1 Composite Spectrum":"(659.1303, 1581.88)(329.064, 945.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H24 O15","Frequency":"1","HMP ID":"","LMP ID":"LMPK12112215"},{"Metabolite":"Quinagolide glucuronide","Annotations":"Quinagolide glucuronide [ C26 H41 N3 O9 S, overall=38.60, db=38.60, CAS ID=, METLIN ID=2212 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Quinagolide glucuronide","Ionization mode":"-","Mass":"571.2597","Retention Time":"3.042","Score":"38.6","KEGG ID":"","MS1 Composite Spectrum":"(570.2524, 1868.02)(571.2579, 746.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H41 N3 O9 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quinidine-10,11-dihydrodiol","Annotations":"Quinidine-10,11-dihydrodiol [ C20 H26 N2 O4, overall=49.94, db=49.94, CAS ID=80227-26-5, METLIN ID=2226 ]","CAS Number":"80227-26-5","ChEBI ID":"","Compound Name":"Quinidine-10,11-dihydrodiol","Ionization mode":"-","Mass":"418.2075","Retention Time":"1.26","Score":"49.94","KEGG ID":"","MS1 Composite Spectrum":"(417.2002, 2009.01)(418.2107, 1086.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H26 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Quinol glucuronide","Annotations":"Quinol glucuronide [ C12 H14 O8, overall=71.35, db=71.35, CAS ID=35119-91-6, METLIN ID=1827 ]","CAS Number":"35119-91-6","ChEBI ID":"","Compound Name":"Quinol glucuronide","Ionization mode":"-","Mass":"286.0667","Retention Time":"1.663","Score":"71.35","KEGG ID":"","MS1 Composite Spectrum":"(285.0594, 4708.61)(286.0631, 602.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Radicicol","Annotations":"Radicicol [ C18 H17 Cl O6, overall=56.73, db=56.73, CAS ID=12772-57-5, METLIN ID=45457 ]","CAS Number":"12772-57-5","ChEBI ID":"","Compound Name":"Radicicol","Ionization mode":"-","Mass":"424.0924","Retention Time":"2.378","Score":"56.73","KEGG ID":"","MS1 Composite Spectrum":"(423.0851, 1977.12)(424.087, 705.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H17 Cl O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ranunculin","Annotations":"Ranunculin [ C11 H16 O8, overall=57.01, db=57.01, CAS ID=644-69-9, KEGG ID=C08512, METLIN ID=67033 ]","CAS Number":"644-69-9","ChEBI ID":"","Compound Name":"Ranunculin","Ionization mode":"-","Mass":"276.084","Retention Time":"6.052","Score":"57.01","KEGG ID":"C08512","MS1 Composite Spectrum":"(275.077, 2469.54)(276.0791, 793.75)(335.0965, 1005.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H16 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Raucaffricine","Annotations":"Raucaffricine [ C27 H32 N2 O8, overall=44.76, db=44.76, CAS ID=31282-07-2, KEGG ID=C02074, METLIN ID=64344 ]","CAS Number":"31282-07-2","ChEBI ID":"","Compound Name":"Raucaffricine","Ionization mode":"-","Mass":"572.2385","Retention Time":"1.256","Score":"44.76","KEGG ID":"C02074","MS1 Composite Spectrum":"(571.2313, 1247.85)(572.2398, 815.33)(573.2384, 1200.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H32 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Repaglinide","Annotations":"Repaglinide [ C27 H36 N2 O4, overall=70.01, db=70.01, KEGG ID=C07670, METLIN ID=43323 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Repaglinide","Ionization mode":"-","Mass":"452.2675","Retention Time":"1.262","Score":"70.01","KEGG ID":"C07670","MS1 Composite Spectrum":"(487.2369, 35028.36)(488.2403, 10423.67)(489.2376, 3683.03)(490.2394, 630.72)(451.2587, 1278.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H36 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rescinnamine -2.868","Annotations":"Rescinnamine [ C35 H42 N2 O9, overall=55.96, db=55.96, CAS ID=24815-24-5, KEGG ID=C06540, METLIN ID=3683 ]","CAS Number":"24815-24-5","ChEBI ID":"","Compound Name":"Rescinnamine -2.868","Ionization mode":"-","Mass":"680.2908","Retention Time":"2.868","Score":"55.96","KEGG ID":"C06540","MS1 Composite Spectrum":"(679.2836, 2423.62)(680.2889, 767.31)(681.2893, 738.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C35 H42 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"RG-14620","Annotations":"RG-14620 [ C14 H8 Cl2 N2, overall=62.97, db=62.97, CAS ID=136831-49-7, METLIN ID=45245 ]","CAS Number":"136831-49-7","ChEBI ID":"","Compound Name":"RG-14620","Ionization mode":"-","Mass":"334.0295","Retention Time":"2.884","Score":"62.97","KEGG ID":"","MS1 Composite Spectrum":"(333.0223, 1871.1)(334.0247, 712.61)(335.0132, 1035.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H8 Cl2 N2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Rhipocephalin -1.191","Annotations":"Rhipocephalin [ C21 H28 O6, overall=65.19, db=65.19, CAS ID=71135-78-9, KEGG ID=C09714, METLIN ID=67902 ]","CAS Number":"71135-78-9","ChEBI ID":"","Compound Name":"Rhipocephalin -1.191","Ionization mode":"-","Mass":"376.1859","Retention Time":"1.191","Score":"65.19","KEGG ID":"C09714","MS1 Composite Spectrum":"(375.1786, 2591.83)(376.1854, 640.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H28 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Risperidone -1.016","Annotations":"Risperidone [ C23 H27 F N4 O2, overall=80.58, db=80.58, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ]","CAS Number":"106266-06-2","ChEBI ID":"","Compound Name":"Risperidone -1.016","Ionization mode":"-","Mass":"470.2337","Retention Time":"1.016","Score":"80.58","KEGG ID":"C07238","MS1 Composite Spectrum":"(939.4592, 2588.1)(940.4631, 1551.47)(469.2264, 141010.75)(470.2295, 39614.28)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 F N4 O2","Frequency":"1","HMP ID":"HMDB05020","LMP ID":""},{"Metabolite":"Ritanserin","Annotations":"Ritanserin [ C27 H25 F2 N3 O S, overall=66.06, db=66.06, CAS ID=87051-43-2, METLIN ID=44353 ]","CAS Number":"87051-43-2","ChEBI ID":"","Compound Name":"Ritanserin","Ionization mode":"-","Mass":"537.1903","Retention Time":"6.056","Score":"66.06","KEGG ID":"","MS1 Composite Spectrum":"(536.183, 2756.07)(537.1867, 1032.09)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H25 F2 N3 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ro 31-7549","Annotations":"Ro 31-7549 [ C24 H22 N4 O2, overall=61.19, db=61.19, CAS ID=138516-31-1, METLIN ID=45539 ]","CAS Number":"138516-31-1","ChEBI ID":"","Compound Name":"Ro 31-7549","Ionization mode":"-","Mass":"444.1809","Retention Time":"1.288","Score":"61.19","KEGG ID":"","MS1 Composite Spectrum":"(443.1736, 1487.64)(444.1777, 615.63)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H22 N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Robustin methyl ether","Annotations":"Robustin methyl ether [ C23 H20 O7, overall=69.66, db=69.66, Lipid ID=LMPK12160029, METLIN ID=53203 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Robustin methyl ether","Ionization mode":"-","Mass":"408.1222","Retention Time":"0.808","Score":"69.66","KEGG ID":"","MS1 Composite Spectrum":"(407.1149, 2347.27)(408.1196, 709.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H20 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12160029"},{"Metabolite":"Rosmarinine","Annotations":"Rosmarinine [ C18 H27 N O6, overall=46.68, db=46.68, CAS ID=520-65-0, KEGG ID=C10380, METLIN ID=68291 ]","CAS Number":"520-65-0","ChEBI ID":"","Compound Name":"Rosmarinine","Ionization mode":"-","Mass":"353.184","Retention Time":"2.208","Score":"46.68","KEGG ID":"C10380","MS1 Composite Spectrum":"(388.1538, 2172.04)(352.1761, 1587.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H27 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"S-(Phenylacetothiohydroximoyl)-L-cysteine","Annotations":"S-(Phenylacetothiohydroximoyl)-L-cysteine [ C11 H14 N2 O3 S, overall=46.33, db=46.33, CAS ID=, KEGG ID=C17237, METLIN ID=64520 ]","CAS Number":"","ChEBI ID":"","Compound Name":"S-(Phenylacetothiohydroximoyl)-L-cysteine","Ionization mode":"-","Mass":"254.0743","Retention Time":"1.198","Score":"46.33","KEGG ID":"C17237","MS1 Composite Spectrum":"(253.067, 1802.03)(254.0704, 679.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H14 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Salicyluric acid","Annotations":"Salicyluric acid [ C9 H9 N O4, overall=31.85, db=31.85, CAS ID=487-54-7, KEGG ID=C07588, METLIN ID=617, HMP ID=HMDB00840 ]","CAS Number":"487-54-7","ChEBI ID":"","Compound Name":"Salicyluric acid","Ionization mode":"-","Mass":"195.0512","Retention Time":"6.126","Score":"31.85","KEGG ID":"C07588","MS1 Composite Spectrum":"(194.0436, 655.75)(240.0494, 3193.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H9 N O4","Frequency":"1","HMP ID":"HMDB00840","LMP ID":""},{"Metabolite":"Salvarsan","Annotations":"Salvarsan [ C12 H12 As2 N2 O2, overall=54.81, db=54.81, CAS ID=139-93-5, KEGG ID=C11744, METLIN ID=69193 ]","CAS Number":"139-93-5","ChEBI ID":"","Compound Name":"Salvarsan","Ionization mode":"-","Mass":"425.9535","Retention Time":"2.225","Score":"54.81","KEGG ID":"C11744","MS1 Composite Spectrum":"(424.9462, 1802.19)(425.9521, 704.94)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 As2 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sarin","Annotations":"Sarin [ C4 H10 F O2 P, overall=22.97, db=22.97, CAS ID=107-44-8, KEGG ID=C11764, METLIN ID=69203 ]","CAS Number":"107-44-8","ChEBI ID":"","Compound Name":"Sarin","Ionization mode":"-","Mass":"200.0625","Retention Time":"2.152","Score":"22.97","KEGG ID":"C11764","MS1 Composite Spectrum":"(399.1145, 563.86)(199.0556, 1851.66)(200.0629, 716.38)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H10 F O2 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sarmentosin epoxide -6.139","Annotations":"Sarmentosin epoxide [ C11 H17 N O8, overall=64.81, db=64.81, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ]","CAS Number":"81907-02-0","ChEBI ID":"","Compound Name":"Sarmentosin epoxide -6.139","Ionization mode":"-","Mass":"291.0951","Retention Time":"6.139","Score":"64.81","KEGG ID":"C08341","MS1 Composite Spectrum":"(290.0878, 4637.81)(291.088, 928.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H17 N O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"SB 216763","Annotations":"SB 216763 [ C19 H12 Cl2 N2 O2, overall=40.75, db=40.75, CAS ID=280744-09-4, METLIN ID=45234 ]","CAS Number":"280744-09-4","ChEBI ID":"","Compound Name":"SB 216763","Ionization mode":"-","Mass":"430.0465","Retention Time":"1.52","Score":"40.75","KEGG ID":"","MS1 Composite Spectrum":"(429.0393, 2555.07)(430.0407, 926.76)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H12 Cl2 N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Secnidazole","Annotations":"Secnidazole [ C7 H11 N3 O3, overall=47.60, db=47.60, CAS ID=3366-95-8, METLIN ID=43554 ]","CAS Number":"3366-95-8","ChEBI ID":"","Compound Name":"Secnidazole","Ionization mode":"-","Mass":"185.0801","Retention Time":"6.679","Score":"47.6","KEGG ID":"","MS1 Composite Spectrum":"(184.0727, 2019.69)(244.0947, 811.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H11 N3 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol -1.274","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=54.33, db=54.33, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol -1.274","Ionization mode":"-","Mass":"498.1746","Retention Time":"1.274","Score":"54.33","KEGG ID":"C17484","MS1 Composite Spectrum":"(497.1673, 2021.92)(498.1678, 1270.35)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol -2.069","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=64.91, db=64.91, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol -2.069","Ionization mode":"-","Mass":"498.1741","Retention Time":"2.069","Score":"64.91","KEGG ID":"C17484","MS1 Composite Spectrum":"(497.1668, 4061.14)(498.1687, 1139.34)(499.1668, 918.92)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"sec-o-Glucosylhamaudol -2.092","Annotations":"sec-o-Glucosylhamaudol [ C21 H26 O10, overall=51.75, db=51.75, KEGG ID=C17484, METLIN ID=71727 ]","CAS Number":"","ChEBI ID":"","Compound Name":"sec-o-Glucosylhamaudol -2.092","Ionization mode":"-","Mass":"484.1586","Retention Time":"2.092","Score":"51.75","KEGG ID":"C17484","MS1 Composite Spectrum":"(483.1513, 1929.03)(484.1544, 834.61)(485.1446, 742.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 O10","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Seleno-L-methionine","Annotations":"Seleno-L-methionine [ C5 H11 N O2 Se, overall=49.77, db=49.77, CAS ID=3211-76-5, KEGG ID=C05335, METLIN ID=63609, HMP ID=HMDB03966 ]","CAS Number":"3211-76-5","ChEBI ID":"","Compound Name":"Seleno-L-methionine","Ionization mode":"-","Mass":"237.0096","Retention Time":"1.047","Score":"49.77","KEGG ID":"C05335","MS1 Composite Spectrum":"(236.0023, 7910.66)(236.995, 2410.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H11 N O2 Se","Frequency":"1","HMP ID":"HMDB03966","LMP ID":""},{"Metabolite":"Ser-Ala-OH -2.709","Annotations":"Ser-Ala-OH [ C12 H14 N2 O7, overall=56.33, db=56.33, METLIN ID=64983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ala-OH -2.709","Ionization mode":"-","Mass":"344.0884","Retention Time":"2.709","Score":"56.33","KEGG ID":"","MS1 Composite Spectrum":"(343.0811, 3236.95)(344.0837, 701.03)(345.0812, 1284.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Asp-OH -2.391","Annotations":"Ser-Asp-OH [ C13 H14 N2 O9, overall=48.61, db=48.61, METLIN ID=65043 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Asp-OH -2.391","Ionization mode":"-","Mass":"342.0716","Retention Time":"2.391","Score":"48.61","KEGG ID":"","MS1 Composite Spectrum":"(341.0649, 2753.47)(342.0668, 1517.45)(387.0676, 530.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H14 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Gly-OH","Annotations":"Ser-Gly-OH [ C11 H12 N2 O7, overall=47.04, db=47.04, METLIN ID=65063 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Gly-OH","Ionization mode":"-","Mass":"284.0649","Retention Time":"2.393","Score":"47.04","KEGG ID":"","MS1 Composite Spectrum":"(283.058, 685.43)(343.0787, 2739.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Met-OH","Annotations":"Ser-Met-OH [ C14 H18 N2 O7 S, overall=69.56, db=69.56, METLIN ID=65183 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Met-OH","Ionization mode":"-","Mass":"404.0894","Retention Time":"2.61","Score":"69.56","KEGG ID":"","MS1 Composite Spectrum":"(403.0821, 4505.42)(404.084, 1272.86)(405.0805, 1676.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 N2 O7 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH -2.526","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=62.57, db=62.57, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -2.526","Ionization mode":"-","Mass":"360.082","Retention Time":"2.526","Score":"62.57","KEGG ID":"","MS1 Composite Spectrum":"(359.0748, 6297.13)(360.0783, 526.24)(361.0731, 2249.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Ser-OH -3.234","Annotations":"Ser-Ser-OH [ C12 H14 N2 O8, overall=62.43, db=62.43, METLIN ID=65143 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Ser-OH -3.234","Ionization mode":"-","Mass":"360.082","Retention Time":"3.234","Score":"62.43","KEGG ID":"","MS1 Composite Spectrum":"(359.0747, 7686.73)(360.0779, 1347.93)(361.073, 3289.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H14 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Ser-Thr-OH","Annotations":"Ser-Thr-OH [ C13 H16 N2 O8, overall=41.74, db=41.74, METLIN ID=65117 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ser-Thr-OH","Ionization mode":"-","Mass":"328.0859","Retention Time":"0.732","Score":"41.74","KEGG ID":"","MS1 Composite Spectrum":"(327.082, 1676.96)(373.0824, 1655.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H16 N2 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Shanzhiside","Annotations":"Shanzhiside [ C16 H24 O11, overall=86.26, db=86.26, KEGG ID=C17066, METLIN ID=71535 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Shanzhiside","Ionization mode":"-","Mass":"438.1371","Retention Time":"6.054","Score":"86.26","KEGG ID":"C17066","MS1 Composite Spectrum":"(437.1298, 11292.53)(438.1342, 2231.85)(439.139, 1142.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H24 O11","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Shihunine -4.832","Annotations":"Shihunine [ C12 H13 N O2, overall=62.46, db=62.46, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ]","CAS Number":"12/3/4031","ChEBI ID":"","Compound Name":"Shihunine -4.832","Ionization mode":"-","Mass":"249.1005","Retention Time":"4.832","Score":"62.46","KEGG ID":"C10615","MS1 Composite Spectrum":"(248.0932, 2499.36)(249.0951, 708.56)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H13 N O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Silver sulfadiazine","Annotations":"Silver sulfadiazine [ C10 H9 Ag N4 O2 S, overall=37.87, db=37.87, CAS ID=22199-08-2, KEGG ID=C07260, METLIN ID=2433 ]","CAS Number":"22199-08-2","ChEBI ID":"","Compound Name":"Silver sulfadiazine","Ionization mode":"-","Mass":"401.9585","Retention Time":"1.509","Score":"37.87","KEGG ID":"C07260","MS1 Composite Spectrum":"(400.9512, 2182.13)(401.9528, 848.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 Ag N4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Silver sulfadiazine -1.604","Annotations":"Silver sulfadiazine [ C10 H9 Ag N4 O2 S, overall=38.29, db=38.29, CAS ID=22199-08-2, KEGG ID=C07260, METLIN ID=2433 ]","CAS Number":"22199-08-2","ChEBI ID":"","Compound Name":"Silver sulfadiazine -1.604","Ionization mode":"-","Mass":"415.968","Retention Time":"1.604","Score":"38.29","KEGG ID":"C07260","MS1 Composite Spectrum":"(414.9607, 2172.17)(415.9627, 847.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H9 Ag N4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sinapic acid -1.259","Annotations":"Sinapic acid [ C11 H12 O5, overall=68.65, db=68.65, CAS ID=530-59-6, KEGG ID=C00482, METLIN ID=45738 ]","CAS Number":"530-59-6","ChEBI ID":"","Compound Name":"Sinapic acid -1.259","Ionization mode":"-","Mass":"224.0688","Retention Time":"1.259","Score":"68.65","KEGG ID":"C00482","MS1 Composite Spectrum":"(223.0612, 890.47)(269.0671, 4819.25)(270.0705, 1131.57)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H12 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Solasonine","Annotations":"Solasonine [ C45 H73 N O16, overall=59.01, db=59.01, CAS ID=19121-58-5, KEGG ID=C10824, METLIN ID=68609 ]","CAS Number":"19121-58-5","ChEBI ID":"","Compound Name":"Solasonine","Ionization mode":"-","Mass":"943.5203","Retention Time":"2.185","Score":"59.01","KEGG ID":"C10824","MS1 Composite Spectrum":"(942.513, 728.2)(943.5154, 602.45)(944.5113, 1032.52)","CompoundAlgo":"FindByMolecularFeature","Formula":"C45 H73 N O16","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sophoracoumestan A","Annotations":"Sophoracoumestan A [ C20 H14 O5, overall=75.94, db=75.94, Lipid ID=LMPK12090013, METLIN ID=48327 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Sophoracoumestan A","Ionization mode":"-","Mass":"334.0828","Retention Time":"3.356","Score":"75.94","KEGG ID":"","MS1 Composite Spectrum":"(333.0755, 3352.46)(334.0779, 640.16)","CompoundAlgo":"FindByMolecularFeature","Formula":"C20 H14 O5","Frequency":"1","HMP ID":"","LMP ID":"LMPK12090013"},{"Metabolite":"Spirolaurenone -2.211","Annotations":"Spirolaurenone [ C15 H23 Br O, overall=43.87, db=43.87, CAS ID=30925-25-8, KEGG ID=C17114, METLIN ID=71573 ]","CAS Number":"30925-25-8","ChEBI ID":"","Compound Name":"Spirolaurenone -2.211","Ionization mode":"-","Mass":"298.091","Retention Time":"2.211","Score":"43.87","KEGG ID":"C17114","MS1 Composite Spectrum":"(297.0837, 6178.16)(298.084, 969.81)(299.0873, 958.07)(357.1046, 1339.62)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H23 Br O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Spongipregnoloside C","Annotations":"Spongipregnoloside C [ C39 H62 O15, overall=39.40, db=39.40, Lipid ID=LMST02030219, METLIN ID=84309 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Spongipregnoloside C","Ionization mode":"-","Mass":"770.4041","Retention Time":"1.117","Score":"39.4","KEGG ID":"","MS1 Composite Spectrum":"(769.3969, 1353.21)(770.4001, 885.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C39 H62 O15","Frequency":"1","HMP ID":"","LMP ID":"LMST02030219"},{"Metabolite":"SQDG(16:0/16:1(13Z))","Annotations":"SQDG(16:0/16:1(13Z)) [ C41 H76 O12 S, overall=50.20, db=50.20, Lipid ID=LMGL05010008, METLIN ID=46644 ]","CAS Number":"","ChEBI ID":"","Compound Name":"SQDG(16:0/16:1(13Z))","Ionization mode":"-","Mass":"838.5149","Retention Time":"2.29","Score":"50.2","KEGG ID":"","MS1 Composite Spectrum":"(837.5076, 1242.85)(838.5062, 819.41)","CompoundAlgo":"FindByMolecularFeature","Formula":"C41 H76 O12 S","Frequency":"1","HMP ID":"","LMP ID":"LMGL05010008"},{"Metabolite":"ST638","Annotations":"ST638 [ C19 H18 N2 O3 S, overall=60.51, db=60.51, CAS ID=107761-24-0, METLIN ID=64816 ]","CAS Number":"107761-24-0","ChEBI ID":"","Compound Name":"ST638","Ionization mode":"-","Mass":"354.1027","Retention Time":"1.19","Score":"60.51","KEGG ID":"","MS1 Composite Spectrum":"(353.0954, 2879.2)(354.1045, 803.36)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H18 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Staurosporine","Annotations":"Staurosporine [ C28 H26 N4 O3, overall=62.97, db=62.97, CAS ID=62996-74-1, KEGG ID=C02079, METLIN ID=3307 ]","CAS Number":"62996-74-1","ChEBI ID":"","Compound Name":"Staurosporine","Ionization mode":"-","Mass":"466.2003","Retention Time":"1.854","Score":"62.97","KEGG ID":"C02079","MS1 Composite Spectrum":"(465.193, 1425.45)(466.1967, 703.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C28 H26 N4 O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Stealthin C","Annotations":"Stealthin C [ C18 H13 N O4, overall=76.89, db=76.89, CAS ID=, KEGG ID=C12392, METLIN ID=63770 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Stealthin C","Ionization mode":"-","Mass":"307.0827","Retention Time":"2.266","Score":"76.89","KEGG ID":"C12392","MS1 Composite Spectrum":"(306.0755, 3304.24)(307.0793, 691.77)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H13 N O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Stigmatellin A -0.969","Annotations":"Stigmatellin A [ C30 H42 O7, overall=70.54, db=70.54, CAS ID=91682-96-1, KEGG ID=C12148, METLIN ID=69323 ]","CAS Number":"91682-96-1","ChEBI ID":"","Compound Name":"Stigmatellin A -0.969","Ionization mode":"-","Mass":"514.2948","Retention Time":"0.969","Score":"70.54","KEGG ID":"C12148","MS1 Composite Spectrum":"(513.2875, 2580.13)(514.2909, 914.3)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H42 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sucralose -1.429","Annotations":"Sucralose [ C12 H19 Cl3 O8, overall=99.08, db=99.08, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ]","CAS Number":"56038-13-2","ChEBI ID":"","Compound Name":"Sucralose -1.429","Ionization mode":"-","Mass":"442.0198","Retention Time":"1.429","Score":"99.08","KEGG ID":"C12285","MS1 Composite Spectrum":"(441.0125, 70937.2)(442.0157, 10816.24)(443.0097, 71246.63)(444.013, 10820.05)(445.0073, 22246.42)(446.0099, 3840.38)(447.0062, 3088.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H19 Cl3 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfentrazone","Annotations":"Sulfentrazone [ C11 H10 Cl2 F2 N4 O3 S, overall=46.12, db=46.12, CAS ID=122836-35-5, KEGG ID=C11125, METLIN ID=68866 ]","CAS Number":"122836-35-5","ChEBI ID":"","Compound Name":"Sulfentrazone","Ionization mode":"-","Mass":"431.9911","Retention Time":"1.429","Score":"46.12","KEGG ID":"C11125","MS1 Composite Spectrum":"(430.9838, 146758.14)(431.9872, 19801.37)(432.9811, 182040.11)(433.9843, 24291.82)(434.9782, 87109.49)(435.9816, 12327.82)(436.9759, 19862.98)(437.9799, 2728.16)(438.9758, 1652.95)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H10 Cl2 F2 N4 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfinpyrazone sulfone","Annotations":"Sulfinpyrazone sulfone [ C23 H20 N2 O4 S, overall=56.40, db=56.40, CAS ID=1106-50-9, METLIN ID=522 ]","CAS Number":"1106-50-9","ChEBI ID":"","Compound Name":"Sulfinpyrazone sulfone","Ionization mode":"-","Mass":"466.1226","Retention Time":"2.203","Score":"56.4","KEGG ID":"","MS1 Composite Spectrum":"(465.1154, 2080.18)(466.1192, 1018.89)(467.1145, 1093.91)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H20 N2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfuric acid -2.122","Annotations":"Sulfuric acid [ H2 O4 S, overall=54.81, db=54.81, CAS ID=7664-93-9, KEGG ID=C00059, METLIN ID=3235 ]","CAS Number":"7664-93-9","ChEBI ID":"","Compound Name":"Sulfuric acid -2.122","Ionization mode":"-","Mass":"97.967","Retention Time":"2.122","Score":"54.81","KEGG ID":"C00059","MS1 Composite Spectrum":"(96.9598, 8549.23)(97.9643, 902.07)","CompoundAlgo":"FindByMolecularFeature","Formula":"H2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulfuric acid -7.742","Annotations":"Sulfuric acid [ H2 O4 S, overall=74.83, db=74.83, CAS ID=7664-93-9, KEGG ID=C00059, METLIN ID=3235 ]","CAS Number":"7664-93-9","ChEBI ID":"","Compound Name":"Sulfuric acid -7.742","Ionization mode":"-","Mass":"97.9673","Retention Time":"7.742","Score":"74.83","KEGG ID":"C00059","MS1 Composite Spectrum":"(96.96, 18123.33)(97.9599, 757.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"H2 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sulindac sulfone glucuronide","Annotations":"Sulindac sulfone glucuronide [ C26 H25 F O10 S, overall=49.96, db=49.96, CAS ID=60018-37-3, METLIN ID=2609 ]","CAS Number":"60018-37-3","ChEBI ID":"","Compound Name":"Sulindac sulfone glucuronide","Ionization mode":"-","Mass":"608.1392","Retention Time":"3.26","Score":"49.96","KEGG ID":"","MS1 Composite Spectrum":"(607.1319, 1438.09)(608.127, 885.85)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H25 F O10 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Sunitinib","Annotations":"Sunitinib [ C22 H27 F N4 O2, overall=47.62, db=47.62, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ]","CAS Number":"341031-54-7","ChEBI ID":"","Compound Name":"Sunitinib","Ionization mode":"-","Mass":"398.2139","Retention Time":"0.912","Score":"47.62","KEGG ID":"D06402","MS1 Composite Spectrum":"(397.2082, 1692.72)(443.21, 2058.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H27 F N4 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Surinamensin","Annotations":"Surinamensin [ C22 H28 O6, overall=64.81, db=64.81, CAS ID=68143-82-8, KEGG ID=C10888, METLIN ID=68658 ]","CAS Number":"68143-82-8","ChEBI ID":"","Compound Name":"Surinamensin","Ionization mode":"-","Mass":"194.0931","Retention Time":"1.203","Score":"64.81","KEGG ID":"C10888","MS1 Composite Spectrum":"(387.1802, 3509.9)(388.1815, 1140.12)(389.1916, 608.02)(193.0837, 1993.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Syringin","Annotations":"Syringin [ C17 H24 O9, overall=66.71, db=66.71, CAS ID=118-34-3, KEGG ID=C01533, METLIN ID=64181 ]","CAS Number":"118-34-3","ChEBI ID":"","Compound Name":"Syringin","Ionization mode":"-","Mass":"372.1422","Retention Time":"2.407","Score":"66.71","KEGG ID":"C01533","MS1 Composite Spectrum":"(371.135, 5706.57)(372.1357, 1550.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H24 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Syringomethyl Reserpate","Annotations":"Syringomethyl Reserpate [ C32 H38 N2 O9, overall=61.47, db=61.47, CAS ID=21432-74-6, METLIN ID=2257 ]","CAS Number":"21432-74-6","ChEBI ID":"","Compound Name":"Syringomethyl Reserpate","Ionization mode":"-","Mass":"640.2663","Retention Time":"1.429","Score":"61.47","KEGG ID":"","MS1 Composite Spectrum":"(639.259, 2211.07)(640.2595, 1022.84)(641.2605, 1407.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C32 H38 N2 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tafluprost (free acid)","Annotations":"Tafluprost (free acid) [ C22 H28 F2 O5, overall=23.30, db=23.30, CAS ID=209860-88-8, METLIN ID=44902 ]","CAS Number":"209860-88-8","ChEBI ID":"","Compound Name":"Tafluprost (free acid)","Ionization mode":"-","Mass":"410.1937","Retention Time":"1.116","Score":"23.3","KEGG ID":"","MS1 Composite Spectrum":"(409.1866, 709.14)(455.1919, 2962.32)(456.1997, 1245.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H28 F2 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Taurochenodeoxycholic acid 7-sulfate","Annotations":"Taurochenodeoxycholic acid 7-sulfate [ C26 H45 N O9 S2, overall=59.31, db=59.31, Lipid ID=LMST05020030, METLIN ID=57981 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Taurochenodeoxycholic acid 7-sulfate","Ionization mode":"-","Mass":"579.2534","Retention Time":"3.553","Score":"59.31","KEGG ID":"","MS1 Composite Spectrum":"(578.2461, 2287.0)(579.2499, 1225.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O9 S2","Frequency":"1","HMP ID":"","LMP ID":"LMST05020030"},{"Metabolite":"Tauroursocholic acid -3.87","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=68.05, db=68.05, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -3.87","Ionization mode":"-","Mass":"515.2912","Retention Time":"3.87","Score":"68.05","KEGG ID":"","MS1 Composite Spectrum":"(514.2839, 5427.45)(515.2873, 1749.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Tauroursocholic acid -3.912","Annotations":"Tauroursocholic acid [ C26 H45 N O7 S, overall=63.85, db=63.85, Lipid ID=LMST05040014, METLIN ID=57999 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tauroursocholic acid -3.912","Ionization mode":"-","Mass":"515.2906","Retention Time":"3.912","Score":"63.85","KEGG ID":"","MS1 Composite Spectrum":"(514.2833, 4657.1)(515.2862, 1631.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"C26 H45 N O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05040014"},{"Metabolite":"Terbacil","Annotations":"Terbacil [ C9 H13 Cl N2 O2, overall=34.67, db=34.67, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ]","CAS Number":"5902-51-2","ChEBI ID":"","Compound Name":"Terbacil","Ionization mode":"-","Mass":"216.0655","Retention Time":"6.05","Score":"34.67","KEGG ID":"C10963","MS1 Composite Spectrum":"(431.1213, 2204.39)(215.06, 1672.69)(275.0786, 3001.21)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H13 Cl N2 O2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tetragastrin","Annotations":"Tetragastrin [ C29 H36 N6 O6 S, overall=45.83, db=45.83, CAS ID=1947-37-1, METLIN ID=58310, HMP ID=HMDB05775 ]","CAS Number":"1947-37-1","ChEBI ID":"","Compound Name":"Tetragastrin","Ionization mode":"-","Mass":"656.2678","Retention Time":"2.12","Score":"45.83","KEGG ID":"","MS1 Composite Spectrum":"(655.2605, 1871.29)(656.264, 811.56)(657.2606, 792.48)","CompoundAlgo":"FindByMolecularFeature","Formula":"C29 H36 N6 O6 S","Frequency":"1","HMP ID":"HMDB05775","LMP ID":""},{"Metabolite":"Thalsimine","Annotations":"Thalsimine [ C38 H40 N2 O7, overall=56.90, db=56.90, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ]","CAS Number":"5525-36-0","ChEBI ID":"","Compound Name":"Thalsimine","Ionization mode":"-","Mass":"636.2836","Retention Time":"2.126","Score":"56.9","KEGG ID":"C09661","MS1 Composite Spectrum":"(635.2763, 1976.14)(636.2704, 1122.55)(637.2876, 1982.49)","CompoundAlgo":"FindByMolecularFeature","Formula":"C38 H40 N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Theophylline","Annotations":"Theophylline [ C7 H8 N4 O2, overall=57.94, db=57.94, CAS ID=58-55-9, KEGG ID=C07130, METLIN ID=1458, HMP ID=HMDB01889 ]","CAS Number":"58-55-9","ChEBI ID":"","Compound Name":"Theophylline","Ionization mode":"-","Mass":"180.0646","Retention Time":"1.514","Score":"57.94","KEGG ID":"C07130","MS1 Composite Spectrum":"(179.0573, 3287.91)(180.0613, 808.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H8 N4 O2","Frequency":"1","HMP ID":"HMDB01889","LMP ID":""},{"Metabolite":"Thiodiacetic acid -3.144","Annotations":"Thiodiacetic acid [ C4 H6 O4 S, overall=68.34, db=68.34, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ]","CAS Number":"123-93-3","ChEBI ID":"","Compound Name":"Thiodiacetic acid -3.144","Ionization mode":"-","Mass":"210.0201","Retention Time":"3.144","Score":"68.34","KEGG ID":"C14872","MS1 Composite Spectrum":"(209.0128, 4871.61)(210.0148, 660.18)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiodiacetic acid sulfoxide -2.327","Annotations":"Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=38.08, db=38.08, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ]","CAS Number":"33388-14-6","ChEBI ID":"","Compound Name":"Thiodiacetic acid sulfoxide -2.327","Ionization mode":"-","Mass":"165.992","Retention Time":"2.327","Score":"38.08","KEGG ID":"C14873","MS1 Composite Spectrum":"(164.9848, 4952.72)(165.9854, 998.44)","CompoundAlgo":"FindByMolecularFeature","Formula":"C4 H6 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thionazin","Annotations":"Thionazin [ C8 H13 N2 O3 P S, overall=68.18, db=68.18, CAS ID=297-97-2, KEGG ID=C19036, METLIN ID=72787 ]","CAS Number":"297-97-2","ChEBI ID":"","Compound Name":"Thionazin","Ionization mode":"-","Mass":"308.0589","Retention Time":"1.641","Score":"68.18","KEGG ID":"C19036","MS1 Composite Spectrum":"(307.0516, 2166.44)(308.0535, 755.36)(309.0507, 1079.06)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N2 O3 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thionazin -1.458","Annotations":"Thionazin [ C8 H13 N2 O3 P S, overall=32.40, db=32.40, CAS ID=297-97-2, KEGG ID=C19036, METLIN ID=72787 ]","CAS Number":"297-97-2","ChEBI ID":"","Compound Name":"Thionazin -1.458","Ionization mode":"-","Mass":"154.0284","Retention Time":"1.458","Score":"32.4","KEGG ID":"C19036","MS1 Composite Spectrum":"(307.0502, 1900.58)(153.0198, 1011.0)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H13 N2 O3 P S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiopurine -1.781","Annotations":"Thiopurine [ C5 H4 N4 S, overall=59.68, db=59.68, KEGG ID=C01756, METLIN ID=65646 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thiopurine -1.781","Ionization mode":"-","Mass":"198.0205","Retention Time":"1.781","Score":"59.68","KEGG ID":"C01756","MS1 Composite Spectrum":"(197.0132, 7269.61)(198.0119, 966.45)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H4 N4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thioridazine-2-sulfone-5-sulfoxide","Annotations":"Thioridazine-2-sulfone-5-sulfoxide [ C21 H26 N2 O3 S2, overall=57.21, db=57.21, CAS ID=106939-06-4, METLIN ID=2843 ]","CAS Number":"106939-06-4","ChEBI ID":"","Compound Name":"Thioridazine-2-sulfone-5-sulfoxide","Ionization mode":"-","Mass":"418.1388","Retention Time":"2.436","Score":"57.21","KEGG ID":"","MS1 Composite Spectrum":"(417.1316, 2190.64)(418.1287, 986.99)(419.1288, 948.64)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H26 N2 O3 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thiosulfic acid","Annotations":"Thiosulfic acid [ H2 O3 S2, overall=92.22, db=92.22, CAS ID=14383-50-7, KEGG ID=, METLIN ID=5260, HMP ID=HMDB00257 ]","CAS Number":"14383-50-7","ChEBI ID":"","Compound Name":"Thiosulfic acid","Ionization mode":"-","Mass":"173.9658","Retention Time":"5.451","Score":"92.22","KEGG ID":"","MS1 Composite Spectrum":"(172.9585, 7088.13)(173.9582, 399.14)(174.9569, 523.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"H2 O3 S2","Frequency":"1","HMP ID":"HMDB00257","LMP ID":""},{"Metabolite":"Thiosulfic acid -4.409","Annotations":"Thiosulfic acid [ H2 O3 S2, overall=65.04, db=65.04, CAS ID=14383-50-7, KEGG ID=, METLIN ID=5260, HMP ID=HMDB00257 ]","CAS Number":"14383-50-7","ChEBI ID":"","Compound Name":"Thiosulfic acid -4.409","Ionization mode":"-","Mass":"173.9655","Retention Time":"4.409","Score":"65.04","KEGG ID":"","MS1 Composite Spectrum":"(172.9582, 984.72)(173.9583, 744.39)(174.9558, 1037.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"H2 O3 S2","Frequency":"1","HMP ID":"HMDB00257","LMP ID":""},{"Metabolite":"Thiosulfic acid -5.493","Annotations":"Thiosulfic acid [ H2 O3 S2, overall=63.73, db=63.73, CAS ID=14383-50-7, KEGG ID=, METLIN ID=5260, HMP ID=HMDB00257 ]","CAS Number":"14383-50-7","ChEBI ID":"","Compound Name":"Thiosulfic acid -5.493","Ionization mode":"-","Mass":"173.9657","Retention Time":"5.493","Score":"63.73","KEGG ID":"","MS1 Composite Spectrum":"(172.9584, 7523.31)(173.958, 399.05)","CompoundAlgo":"FindByMolecularFeature","Formula":"H2 O3 S2","Frequency":"1","HMP ID":"HMDB00257","LMP ID":""},{"Metabolite":"Thr Gly Cys","Annotations":"Thr Gly Cys [ C9 H17 N3 O5 S, overall=56.37, db=56.37, METLIN ID=21751 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Gly Cys","Ionization mode":"-","Mass":"325.0951","Retention Time":"3.008","Score":"56.37","KEGG ID":"","MS1 Composite Spectrum":"(324.0879, 1849.77)(325.089, 767.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C9 H17 N3 O5 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr Leu -6.51","Annotations":"Thr Leu [ C10 H20 N2 O4, overall=72.89, db=72.89, METLIN ID=24000 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr Leu -6.51","Ionization mode":"-","Mass":"232.142","Retention Time":"6.51","Score":"72.89","KEGG ID":"","MS1 Composite Spectrum":"(231.1348, 4474.54)(232.1399, 803.04)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H20 N2 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thr-Phe4Cl-OH","Annotations":"Thr-Phe4Cl-OH [ C19 H19 Cl N2 O7, overall=49.37, db=49.37, METLIN ID=64978 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Thr-Phe4Cl-OH","Ionization mode":"-","Mass":"468.0914","Retention Time":"0.892","Score":"49.37","KEGG ID":"","MS1 Composite Spectrum":"(467.0842, 3119.8)(468.0925, 1094.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C19 H19 Cl N2 O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Thymine","Annotations":"Thymine [ C5 H6 N2 O2, overall=68.96, db=68.96, 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":"126.0427","Retention Time":"1.42","Score":"68.96","KEGG ID":"C00178","MS1 Composite Spectrum":"(125.0354, 6078.2)(126.0398, 820.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C5 H6 N2 O2","Frequency":"1","HMP ID":"HMDB00262","LMP ID":""},{"Metabolite":"Tolylfluanid -2.33","Annotations":"Tolylfluanid [ C10 H13 Cl2 F N2 O2 S2, overall=30.33, db=30.33, CAS ID=731-27-1, KEGG ID=C18899, METLIN ID=72660 ]","CAS Number":"731-27-1","ChEBI ID":"","Compound Name":"Tolylfluanid -2.33","Ionization mode":"-","Mass":"195.9926","Retention Time":"2.33","Score":"30.33","KEGG ID":"C18899","MS1 Composite Spectrum":"(390.9788, 1430.6)(194.9835, 901.99)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H13 Cl2 F N2 O2 S2","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tos-Arg-CH2Cl","Annotations":"Tos-Arg-CH2Cl [ C13 H21 Cl N4 O2 S, overall=15.91, db=15.91, KEGG ID=C02087, METLIN ID=65713 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tos-Arg-CH2Cl","Ionization mode":"-","Mass":"332.111","Retention Time":"6.054","Score":"15.91","KEGG ID":"C02087","MS1 Composite Spectrum":"(367.0812, 17492.57)(368.0856, 2789.6)(369.0941, 1753.17)(331.1039, 1446.79)(391.1241, 2268.92)(392.1269, 978.61)(377.1082, 10931.16)(378.1131, 2215.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C13 H21 Cl N4 O2 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triazolidinonethione","Annotations":"Triazolidinonethione [ C12 H12 Br N3 O S, overall=54.41, db=54.41, KEGG ID=C10975, METLIN ID=68737 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triazolidinonethione","Ionization mode":"-","Mass":"385.0082","Retention Time":"3.109","Score":"54.41","KEGG ID":"C10975","MS1 Composite Spectrum":"(384.0009, 1883.25)(385.0042, 806.19)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H12 Br N3 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tridiphane -7.665","Annotations":"Tridiphane [ C10 H7 Cl5 O, overall=31.29, db=31.29, CAS ID=58138-08-2, KEGG ID=C19130, METLIN ID=72872 ]","CAS Number":"58138-08-2","ChEBI ID":"","Compound Name":"Tridiphane -7.665","Ionization mode":"-","Mass":"317.8975","Retention Time":"7.665","Score":"31.29","KEGG ID":"C19130","MS1 Composite Spectrum":"(316.8902, 8883.17)(317.8913, 2070.02)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H7 Cl5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trimeprazine sulfoxide","Annotations":"Trimeprazine sulfoxide [ C18 H22 N2 O S, overall=64.55, db=64.55, CAS ID=10071-07-5, METLIN ID=2943 ]","CAS Number":"10071-07-5","ChEBI ID":"","Compound Name":"Trimeprazine sulfoxide","Ionization mode":"-","Mass":"314.147","Retention Time":"2.388","Score":"64.55","KEGG ID":"","MS1 Composite Spectrum":"(313.1397, 3536.67)(314.1397, 789.29)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H22 N2 O S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triphenyl phosphate","Annotations":"Triphenyl phosphate [ C18 H15 O4 P, overall=37.32, db=37.32, CAS ID=115-86-6, KEGG ID=C14235, METLIN ID=69897 ]","CAS Number":"115-86-6","ChEBI ID":"","Compound Name":"Triphenyl phosphate","Ionization mode":"-","Mass":"386.0887","Retention Time":"2.412","Score":"37.32","KEGG ID":"C14235","MS1 Composite Spectrum":"(385.0814, 2258.97)(386.0842, 854.1)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H15 O4 P","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Triphyllin A","Annotations":"Triphyllin A [ C30 H40 O16, overall=36.64, db=36.64, Lipid ID=LMPK12020169, METLIN ID=47385 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Triphyllin A","Ionization mode":"-","Mass":"656.2286","Retention Time":"6.073","Score":"36.64","KEGG ID":"","MS1 Composite Spectrum":"(655.2213, 2845.1)(656.2219, 923.87)(657.2215, 1215.87)","CompoundAlgo":"FindByMolecularFeature","Formula":"C30 H40 O16","Frequency":"1","HMP ID":"","LMP ID":"LMPK12020169"},{"Metabolite":"Trp His His","Annotations":"Trp His His [ C23 H26 N8 O4, overall=70.63, db=70.63, METLIN ID=23155 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp His His","Ionization mode":"-","Mass":"538.2306","Retention Time":"2.54","Score":"70.63","KEGG ID":"","MS1 Composite Spectrum":"(537.2233, 6349.54)(538.2262, 2158.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H26 N8 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Met Leu -1.485","Annotations":"Trp Met Leu [ C22 H32 N4 O4 S, overall=60.08, db=60.08, METLIN ID=17890 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Met Leu -1.485","Ionization mode":"-","Mass":"448.2137","Retention Time":"1.485","Score":"60.08","KEGG ID":"","MS1 Composite Spectrum":"(447.2064, 1712.92)(448.2095, 739.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H32 N4 O4 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp Val Val","Annotations":"Trp Val Val [ C21 H30 N4 O4, overall=64.13, db=64.13, METLIN ID=23565 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp Val Val","Ionization mode":"-","Mass":"448.234","Retention Time":"1.219","Score":"64.13","KEGG ID":"","MS1 Composite Spectrum":"(447.2268, 3036.79)(448.2302, 819.01)(449.2293, 1141.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C21 H30 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp-HoPhe-OH -1.404","Annotations":"Trp-HoPhe-OH [ C27 H25 N3 O6, overall=42.15, db=42.15, METLIN ID=65352 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp-HoPhe-OH -1.404","Ionization mode":"-","Mass":"547.199","Retention Time":"1.404","Score":"42.15","KEGG ID":"","MS1 Composite Spectrum":"(546.1917, 1984.82)(547.1954, 1075.61)(548.2013, 612.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H25 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Trp-Met-OH","Annotations":"Trp-Met-OH [ C22 H23 N3 O6 S, overall=47.42, db=47.42, METLIN ID=65192 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Trp-Met-OH","Ionization mode":"-","Mass":"517.1535","Retention Time":"1.112","Score":"47.42","KEGG ID":"","MS1 Composite Spectrum":"(516.1463, 1181.04)(517.1521, 710.88)(518.1425, 15746.98)","CompoundAlgo":"FindByMolecularFeature","Formula":"C22 H23 N3 O6 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tuliposide A","Annotations":"Tuliposide A [ C11 H18 O8, overall=63.51, db=63.51, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ]","CAS Number":"19870-30-5","ChEBI ID":"","Compound Name":"Tuliposide A","Ionization mode":"-","Mass":"278.1","Retention Time":"2.565","Score":"63.51","KEGG ID":"C08561","MS1 Composite Spectrum":"(313.0704, 2643.65)(314.0733, 535.03)(315.0711, 1390.63)(277.09, 1366.79)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H18 O8","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyr Tyr Pro","Annotations":"Tyr Tyr Pro [ C23 H27 N3 O6, overall=61.02, db=61.02, METLIN ID=23115 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Tyr Tyr Pro","Ionization mode":"-","Mass":"441.1894","Retention Time":"6.075","Score":"61.02","KEGG ID":"","MS1 Composite Spectrum":"(440.1822, 2437.6)(441.1828, 910.46)","CompoundAlgo":"FindByMolecularFeature","Formula":"C23 H27 N3 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Tyramine glucuronide","Annotations":"Tyramine glucuronide [ C14 H19 N O7, overall=39.36, db=39.36, CAS ID=27972-85-6, KEGG ID=C03033, METLIN ID=61650, HMP ID=HMDB10328 ]","CAS Number":"27972-85-6","ChEBI ID":"","Compound Name":"Tyramine glucuronide","Ionization mode":"-","Mass":"313.1166","Retention Time":"2.385","Score":"39.36","KEGG ID":"C03033","MS1 Composite Spectrum":"(312.1093, 1753.2)(313.104, 674.72)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H19 N O7","Frequency":"1","HMP ID":"HMDB10328","LMP ID":""},{"Metabolite":"Tyramine-O-sulfate -3.109","Annotations":"Tyramine-O-sulfate [ C8 H11 N O4 S, overall=50.90, db=50.90, CAS ID=30223-92-8, METLIN ID=58408, HMP ID=HMDB06409 ]","CAS Number":"30223-92-8","ChEBI ID":"","Compound Name":"Tyramine-O-sulfate -3.109","Ionization mode":"-","Mass":"217.0411","Retention Time":"3.109","Score":"50.9","KEGG ID":"","MS1 Composite Spectrum":"(216.0338, 3886.38)(217.0309, 848.93)","CompoundAlgo":"FindByMolecularFeature","Formula":"C8 H11 N O4 S","Frequency":"1","HMP ID":"HMDB06409","LMP ID":""},{"Metabolite":"Ubiquinone","Annotations":"Ubiquinone [ C14 H18 O4, overall=62.47, db=62.47, CAS ID=727-81-1, KEGG ID=C00399, METLIN ID=6435, HMP ID=HMDB02012 ]","CAS Number":"727-81-1","ChEBI ID":"","Compound Name":"Ubiquinone","Ionization mode":"-","Mass":"250.1202","Retention Time":"1.392","Score":"62.47","KEGG ID":"C00399","MS1 Composite Spectrum":"(249.1129, 2656.24)(250.1137, 655.7)","CompoundAlgo":"FindByMolecularFeature","Formula":"C14 H18 O4","Frequency":"1","HMP ID":"HMDB02012","LMP ID":""},{"Metabolite":"UDP-4-dehydro-6-deoxy-D-glucose","Annotations":"UDP-4-dehydro-6-deoxy-D-glucose [ C15 H22 N2 O16 P2, overall=37.45, db=37.45, KEGG ID=C04089, METLIN ID=62919, HMP ID=HMDB12300 ]","CAS Number":"","ChEBI ID":"","Compound Name":"UDP-4-dehydro-6-deoxy-D-glucose","Ionization mode":"-","Mass":"594.0531","Retention Time":"1.42","Score":"37.45","KEGG ID":"C04089","MS1 Composite Spectrum":"(593.0458, 2120.59)(594.0578, 1435.84)(595.0442, 1717.55)","CompoundAlgo":"FindByMolecularFeature","Formula":"C15 H22 N2 O16 P2","Frequency":"1","HMP ID":"HMDB12300","LMP ID":""},{"Metabolite":"Unoprostone isopropyl ester -1.498","Annotations":"Unoprostone isopropyl ester [ C25 H44 O5, overall=60.57, db=60.57, CAS ID=120373-24-2, METLIN ID=45687 ]","CAS Number":"120373-24-2","ChEBI ID":"","Compound Name":"Unoprostone isopropyl ester -1.498","Ionization mode":"-","Mass":"470.323","Retention Time":"1.498","Score":"60.57","KEGG ID":"","MS1 Composite Spectrum":"(469.3158, 2066.6)(470.3195, 915.66)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H44 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Unoprostone isopropyl ester -1.534","Annotations":"Unoprostone isopropyl ester [ C25 H44 O5, overall=51.79, db=51.79, CAS ID=120373-24-2, METLIN ID=45687 ]","CAS Number":"120373-24-2","ChEBI ID":"","Compound Name":"Unoprostone isopropyl ester -1.534","Ionization mode":"-","Mass":"424.317","Retention Time":"1.534","Score":"51.79","KEGG ID":"","MS1 Composite Spectrum":"(423.3084, 636.24)(469.3155, 1478.55)(470.3178, 730.25)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H44 O5","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Urdamycin B","Annotations":"Urdamycin B [ C37 H44 O13, overall=40.61, db=40.61, CAS ID=104542-46-3, KEGG ID=C12406, METLIN ID=63789 ]","CAS Number":"104542-46-3","ChEBI ID":"","Compound Name":"Urdamycin B","Ionization mode":"-","Mass":"696.2829","Retention Time":"1.521","Score":"40.61","KEGG ID":"C12406","MS1 Composite Spectrum":"(695.2756, 2091.67)(696.2776, 1362.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C37 H44 O13","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Urothion -2.154","Annotations":"Urothion [ C11 H11 N5 O3 S2, overall=61.02, db=61.02, CAS ID=19295-31-9, METLIN ID=6653, HMP ID=HMDB02377 ]","CAS Number":"19295-31-9","ChEBI ID":"","Compound Name":"Urothion -2.154","Ionization mode":"-","Mass":"325.0304","Retention Time":"2.154","Score":"61.02","KEGG ID":"","MS1 Composite Spectrum":"(324.0231, 5444.23)(325.0236, 1140.71)","CompoundAlgo":"FindByMolecularFeature","Formula":"C11 H11 N5 O3 S2","Frequency":"1","HMP ID":"HMDB02377","LMP ID":""},{"Metabolite":"Ursodeoxycholic acid 3-sulfate","Annotations":"Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=37.78, db=37.78, Lipid ID=LMST05020033, METLIN ID=57983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ursodeoxycholic acid 3-sulfate","Ionization mode":"-","Mass":"472.2532","Retention Time":"1.247","Score":"37.78","KEGG ID":"","MS1 Composite Spectrum":"(471.2459, 1548.14)(472.249, 916.39)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020033"},{"Metabolite":"Ursodeoxycholic acid 3-sulfate -1.401","Annotations":"Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=38.03, db=38.03, Lipid ID=LMST05020033, METLIN ID=57983 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Ursodeoxycholic acid 3-sulfate -1.401","Ionization mode":"-","Mass":"472.2512","Retention Time":"1.401","Score":"38.03","KEGG ID":"","MS1 Composite Spectrum":"(471.2444, 2275.07)(517.2474, 1207.08)","CompoundAlgo":"FindByMolecularFeature","Formula":"C24 H40 O7 S","Frequency":"1","HMP ID":"","LMP ID":"LMST05020033"},{"Metabolite":"Val Trp Gly","Annotations":"Val Trp Gly [ C18 H24 N4 O4, overall=74.01, db=74.01, METLIN ID=20605 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Trp Gly","Ionization mode":"-","Mass":"360.1783","Retention Time":"1.707","Score":"74.01","KEGG ID":"","MS1 Composite Spectrum":"(359.171, 2832.0)(360.1752, 741.68)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Val Trp Gly -2.168","Annotations":"Val Trp Gly [ C18 H24 N4 O4, overall=76.68, db=76.68, METLIN ID=20605 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Val Trp Gly -2.168","Ionization mode":"-","Mass":"360.1783","Retention Time":"2.168","Score":"76.68","KEGG ID":"","MS1 Composite Spectrum":"(359.1711, 3971.09)(360.1732, 917.96)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H24 N4 O4","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valdecoxib","Annotations":"Valdecoxib [ C16 H14 N2 O3 S, overall=50.27, db=50.27, CAS ID=181695-72-7, METLIN ID=43886 ]","CAS Number":"181695-72-7","ChEBI ID":"","Compound Name":"Valdecoxib","Ionization mode":"-","Mass":"157.0367","Retention Time":"2.16","Score":"50.27","KEGG ID":"","MS1 Composite Spectrum":"(313.0672, 1482.31)(314.0681, 809.27)(156.0277, 926.14)","CompoundAlgo":"FindByMolecularFeature","Formula":"C16 H14 N2 O3 S","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valinopine","Annotations":"Valinopine [ C10 H17 N O6, overall=52.21, db=52.21, KEGG ID=C19976, METLIN ID=73463 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valinopine","Ionization mode":"-","Mass":"247.1055","Retention Time":"6.053","Score":"52.21","KEGG ID":"C19976","MS1 Composite Spectrum":"(246.098, 963.14)(292.1038, 2873.28)(293.1046, 1092.4)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H17 N O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Valiolone","Annotations":"Valiolone [ C7 H12 O6, overall=45.77, db=45.77, KEGG ID=C12113, METLIN ID=69312 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Valiolone","Ionization mode":"-","Mass":"192.0635","Retention Time":"2.557","Score":"45.77","KEGG ID":"C12113","MS1 Composite Spectrum":"(191.0555, 1538.4)(251.0806, 1232.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C7 H12 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Vinclozolin","Annotations":"Vinclozolin [ C12 H9 Cl2 N O3, overall=39.86, db=39.86, CAS ID=50471-44-8, KEGG ID=C10981, METLIN ID=68743 ]","CAS Number":"50471-44-8","ChEBI ID":"","Compound Name":"Vinclozolin","Ionization mode":"-","Mass":"284.9939","Retention Time":"6.236","Score":"39.86","KEGG ID":"C10981","MS1 Composite Spectrum":"(283.9866, 3574.66)(284.9884, 1067.17)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H9 Cl2 N O3","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Vindoline","Annotations":"Vindoline [ C25 H32 N2 O6, overall=62.49, db=62.49, CAS ID=2182-14-1, KEGG ID=C01626, METLIN ID=64330 ]","CAS Number":"2182-14-1","ChEBI ID":"","Compound Name":"Vindoline","Ionization mode":"-","Mass":"502.232","Retention Time":"2.193","Score":"62.49","KEGG ID":"C01626","MS1 Composite Spectrum":"(501.2247, 2565.8)(502.2277, 1193.34)","CompoundAlgo":"FindByMolecularFeature","Formula":"C25 H32 N2 O6","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Volkenin","Annotations":"Volkenin [ C12 H17 N O7, overall=47.56, db=47.56, CAS ID=66575-40-4, KEGG ID=C08344, METLIN ID=66922 ]","CAS Number":"66575-40-4","ChEBI ID":"","Compound Name":"Volkenin","Ionization mode":"-","Mass":"287.101","Retention Time":"2.396","Score":"47.56","KEGG ID":"C08344","MS1 Composite Spectrum":"(322.0715, 992.47)(286.0931, 1657.12)","CompoundAlgo":"FindByMolecularFeature","Formula":"C12 H17 N O7","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Wightin -2.09","Annotations":"Wightin [ C18 H16 O7, overall=76.32, db=76.32, Lipid ID=LMPK12111307, METLIN ID=49731 ]","CAS Number":"","ChEBI ID":"","Compound Name":"Wightin -2.09","Ionization mode":"-","Mass":"344.0895","Retention Time":"2.09","Score":"76.32","KEGG ID":"","MS1 Composite Spectrum":"(343.0818, 3117.13)(344.085, 739.76)(345.0881, 529.91)(403.1048, 730.13)","CompoundAlgo":"FindByMolecularFeature","Formula":"C18 H16 O7","Frequency":"1","HMP ID":"","LMP ID":"LMPK12111307"},{"Metabolite":"Xylobiose","Annotations":"Xylobiose [ C10 H18 O9, overall=62.84, db=62.84, CAS ID=6860-47-5, KEGG ID=C01630, METLIN ID=65624 ]","CAS Number":"6860-47-5","ChEBI ID":"","Compound Name":"Xylobiose","Ionization mode":"-","Mass":"282.096","Retention Time":"1.981","Score":"62.84","KEGG ID":"C01630","MS1 Composite Spectrum":"(281.0888, 4372.7)(282.0823, 825.9)","CompoundAlgo":"FindByMolecularFeature","Formula":"C10 H18 O9","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"zeleplon","Annotations":"zeleplon [ C17 H15 N5 O, overall=68.71, db=68.71, CAS ID=151319-34-5, KEGG ID=D00530, METLIN ID=85038 ]","CAS Number":"151319-34-5","ChEBI ID":"","Compound Name":"zeleplon","Ionization mode":"-","Mass":"351.1323","Retention Time":"0.834","Score":"68.71","KEGG ID":"D00530","MS1 Composite Spectrum":"(350.125, 2795.98)(351.1321, 785.42)","CompoundAlgo":"FindByMolecularFeature","Formula":"C17 H15 N5 O","Frequency":"1","HMP ID":"","LMP ID":""},{"Metabolite":"Zygadenine -1.523","Annotations":"Zygadenine [ C27 H43 N O7, overall=39.44, db=39.44, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ]","CAS Number":"545-45-9","ChEBI ID":"","Compound Name":"Zygadenine -1.523","Ionization mode":"-","Mass":"493.303","Retention Time":"1.523","Score":"39.44","KEGG ID":"C10831","MS1 Composite Spectrum":"(492.2957, 2586.52)(493.3078, 1625.8)","CompoundAlgo":"FindByMolecularFeature","Formula":"C27 H43 N O7","Frequency":"1","HMP ID":"","LMP ID":""}]
}

}