{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001218","ANALYSIS_ID":"AN002031","VERSION":"1","CREATED_ON":"July 19, 2019, 5:18 pm"},

"PROJECT":{"PROJECT_TITLE":"Wild type versus TRACK Mice on regular chow and Vitamin A deprived diet","PROJECT_TYPE":"MS-based metabolite profiling","PROJECT_SUMMARY":"Kidney cortex tissue from wild type mice and transgenic TRACK (TRAnsgenic Cancer of the Kidney) mice fed on a regular chow or vitamin A deprived diet were analyzed","INSTITUTE":"Weill Cornell Medicine","DEPARTMENT":"Pharmacology","LABORATORY":"Gudas/Gross laboratory","LAST_NAME":"Chen","FIRST_NAME":"Quiying","ADDRESS":"1300 York Ave","EMAIL":"qic2005@med.cornell.edu","PHONE":"212-746-6250","CONTRIBUTORS":"Johannes van der Mijn, Quiying Chen, Francesca Khani, Steven S. Gross, David M. Nanus, Lorraine J. Gudas"},

"STUDY":{"STUDY_TITLE":"Wild type versus TRACK Mice on regular chow and Vitamin A deprived diet","STUDY_TYPE":"MS-based metabolite profiling","STUDY_SUMMARY":"Kidney cortex tissue of wild type and TRACK (transgenic cancer of the kidney) mice fed on a regular chow or vitamin A deprived diet were analyzed","INSTITUTE":"weill cornell medicine","DEPARTMENT":"Pharmacology","LABORATORY":"Gudas/Gross","LAST_NAME":"Chen","FIRST_NAME":"Quiying","ADDRESS":"1300 York Ave","EMAIL":"qic2005@med.cornell.edu","PHONE":"212-746-6250","NUM_GROUPS":"4","TOTAL_SUBJECTS":"16","NUM_MALES":"16"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090","GENOTYPE_STRAIN":"C57BL/6","AGE_OR_AGE_RANGE":"24 weeks","WEIGHT_OR_WEIGHT_RANGE":"20-30 gram","GENDER":"Male","ANIMAL_HOUSING":"Research Animal Resource Center of Weill Cornell Medicine","ANIMAL_FEED":"regular chow (#88406, Harlan, Madison, WI) or VA-deficient diet (#88407, Harlan)","ANIMAL_WATER":"regular water"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"track1",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"track2",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"track3",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"track4",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"track-VAd1",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"track-VAd2",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"track-VAd3",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"track-VAd4",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"wt1",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"wt2",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"wt3",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"wt4",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"WT-VAd1",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"WT-VAd2",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"WT-VAd3",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"WT-VAd4",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"rqc1",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"qc1",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"qc2",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"qc3",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"qc4",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"qc5",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Negative"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"p_track1",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"p_track2",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"p_track3",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"p_track4",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"P_track-VAd1",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"P_track-VAd2",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"P_track-VAd3",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"constitutively_activ_HIF1α",
"Sample ID":"P_track-VAd4",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"P_wt1",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"P_wt2",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"P_wt3",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"P_wt4",
"Factors":{"Treatment":"Control-chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"p_WT-VAd1",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"p_WT-VAd2",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"p_WT-VAd3",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Wildtype",
"Sample ID":"p_WT-VAd4",
"Factors":{"Treatment":"Vitamin A deficent -chow"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"p_rqc1",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"p_rqc2",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"p_rqc3",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"p_rqc4",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"p_rqc5",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Positive"}
},
{
"Subject ID":"Pooled quality Control sample",
"Sample ID":"p_rqc6",
"Factors":{"Treatment":"N/A"},
"Additional sample data":{"Ion Mode":"Positive"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Pieces of organ tissue were snap-frozen in liquid nitrogen","SAMPLE_TYPE":"Kidney"},

"TREATMENT":{"TREATMENT_SUMMARY":"After weaning for 2 weeks all mice were randomized to a Vitamin A (VA) sufficient regular chow (#88406, Harlan, Madison, WI) or VA-deficient diet (#88407, Harlan). Mice were sacrificed by cervical dislocation after 24 weeks to harvest the organs.","TREATMENT":"vitamin A deficient diet (#88407, Harlan)","TREATMENT_COMPOUND":"chow diet","TREATMENT_ROUTE":"oral","TREATMENT_DOSE":"ad libitum","TREATMENT_DOSEDURATION":"24 weeks","TREATMENT_VEHICLE":"none","ANIMAL_VET_TREATMENTS":"none","ANIMAL_FASTING":"Mice were fasted overnight prior to sacrifice"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"After washes in cold PBS, samples were lysed by three cycles of bead-beating in 80% -70 ᵒC methanol: water using a tissue lyser cell disrupter. Proteins were removed from the extraction mixture by centrifugation to yield the metabolites for analysis. The metabolites were dried in a speed-vac, and stored at -80 ᵒC. Prior to measurement, the metabolites were solubilized in 0.2 M NaOH and subsequently analyzed by LC/MS and LC MS/MS"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Aqueous Normal Phase","CHROMATOGRAPHY_TYPE":"Normal phase","INSTRUMENT_NAME":"Agilent 6550","COLUMN_NAME":"Cogent Diamond Hydrideâ„¢ HPLC columns, MicroSolv Technology Corporation","FLOW_GRADIENT":"linear","FLOW_RATE":"0.4ml/min","COLUMN_TEMPERATURE":"25","SOLVENT_A":"50% IPA","SOLVENT_B":"90%ACN"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6550 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"MS only molecular feature extraction Agilent MassProfinder 8.0"},

"MS_METABOLITE_DATA":{
"Units":"Peak Area",

"Data":[{"Metabolite":"2-Ketobutyric Acid","track1":"2322403.484","track2":"","track3":"","track4":"574974.4929","track-VAd1":"750321.3928","track-VAd2":"221244.6133","track-VAd3":"1312208.927","track-VAd4":"942391.8808","wt1":"3142180.866","wt2":"","wt3":"72424.60778","wt4":"","WT-VAd1":"","WT-VAd2":"","WT-VAd3":"","WT-VAd4":"921627.3685"},{"Metabolite":"Taurocholic Acid","track1":"4487418.65","track2":"745297.6187","track3":"415243.3823","track4":"266413.2248","track-VAd1":"30480353.43","track-VAd2":"6066384.548","track-VAd3":"820407.6634","track-VAd4":"340178.6263","wt1":"3951861.417","wt2":"1112154.083","wt3":"2025004.201","wt4":"217776.3104","WT-VAd1":"646836.4063","WT-VAd2":"338982.0438","WT-VAd3":"399902.4493","WT-VAd4":"2068494.187"},{"Metabolite":"Butyric 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ID":"C00015"},{"Metabolite":"Uridine","Mass":"244.0701","Retention times":"1.67","Formula":"C9H12N2O6","CAS ID":"58-96-8","HMP":"HMDB00296","KEGG ID":"C00299"},{"Metabolite":"Uracil","Mass":"112.0274","Retention times":"1.5","Formula":"C4H4N2O2","CAS ID":"66-22-8","HMP":"HMDB00300","KEGG ID":"C00106"},{"Metabolite":"Udp-Galactose","Mass":"566.0548","Retention times":"6.45","Formula":"C15H24N2O17P2","CAS ID":"2956-16-3","HMP":"HMDB00302","KEGG ID":"C00052"},{"Metabolite":"2-Hydroxy-3-Methylpentanoic Acid","Mass":"132.079","Retention times":"1.51","Formula":"C6H12O3","CAS ID":"","HMP":"HMDB00317","KEGG ID":""},{"Metabolite":"3-Hydroxymethylglutaric Acid (Hmg)","Mass":"162.0537","Retention times":"6.87","Formula":"C6H10O5","CAS ID":"503-49-1","HMP":"HMDB00355","KEGG ID":"C03761"},{"Metabolite":"2-Phosphoglyceric Acid","Mass":"185.9936","Retention times":"10.37","Formula":"C3H7O7P","CAS ID":"","HMP":"HMDB00362","KEGG ID":""},{"Metabolite":"2-Methylmalate","Mass":"148.0381","Retention times":"6.82","Formula":"C5H8O5","CAS ID":"2306-22-1","HMP":"HMDB00426","KEGG ID":"C00815"},{"Metabolite":"2-Hydroxyglutarate (2-Hg)","Mass":"148.0381","Retention times":"6.82","Formula":"C5H8O5","CAS ID":"","HMP":"HMDB00428","KEGG ID":""},{"Metabolite":"Estradiol-17Alpha","Mass":"272.1832","Retention times":"1.23","Formula":"C18H24O2","CAS ID":"57-91-0","HMP":"HMDB00429","KEGG ID":"C02537"},{"Metabolite":"3-Hydroxyphenylacetic Acid","Mass":"152.0478","Retention times":"1.14","Formula":"C8H8O3","CAS ID":"621-37-4","HMP":"HMDB00440","KEGG ID":"C05593"},{"Metabolite":"Adipic Acid","Mass":"146.0466","Retention times":"8.61","Formula":"C6H10O4","CAS ID":"124-04-9","HMP":"HMDB00448","KEGG ID":"C06104"},{"Metabolite":"Dl-5-Hydroxylysine","Mass":"162.0979","Retention times":"23.89","Formula":"C6H14N2O3","CAS ID":"13204-98-3","HMP":"HMDB00450","KEGG ID":"C01211"},{"Metabolite":"Dimethylglycine","Mass":"103.0637","Retention times":"7.72","Formula":"C4H9NO2","CAS ID":"1492-24-6","HMP":"HMDB00452","KEGG ID":"C02356"},{"Metabolite":"3-Methylhistidine","Mass":"169.0859","Retention times":"10.93","Formula":"C7H11N3O2","CAS ID":"368-16-1","HMP":"HMDB00479","KEGG ID":"C01152"},{"Metabolite":"Caprylic Acid","Mass":"144.115","Retention times":"1.62","Formula":"C8H16O2","CAS ID":"124-07-2","HMP":"HMDB00482","KEGG ID":"C06423"},{"Metabolite":"3-Methyl-2-Oxopentanoic Acid","Mass":"130.0632","Retention times":"1.17","Formula":"C6H10O3","CAS ID":"1460-34-0","HMP":"HMDB00491","KEGG ID":"C00671"},{"Metabolite":"Ribitol","Mass":"152.0688","Retention times":"3.04","Formula":"C5H12O5","CAS ID":"488-81-3","HMP":"HMDB00508","KEGG ID":"C00474"},{"Metabolite":"2-Aminoadipic Acid","Mass":"161.0697","Retention times":"9.07","Formula":"C6H11NO4","CAS ID":"542-32-5","HMP":"HMDB00510","KEGG ID":"C00956"},{"Metabolite":"N-Acetylphenylalanine","Mass":"207.0894","Retention times":"1.97","Formula":"C11H13NO3","CAS ID":"2018-61-3","HMP":"HMDB00512","KEGG ID":"C03519"},{"Metabolite":"5-Hydroxyhexanoic Acid","Mass":"132.0789","Retention times":"3.49","Formula":"C6H12O3","CAS ID":"","HMP":"HMDB00525","KEGG ID":""},{"Metabolite":"5A-Allotetrahydrocortisol","Mass":"366.2511","Retention times":"1.04","Formula":"C21H34O5","CAS ID":"302-91-0","HMP":"HMDB00526","KEGG ID":""},{"Metabolite":"Dihydroorotic Acid","Mass":"158.0446","Retention times":"1.74","Formula":"C5H6N2O4","CAS ID":"5988-19-2","HMP":"HMDB00528","KEGG ID":"C00337"},{"Metabolite":"N-Acetylglycine","Mass":"117.043","Retention times":"4.56","Formula":"C4H7NO3","CAS ID":"543-24-8","HMP":"HMDB00532","KEGG ID":""},{"Metabolite":"Methylglutarylcarnitine","Mass":"261.133","Retention times":"12.46","Formula":"C11H19NO6","CAS ID":"","HMP":"HMDB00552","KEGG ID":""},{"Metabolite":"Beta-Carotene","Mass":"536.4319","Retention times":"1.07","Formula":"C40H56","CAS ID":"7235-40-7","HMP":"HMDB00561","KEGG ID":"C02094"},{"Metabolite":"L-Cysteine","Mass":"121.0204","Retention times":"6.74","Formula":"C3H7NO2S","CAS ID":"52-90-4","HMP":"HMDB00574","KEGG ID":"C00097"},{"Metabolite":"Cholic Acid","Mass":"408.2875","Retention times":"3.43","Formula":"C24H40O5","CAS ID":"81-25-4","HMP":"HMDB00619","KEGG ID":"C00695"},{"Metabolite":"Ethylmalonic Acid","Mass":"132.0422","Retention times":"1.93","Formula":"C5H8O4","CAS ID":"601-75-2","HMP":"HMDB00622","KEGG ID":""},{"Metabolite":"Gluconic Acid","Mass":"196.0588","Retention times":"3.37","Formula":"C6H12O7","CAS ID":"526-95-4","HMP":"HMDB00625","KEGG ID":"C00257"},{"Metabolite":"Citraconic Acid","Mass":"130.027","Retention times":"1.31","Formula":"C5H6O4","CAS ID":"498-23-7","HMP":"HMDB00634","KEGG ID":"C02226"},{"Metabolite":"Galactaric Acid","Mass":"210.0378","Retention times":"7.35","Formula":"C6H10O8","CAS ID":"526-99-8","HMP":"HMDB00639","KEGG ID":"C00879"},{"Metabolite":"L-Glutamine","Mass":"146.07","Retention times":"8.58","Formula":"C5H10N2O3","CAS ID":"56-85-9","HMP":"HMDB00641","KEGG ID":"C00064"},{"Metabolite":"Cholesterol Sulfate","Mass":"466.3122","Retention times":"0.65","Formula":"C27H46O4S","CAS ID":"1256-86-6","HMP":"HMDB00653","KEGG ID":"C18043"},{"Metabolite":"Fructose","Mass":"180.0639","Retention times":"2.42","Formula":"C6H12O6","CAS ID":"57-48-7","HMP":"HMDB00660","KEGG ID":"C00095"},{"Metabolite":"Glutaric Acid","Mass":"132.0436","Retention times":"7.92","Formula":"C5H8O4","CAS ID":"110-94-1","HMP":"HMDB00661","KEGG ID":"C00489"},{"Metabolite":"Linoleic Acid","Mass":"280.2408","Retention times":"1.07","Formula":"C18H32O2","CAS ID":"60-33-3","HMP":"HMDB00673","KEGG ID":"C01595"},{"Metabolite":"Indoxyl Sulfate","Mass":"213.0105","Retention times":"0.67","Formula":"C8H7NO4S","CAS ID":"2642-37-7","HMP":"HMDB00682","KEGG ID":""},{"Metabolite":"Kynurenine","Mass":"208.0854","Retention times":"5.73","Formula":"C10H12N2O3","CAS ID":"2922-83-0","HMP":"HMDB00684","KEGG ID":"C00328"},{"Metabolite":"Leucine","Mass":"131.0951","Retention times":"6.41","Formula":"C6H13NO2","CAS ID":"328-39-2","HMP":"HMDB00687","KEGG ID":"C00123"},{"Metabolite":"Malonic Acid","Mass":"104.0112","Retention times":"3.25","Formula":"C3H4O4","CAS ID":"141-82-2","HMP":"HMDB00691","KEGG ID":"C00383"},{"Metabolite":"Methionine","Mass":"149.0518","Retention times":"6.43","Formula":"C5H11NO2S","CAS ID":"63-68-3","HMP":"HMDB00696","KEGG ID":"C00073"},{"Metabolite":"Hexanoylglycine","Mass":"173.106","Retention times":"2.15","Formula":"C8H15NO3","CAS ID":"","HMP":"HMDB00701","KEGG ID":""},{"Metabolite":"Hippuric Acid","Mass":"179.0582","Retention times":"1.93","Formula":"C9H9NO3","CAS ID":"495-69-2","HMP":"HMDB00714","KEGG ID":"C01586"},{"Metabolite":"Kynurenic Acid","Mass":"189.0439","Retention times":"1.37","Formula":"C10H7NO3","CAS ID":"492-27-3","HMP":"HMDB00715","KEGG ID":"C01717"},{"Metabolite":"Taurolithocholic Acid","Mass":"483.3108","Retention times":"0.68","Formula":"C26H45NO5S","CAS ID":"516-90-5","HMP":"HMDB00722","KEGG ID":"C02592"},{"Metabolite":"Hydroxyisobutyric Acid","Mass":"104.0478","Retention times":"1.93","Formula":"C4H8O3","CAS ID":"594-61-6","HMP":"HMDB00729","KEGG ID":""},{"Metabolite":"Cysteine-S-Sulfonic Acid","Mass":"200.9774","Retention times":"1.7","Formula":"C3H7NO5S2","CAS ID":"1637-71-4","HMP":"HMDB00731","KEGG ID":"C05824"},{"Metabolite":"3-Hydroxykynurenine","Mass":"224.0805","Retention times":"5.66","Formula":"C10H12N2O4","CAS ID":"2147-61-7","HMP":"HMDB00732","KEGG ID":"C02794"},{"Metabolite":"4-Hydroxyphenyllactate","Mass":"182.058","Retention times":"1.52","Formula":"C9H10O4","CAS ID":"6482-98-0","HMP":"HMDB00755","KEGG ID":"C03672"},{"Metabolite":"Lithocholic Acid","Mass":"376.309","Retention times":"1.07","Formula":"C24H40O3","CAS ID":"434-13-9","HMP":"HMDB00761","KEGG ID":"C03990"},{"Metabolite":"Mannitol","Mass":"182.0797","Retention times":"3.75","Formula":"C6H14O6","CAS ID":"69-65-8","HMP":"HMDB00765","KEGG ID":"C00392"},{"Metabolite":"N-Acetylalanine","Mass":"131.0586","Retention times":"3.58","Formula":"C5H9NO3","CAS ID":"97-69-8","HMP":"HMDB00766","KEGG ID":""},{"Metabolite":"1,9-Nonanedioate","Mass":"188.1054","Retention times":"6.63","Formula":"C9H16O4","CAS ID":"123-99-9","HMP":"HMDB00784","KEGG ID":"C08261"},{"Metabolite":"Orotidine","Mass":"288.0595","Retention times":"1.5","Formula":"C10H12N2O8","CAS ID":"2149-82-8","HMP":"HMDB00788","KEGG ID":"C01103"},{"Metabolite":"Myristic Acid","Mass":"228.2095","Retention times":"1.08","Formula":"C14H28O2","CAS ID":"544-63-8","HMP":"HMDB00806","KEGG ID":"C06424"},{"Metabolite":"N-Acetylaspartic Acid","Mass":"175.0488","Retention times":"7.65","Formula":"C6H9NO5","CAS ID":"997-55-7","HMP":"HMDB00812","KEGG ID":"C01042"},{"Metabolite":"Phenylacetylglycine","Mass":"193.0745","Retention times":"2.01","Formula":"C10H11NO3","CAS ID":"500-98-1","HMP":"HMDB00821","KEGG ID":"C05598"},{"Metabolite":"3'-Sialyllactose","Mass":"633.2105","Retention times":"6.41","Formula":"C23H39NO19","CAS ID":"35890-38-1","HMP":"HMDB00825","KEGG ID":""},{"Metabolite":"Stearic Acid","Mass":"284.2721","Retention times":"1.07","Formula":"C18H36O2","CAS ID":"57-11-4","HMP":"HMDB00827","KEGG ID":"C01530"},{"Metabolite":"N-Carbamoyl-L-Aspartic Acid","Mass":"176.033","Retention times":"8.49","Formula":"C5H8N2O5","CAS ID":"13184-27-5","HMP":"HMDB00828","KEGG ID":"C00438"},{"Metabolite":"Pimelic Acid","Mass":"160.0736","Retention times":"7.72","Formula":"C7H12O4","CAS ID":"111-16-0","HMP":"HMDB00857","KEGG ID":"C02656"},{"Metabolite":"Xanthurenic Acid","Mass":"205.0384","Retention times":"1.24","Formula":"C10H7NO4","CAS ID":"59-00-7","HMP":"HMDB00881","KEGG ID":"C02470"},{"Metabolite":"Ribothymidine","Mass":"258.0804","Retention times":"1.9","Formula":"C10H14N2O6","CAS ID":"1463-10-1","HMP":"HMDB00884","KEGG ID":"C16744"},{"Metabolite":"Suberic Acid","Mass":"174.0899","Retention times":"7.42","Formula":"C8H14O4","CAS ID":"505-48-6","HMP":"HMDB00893","KEGG ID":"C08278"},{"Metabolite":"Taurodeoxycholate","Mass":"499.2964","Retention times":"0.88","Formula":"C26H45NO6S","CAS ID":"","HMP":"HMDB00896","KEGG ID":"C05463"},{"Metabolite":"Nad","Mass":"663.1091","Retention times":"9.17","Formula":"C21H27N7O14P2","CAS ID":"53-84-9","HMP":"HMDB00902","KEGG ID":"C00003"},{"Metabolite":"Succinoadenosine","Mass":"383.1079","Retention times":"7.51","Formula":"C14H17N5O8","CAS ID":"4542-23-8","HMP":"HMDB00912","KEGG ID":""},{"Metabolite":"Tryptophan","Mass":"204.0909","Retention times":"5.74","Formula":"C11H12N2O2","CAS ID":"73-22-3","HMP":"HMDB00929","KEGG ID":"C00078"},{"Metabolite":"S-Adenosylhomocysteine","Mass":"384.1219","Retention times":"8.54","Formula":"C14H20N6O5S","CAS ID":"979-92-0","HMP":"HMDB00939","KEGG ID":"C00021"},{"Metabolite":"Ferulic Acid","Mass":"194.0574","Retention times":"1.16","Formula":"C10H10O4","CAS ID":"1135-24-6","HMP":"HMDB00954","KEGG ID":"C01494"},{"Metabolite":"Tartaric Acid","Mass":"150.017","Retention times":"6.69","Formula":"C4H6O6","CAS ID":"87-69-4","HMP":"HMDB00956","KEGG ID":"C00898"},{"Metabolite":"Trans-Aconitic Acid","Mass":"174.0164","Retention times":"7.81","Formula":"C6H6O6","CAS ID":"4023-65-8","HMP":"HMDB00958","KEGG ID":"C02341"},{"Metabolite":"Farnesyl Diphosphate?","Mass":"336.2421","Retention times":"1.12","Formula":"C20H32O4","CAS ID":"13058-04-3","HMP":"HMDB00961","KEGG ID":"C00488"},{"Metabolite":"Hypotaurine","Mass":"109.0202","Retention times":"8.73","Formula":"C2H7NO2S","CAS ID":"300-84-5","HMP":"HMDB00965","KEGG ID":"C00519"},{"Metabolite":"3-Sulfinoalanine","Mass":"153.0097","Retention times":"6.7","Formula":"C3H7NO4S","CAS ID":"1115-65-7","HMP":"HMDB00996","KEGG ID":"C00606"},{"Metabolite":"Biliverdin","Mass":"582.2464","Retention times":"4.6","Formula":"C33H34N4O6","CAS ID":"","HMP":"HMDB01008","KEGG ID":""},{"Metabolite":"Arachidonic Acid","Mass":"304.2407","Retention times":"1.06","Formula":"C20H32O2","CAS ID":"506-32-1","HMP":"HMDB01043","KEGG ID":"C00219"},{"Metabolite":"2'-Deoxyguanosine 5'-Monophosphate (Dgmp)","Mass":"347.0626","Retention times":"10.12","Formula":"C10H14N5O7P","CAS ID":"902-04-5","HMP":"HMDB01044","KEGG ID":"C00362"},{"Metabolite":"D-Fructose 2,6-Bisphosphate","Mass":"339.9961","Retention times":"12.6","Formula":"C6H14O12P2","CAS ID":"","HMP":"HMDB01047","KEGG ID":"C00665"},{"Metabolite":"Dihydrofolic Acid (Dhf)","Mass":"443.1533","Retention times":"8.21","Formula":"C19H21N7O6","CAS ID":"4033-27-6","HMP":"HMDB01056","KEGG ID":"C00415"},{"Metabolite":"Sedoheptulose 7-Phosphate","Mass":"290.0409","Retention times":"10.05","Formula":"C7H15O10P","CAS ID":"2646-35-7","HMP":"HMDB01068","KEGG ID":"C05382"},{"Metabolite":"Leukotriene B4","Mass":"336.2415","Retention times":"1.1","Formula":"C20H32O4","CAS ID":"71160-24-2","HMP":"HMDB01085","KEGG ID":"C02165"},{"Metabolite":"D-Glyceraldehyde 3-Phosphate","Mass":"169.9987","Retention times":"10.35","Formula":"C3H7O6P","CAS ID":"591-57-1","HMP":"HMDB01112","KEGG ID":"C00118"},{"Metabolite":"Anthranilic Acid","Mass":"137.0496","Retention times":"1.17","Formula":"C7H7NO2","CAS ID":"118-92-3","HMP":"HMDB01123","KEGG ID":"C00108"},{"Metabolite":"N-Acetylmannosamine","Mass":"221.088","Retention times":"3.59","Formula":"C8H15NO6","CAS ID":"3615-17-6","HMP":"HMDB01129","KEGG ID":"C00645"},{"Metabolite":"N-Acetyl-Dl-Glutamic Acid","Mass":"189.0645","Retention times":"7.71","Formula":"C7H11NO5","CAS ID":"1188-37-0","HMP":"HMDB01138","KEGG ID":"C00624"},{"Metabolite":"Allose","Mass":"180.0639","Retention times":"3.16","Formula":"C6H12O6","CAS ID":"2595-97-3","HMP":"HMDB01151","KEGG ID":"C01487"},{"Metabolite":"Gdp-Mannose","Mass":"605.0762","Retention times":"7.2","Formula":"C16H25N5O16P2","CAS ID":"3123-67-9","HMP":"HMDB01163","KEGG ID":"C00096"},{"Metabolite":"Methylglyoxal","Mass":"72.0211","Retention times":"2.42","Formula":"C3H4O2","CAS ID":"78-98-8","HMP":"HMDB01167","KEGG ID":"C00546"},{"Metabolite":"Adp-Ribose","Mass":"559.0717","Retention times":"6.86","Formula":"C15H23N5O14P2","CAS ID":"20762-30-5","HMP":"HMDB01178","KEGG ID":"C00301"},{"Metabolite":"Guanosine 5'-Diphosphate (Gdp)","Mass":"443.0245","Retention times":"10.49","Formula":"C10H15N5O11P2","CAS ID":"146-91-8","HMP":"HMDB01201","KEGG ID":"C00035"},{"Metabolite":"Thymidine 5'-Monophosphate (Dtmp)","Mass":"322.0457","Retention times":"8.42","Formula":"C10H15N2O8P","CAS ID":"365-07-1","HMP":"HMDB01227","KEGG ID":"C00364"},{"Metabolite":"Flavin Adenine Dinucleotide (Fad)","Mass":"785.156","Retention times":"7.07","Formula":"C27H33N9O15P2","CAS ID":"146-14-5","HMP":"HMDB01248","KEGG ID":"C00016"},{"Metabolite":"Dehydroascorbic Acid","Mass":"174.0173","Retention times":"1.32","Formula":"C6H6O6","CAS ID":"490-83-5","HMP":"HMDB01264","KEGG ID":"C05422"},{"Metabolite":"(L)-Sorbose","Mass":"180.0639","Retention times":"2.42","Formula":"C6H12O6","CAS ID":"87-79-6","HMP":"HMDB01266","KEGG ID":"C00247"},{"Metabolite":"Deoxythymidine 5'-Diphosphate (Dtdp)","Mass":"402.0134","Retention times":"9.36","Formula":"C10H16N2O11P2","CAS ID":"491-97-4","HMP":"HMDB01274","KEGG ID":"C00363"},{"Metabolite":"Erythrose 4-Phosphate","Mass":"200.0091","Retention times":"10.08","Formula":"C4H9O7P","CAS ID":"585-18-2","HMP":"HMDB01321","KEGG ID":"C00279"},{"Metabolite":"Dtdp-Glucose","Mass":"564.0756","Retention times":"6.35","Formula":"C16H26N2O16P2","CAS ID":"2196-62-5","HMP":"HMDB01328","KEGG ID":"C00842"},{"Metabolite":"3,4-Dihydroxyphenylacetic Acid (Dopac)","Mass":"168.0399","Retention times":"1.5","Formula":"C8H8O4","CAS ID":"102-32-9","HMP":"HMDB01336","KEGG ID":"C01161"},{"Metabolite":"Deoxythymidine Triphosphate (Dttp)","Mass":"481.9891","Retention times":"9.36","Formula":"C10H17N2O14P3","CAS ID":"365-08-2","HMP":"HMDB01342","KEGG ID":"C00459"},{"Metabolite":"Purine","Mass":"120.0429","Retention times":"2.1","Formula":"C5H4N4","CAS ID":"120-73-0","HMP":"HMDB01366","KEGG ID":"C15587"},{"Metabolite":"Thiamine Pyrophosphate","Mass":"424.0363","Retention times":"17.29","Formula":"C12H18N4O7P2S","CAS ID":"154-87-0","HMP":"HMDB01372","KEGG ID":"C00068"},{"Metabolite":"Adenine","Mass":"135.0549","Retention times":"3.54","Formula":"C5H5N5","CAS ID":"73-24-5","HMP":"HMDB01384","KEGG ID":"C00147"},{"Metabolite":"Alpha-Linolenic Acid (18:3 N-3)","Mass":"278.2245","Retention times":"1.08","Formula":"C18H30O2","CAS ID":"463-40-1","HMP":"HMDB01388","KEGG ID":"C06427"},{"Metabolite":"Gmp","Mass":"363.0583","Retention times":"10.1","Formula":"C10H14N5O8P","CAS ID":"85-32-5","HMP":"HMDB01397","KEGG ID":"C00144"},{"Metabolite":"Cytidine Diphosphate Choline (Cdpcholine)","Mass":"488.1072","Retention times":"12.36","Formula":"C14H26N4O11P2","CAS ID":"987-78-0","HMP":"HMDB01413","KEGG ID":"C00307"},{"Metabolite":"Coenzyme A (Coa)","Mass":"767.1151","Retention times":"9.6","Formula":"C21H36N7O16P3S","CAS ID":"85-61-0","HMP":"HMDB01423","KEGG ID":"C00010"},{"Metabolite":"Lipoic Acid","Mass":"206.0424","Retention times":"1.23","Formula":"C8H14O2S2","CAS ID":"1077-28-7","HMP":"HMDB01451","KEGG ID":"C00725"},{"Metabolite":"Dihydroxyacetone Phosphate","Mass":"169.9988","Retention times":"10.35","Formula":"C3H7O6P","CAS ID":"57-04-5","HMP":"HMDB01473","KEGG ID":"C00111"},{"Metabolite":"3-Hydroxyanthranilic Acid","Mass":"153.0441","Retention times":"1.02","Formula":"C7H7NO3","CAS ID":"548-93-6","HMP":"HMDB01476","KEGG ID":"C00632"},{"Metabolite":"Phosphocreatine","Mass":"211.0363","Retention times":"11.08","Formula":"C4H10N3O5P","CAS ID":"67-07-2","HMP":"HMDB01511","KEGG ID":"C02305"},{"Metabolite":"Cytidine 5'-Diphosphate (Cdp)","Mass":"403.0174","Retention times":"10.78","Formula":"C9H15N3O11P2","CAS ID":"63-38-7","HMP":"HMDB01546","KEGG ID":"C00112"},{"Metabolite":"D-Ribose 5-Phosphate","Mass":"230.0198","Retention times":"10.43","Formula":"C5H11O8P","CAS ID":"4300-28-1","HMP":"HMDB01548","KEGG ID":"C00117"},{"Metabolite":"A-D-Glucose 1-Phosphate","Mass":"260.03","Retention times":"10.63","Formula":"C6H13O9P","CAS ID":"59-56-3","HMP":"HMDB01586","KEGG ID":"C00103"},{"Metabolite":"Tetrahydrofolic Acid (Thf)","Mass":"445.163","Retention times":"8.8","Formula":"C19H23N7O6","CAS ID":"135-16-0","HMP":"HMDB01846","KEGG ID":"C00101"},{"Metabolite":"Caffeine","Mass":"194.0768","Retention times":"1.56","Formula":"C8H10N4O2","CAS ID":"58-08-2","HMP":"HMDB01847","KEGG ID":"C07481"},{"Metabolite":"L-Arabitol","Mass":"152.0688","Retention times":"3.04","Formula":"C5H12O5","CAS ID":"7643-75-6","HMP":"HMDB01851","KEGG ID":"C00532"},{"Metabolite":"Benzoic Acid","Mass":"122.0371","Retention times":"1.11","Formula":"C7H6O2","CAS ID":"65-85-0","HMP":"HMDB01870","KEGG ID":"C00180"},{"Metabolite":"N-Acetyl-L-Cysteine (Mycomyst)","Mass":"163.0309","Retention times":"6.57","Formula":"C5H9NO3S","CAS ID":"616-91-1","HMP":"HMDB01890","KEGG ID":"C06809"},{"Metabolite":"Caffeic Acid","Mass":"180.0419","Retention times":"1.15","Formula":"C9H8O4","CAS ID":"331-39-5","HMP":"HMDB01964","KEGG ID":"C01481"},{"Metabolite":"Eicosapentaenoic Acid (20:5 N-3)","Mass":"302.2256","Retention times":"1.07","Formula":"C20H30O2","CAS ID":"10417-94-4","HMP":"HMDB01999","KEGG ID":"C06428"},{"Metabolite":"Myristoleic Acid","Mass":"226.1937","Retention times":"1.09","Formula":"C14H26O2","CAS ID":"544-64-9","HMP":"HMDB02000","KEGG ID":"C08322"},{"Metabolite":"12-Hydroxydodecanoic Acid","Mass":"216.1728","Retention times":"1.13","Formula":"C12H24O3","CAS ID":"505-95-3","HMP":"HMDB02059","KEGG ID":"C08317"},{"Metabolite":"4-Hydroxy-2-Oxoglutaric Acid","Mass":"162.0276","Retention times":"5.93","Formula":"C5H6O6","CAS ID":"","HMP":"HMDB02070","KEGG ID":"C01127"},{"Metabolite":"Methylenesuccinic Acid","Mass":"130.027","Retention times":"1.31","Formula":"C5H6O4","CAS ID":"97-65-4","HMP":"HMDB02092","KEGG ID":"C00490"},{"Metabolite":"Methylcysteine","Mass":"135.036","Retention times":"6.7","Formula":"C4H9NO2S","CAS ID":"","HMP":"HMDB02108","KEGG ID":""},{"Metabolite":"Docosahexaenoic Acid","Mass":"328.2409","Retention times":"1.06","Formula":"C22H32O2","CAS ID":"6217-54-5","HMP":"HMDB02183","KEGG ID":"C06429"},{"Metabolite":"Heptadecanoic Acid","Mass":"270.2556","Retention times":"1.47","Formula":"C17H34O2","CAS ID":"506-12-7","HMP":"HMDB02259","KEGG ID":""},{"Metabolite":"2-Hydroxymyristic Acid","Mass":"244.2039","Retention times":"1.11","Formula":"C14H28O3","CAS ID":"2507-55-3","HMP":"HMDB02261","KEGG ID":""},{"Metabolite":"Glycerol 2-Phosphate","Mass":"172.0144","Retention times":"10.11","Formula":"C3H9O6P","CAS ID":"17181-54-3","HMP":"HMDB02520","KEGG ID":"C02979"},{"Metabolite":"Cysteic Acid","Mass":"169.0052","Retention times":"3.49","Formula":"C3H7NO5S","CAS ID":"498-40-8","HMP":"HMDB02757","KEGG ID":"C00506"},{"Metabolite":"Xylitol","Mass":"152.0688","Retention times":"3.04","Formula":"C5H12O5","CAS ID":"87-99-0","HMP":"HMDB02917","KEGG ID":"C00379"},{"Metabolite":"Dihomo-Gamma-Linolenic Acid","Mass":"306.2543","Retention times":"1.06","Formula":"C20H34O2","CAS ID":"1783-84-2","HMP":"HMDB02925","KEGG ID":"C03242"},{"Metabolite":"N-Acetyl-Dl-Serine","Mass":"147.0534","Retention times":"3.8","Formula":"C5H9NO4","CAS ID":"97-14-3","HMP":"HMDB02931","KEGG ID":""},{"Metabolite":"Shikimic Acid","Mass":"174.0643","Retention times":"5.7","Formula":"C7H10O5","CAS ID":"138-59-0","HMP":"HMDB03070","KEGG ID":"C00493"},{"Metabolite":"Quinic Acid","Mass":"192.0625","Retention times":"3.57","Formula":"C7H12O6","CAS ID":"77-95-2","HMP":"HMDB03072","KEGG ID":"C00296"},{"Metabolite":"Gamma-Linolenic Acid","Mass":"278.2247","Retention times":"1.07","Formula":"C18H30O2","CAS ID":"506-26-3","HMP":"HMDB03073","KEGG ID":"C06426"},{"Metabolite":"Benzyl Alcohol","Mass":"108.0578","Retention times":"1.11","Formula":"C7H8O","CAS ID":"100-51-6","HMP":"HMDB03119","KEGG ID":"C00556"},{"Metabolite":"N-Amidino-Aspartate (Guanidinosuccinic Acid)","Mass":"175.0489","Retention times":"7.65","Formula":"C5H9N3O4","CAS ID":"6133-30-8","HMP":"HMDB03157","KEGG ID":"C03139"},{"Metabolite":"D(+)-Raffinose","Mass":"504.1691","Retention times":"6.4","Formula":"C18H32O16","CAS ID":"512-69-6","HMP":"HMDB03213","KEGG ID":"C00492"},{"Metabolite":"Deoxyribose","Mass":"134.058","Retention times":"2","Formula":"C5H10O4","CAS ID":"533-67-5","HMP":"HMDB03224","KEGG ID":"C01801"},{"Metabolite":"Palmitoleic Acid","Mass":"254.2251","Retention times":"1.08","Formula":"C16H30O2","CAS ID":"373-49-9","HMP":"HMDB03229","KEGG ID":"C08362"},{"Metabolite":"Cis-Vaccenic Acid","Mass":"282.2565","Retention times":"1.07","Formula":"C18H34O2","CAS ID":"506-17-2","HMP":"HMDB03231","KEGG ID":""},{"Metabolite":"Acetoin","Mass":"88.0523","Retention times":"1.93","Formula":"C4H8O2","CAS ID":"513-86-0","HMP":"HMDB03243","KEGG ID":"C00810"},{"Metabolite":"Nicotinuric Acid","Mass":"180.0639","Retention times":"5.26","Formula":"C8H8N2O3","CAS ID":"583-08-4","HMP":"HMDB03269","KEGG ID":"C05380"},{"Metabolite":"Glucose","Mass":"180.0639","Retention times":"3.16","Formula":"C6H12O6","CAS ID":"492-62-6","HMP":"HMDB03345","KEGG ID":"C00031"},{"Metabolite":"Gdp-Glucose","Mass":"605.0762","Retention times":"7.21","Formula":"C16H25N5O16P2","CAS ID":"5750-57-2","HMP":"HMDB03351","KEGG ID":"C00394"},{"Metabolite":"Diacetyl","Mass":"86.037","Retention times":"1.62","Formula":"C4H6O2","CAS ID":"431-03-8","HMP":"HMDB03407","KEGG ID":"C00741"},{"Metabolite":"Tagatose","Mass":"180.064","Retention times":"3.16","Formula":"C6H12O6","CAS ID":"87-81-0","HMP":"HMDB03418","KEGG ID":"C00795"},{"Metabolite":"Histidinol","Mass":"141.091","Retention times":"24.09","Formula":"C6H11N3O","CAS ID":"4836-52-6","HMP":"HMDB03431","KEGG ID":"C00860"},{"Metabolite":"Tryptophol","Mass":"161.0837","Retention times":"1.27","Formula":"C10H11NO","CAS ID":"526-55-6","HMP":"HMDB03447","KEGG ID":"C00955"},{"Metabolite":"D-Glucose 6-Phosphate","Mass":"260.0302","Retention times":"10.32","Formula":"C6H13O9P","CAS ID":"","HMP":"HMDB03498","KEGG ID":"C01172"},{"Metabolite":"2-Methylcitric Acid","Mass":"206.0433","Retention times":"8.6","Formula":"C7H10O7","CAS ID":"","HMP":"HMDB03518","KEGG ID":"C01251"},{"Metabolite":"Stachyose Hydrate","Mass":"666.2218","Retention times":"8.03","Formula":"C24H42O21","CAS ID":"10094-58-3","HMP":"HMDB03553","KEGG ID":"C01613"},{"Metabolite":"Phylloquinone","Mass":"450.3432","Retention times":"1.01","Formula":"C31H46O2","CAS ID":"84-80-0","HMP":"HMDB03555","KEGG ID":"C02059"},{"Metabolite":"Methyl Beta-D-Galactoside","Mass":"194.0776","Retention times":"2","Formula":"C7H14O6","CAS ID":"1824-94-8","HMP":"HMDB03570","KEGG ID":"C03619"},{"Metabolite":"4-Acetamidobutanoic Acid","Mass":"145.0745","Retention times":"5.76","Formula":"C6H11NO3","CAS ID":"3025-96-5","HMP":"HMDB03681","KEGG ID":"C02946"},{"Metabolite":"Bovinic Acid","Mass":"280.2408","Retention times":"1.07","Formula":"C18H32O2","CAS ID":"2540-56-9","HMP":"HMDB03797","KEGG ID":"C04056"},{"Metabolite":"13(S)-Hpode","Mass":"312.229","Retention times":"1.15","Formula":"C18H32O4","CAS ID":"33964-75-9","HMP":"HMDB03871","KEGG ID":"C04717"},{"Metabolite":"3-Aminoisobutyric Acid","Mass":"103.0637","Retention times":"9.4","Formula":"C4H9NO2","CAS ID":"144-90-1","HMP":"HMDB03911","KEGG ID":"C05145"},{"Metabolite":"D-Allothreonine (Cas For D-, Rest Info For L-)","Mass":"119.0589","Retention times":"7.71","Formula":"C4H9NO3","CAS ID":"24830-94-2","HMP":"HMDB04041","KEGG ID":"C05519"},{"Metabolite":"Pyrrole-2-Carboxylic Acid","Mass":"111.0323","Retention times":"1.67","Formula":"C5H5NO2","CAS ID":"634-97-9","HMP":"HMDB04230","KEGG ID":"C05942"},{"Metabolite":"D12-Prostaglandin J2","Mass":"334.2256","Retention times":"1.14","Formula":"C20H30O4","CAS ID":"87893-54-7","HMP":"HMDB04238","KEGG ID":"C05958"},{"Metabolite":"2-Methyladenosine","Mass":"281.114","Retention times":"2.53","Formula":"C11H15N5O4","CAS ID":"2140-79-6","HMP":"HMDB04326","KEGG ID":"C04779"},{"Metabolite":"2-Arachidonoylglycerol","Mass":"378.2863","Retention times":"1.03","Formula":"C23H38O4","CAS ID":"53847-30-6","HMP":"HMDB04666","KEGG ID":"C13856"},{"Metabolite":"13(S)-Hode","Mass":"296.2352","Retention times":"1.11","Formula":"C18H32O3","CAS ID":"29623-28-7","HMP":"HMDB04667","KEGG ID":"C14762"},{"Metabolite":"9(S)-Hode","Mass":"296.2352","Retention times":"1.11","Formula":"C18H32O3","CAS ID":"73543-67-6","HMP":"HMDB04670","KEGG ID":"C14767"},{"Metabolite":"Leukotoxin A (9,10-Eode)","Mass":"296.2353","Retention times":"1.1","Formula":"C18H32O3","CAS ID":"6814-52-4","HMP":"HMDB04701","KEGG ID":""},{"Metabolite":"Leukotoxin B (12,13-Eode)","Mass":"296.2352","Retention times":"1.11","Formula":"C18H32O3","CAS ID":"503-07-1","HMP":"HMDB04702","KEGG ID":"C08368"},{"Metabolite":"Eicosadienoic Acid (20:2 N-6)","Mass":"308.2714","Retention times":"1.06","Formula":"C20H36O2","CAS ID":"2091-39-6","HMP":"HMDB05060","KEGG ID":"C16525"},{"Metabolite":"15-Deoxy-D12,14-Prostaglandin J2","Mass":"316.2145","Retention times":"1.24","Formula":"C20H28O3","CAS ID":"87893-55-8","HMP":"HMDB05079","KEGG ID":"C14717"},{"Metabolite":"8-Epi-Prostaglandin F2A","Mass":"354.2347","Retention times":"1.18","Formula":"C20H34O5","CAS ID":"27415-26-5","HMP":"HMDB05083","KEGG ID":"C13809"},{"Metabolite":"Ophthalmic Acid","Mass":"289.1279","Retention times":"8.53","Formula":"C11H19N3O6","CAS ID":"495-27-2","HMP":"HMDB05765","KEGG ID":""},{"Metabolite":"Mevalolactone","Mass":"130.0632","Retention times":"1.17","Formula":"C6H10O3","CAS ID":"503-48-0","HMP":"HMDB06024","KEGG ID":""},{"Metabolite":"N-Alpha-Acetylasparagine","Mass":"174.0646","Retention times":"5.72","Formula":"C6H10N2O4","CAS ID":"4033-40-3","HMP":"HMDB06028","KEGG ID":""},{"Metabolite":"Malondialdehyde","Mass":"72.0212","Retention times":"1.65","Formula":"C3H4O2","CAS ID":"542-78-9","HMP":"HMDB06112","KEGG ID":"C19440"},{"Metabolite":"Docosapentaenoic Acid","Mass":"330.2547","Retention times":"1.05","Formula":"C22H34O2","CAS ID":"2234-74-4","HMP":"HMDB06528","KEGG ID":"C16513"},{"Metabolite":"Adp-Glucose","Mass":"589.0813","Retention times":"7.27","Formula":"C16H25N5O15P2","CAS ID":"102129-65-7","HMP":"HMDB06557","KEGG ID":"C00498"},{"Metabolite":"Propiolic Acid","Mass":"70.0031","Retention times":"0.72","Formula":"C3H2O2","CAS ID":"471-25-0","HMP":"HMDB06804","KEGG ID":"C00804"},{"Metabolite":"9(S)-Hpode","Mass":"312.229","Retention times":"1.15","Formula":"C18H32O4","CAS ID":"29774-12-7","HMP":"HMDB06940","KEGG ID":"C14827"},{"Metabolite":"Lysophosphatidic Acid","Mass":"436.2592","Retention times":"6.87","Formula":"C21H41O7P","CAS ID":"22556-62-3","HMP":"HMDB07855","KEGG ID":""},{"Metabolite":"Mead Acid (20:3 N-9)","Mass":"306.2543","Retention times":"1.06","Formula":"C20H34O2","CAS ID":"20590-32-3","HMP":"HMDB10378","KEGG ID":""},{"Metabolite":"Lysope(18:0)","Mass":"481.3169","Retention times":"5.84","Formula":"C23H48NO7P","CAS ID":"","HMP":"HMDB11129","KEGG ID":""},{"Metabolite":"Lysope(18:2)","Mass":"477.2851","Retention times":"5.89","Formula":"C23H44NO7P","CAS ID":"","HMP":"HMDB11507","KEGG ID":""},{"Metabolite":"1-Oleoylglycerol","Mass":"356.2894","Retention times":"1.1","Formula":"C21H40O4","CAS ID":"111-03-5","HMP":"HMDB11567","KEGG ID":""},{"Metabolite":"2-Linoleoyl Glycerol","Mass":"354.2727","Retention times":"1.09","Formula":"C21H38O4","CAS ID":"3443-82-1","HMP":"HMDB11568","KEGG ID":""},{"Metabolite":"N-Acetyl-L-Leucine","Mass":"173.106","Retention times":"2.15","Formula":"C8H15NO3","CAS ID":"1188-21-2","HMP":"HMDB11756","KEGG ID":"C02710"},{"Metabolite":"5-Hydroxyisourate","Mass":"184.0149","Retention times":"1.48","Formula":"C5H4N4O4","CAS ID":"","HMP":"HMDB11821","KEGG ID":"C11821"},{"Metabolite":"10(Z)-Nonadecenoic Acid","Mass":"296.2701","Retention times":"1.06","Formula":"C19H36O2","CAS ID":"73033-09-7","HMP":"HMDB13622","KEGG ID":""},{"Metabolite":"Adrenoyl Ethanolamide","Mass":"375.3076","Retention times":"1.1","Formula":"C24H41NO2","CAS ID":"150314-35-5","HMP":"HMDB13626","KEGG ID":"C13829"},{"Metabolite":"Noladin","Mass":"364.291","Retention times":"1.01","Formula":"C23H40O3","CAS ID":"222723-55-9","HMP":"HMDB13657","KEGG ID":""},{"Metabolite":"Norvaline","Mass":"117.0793","Retention times":"7.18","Formula":"C5H11NO2","CAS ID":"6600-40-4","HMP":"HMDB13716","KEGG ID":"C01826"},{"Metabolite":"2-Hydroxypyridine","Mass":"95.0374","Retention times":"1.67","Formula":"C5H5NO","CAS ID":"142-08-5","HMP":"HMDB13751","KEGG ID":"C02502"},{"Metabolite":"Misoprostol","Mass":"368.2471","Retention times":"1.06","Formula":"C21H36O5","CAS ID":"59122-46-2","HMP":"HMDB15064","KEGG ID":"C07227"},{"Metabolite":"Sorbic Acid","Mass":"112.0515","Retention times":"1.18","Formula":"C6H8O2","CAS ID":"24634-61-5","HMP":"HMDB29581","KEGG ID":""},{"Metabolite":"2',4'-Dihydroxyacetophenone","Mass":"152.0479","Retention times":"1.11","Formula":"C8H8O3","CAS ID":"89-84-9","HMP":"HMDB29659","KEGG ID":"C03663"},{"Metabolite":"Glucaric Acid","Mass":"210.038","Retention times":"6.73","Formula":"C6H10O8","CAS ID":"576-42-1","HMP":"HMDB29881","KEGG ID":"C00818"},{"Metabolite":"D-Arabinose","Mass":"150.0532","Retention times":"1.95","Formula":"C5H10O5","CAS ID":"10323-20-3","HMP":"HMDB29942","KEGG ID":"C00216"},{"Metabolite":"Acrylic Acid","Mass":"72.0212","Retention times":"1.65","Formula":"C3H4O2","CAS ID":"79-10-7","HMP":"HMDB31647","KEGG ID":"C00511"},{"Metabolite":"11-Dodecenoic Acid","Mass":"198.1623","Retention times":"1.16","Formula":"C12H22O2","CAS ID":"65423-25-8","HMP":"HMDB32248","KEGG ID":""},{"Metabolite":"Succinic Anhydride","Mass":"100.0162","Retention times":"7.35","Formula":"C4H4O3","CAS ID":"108-30-5","HMP":"HMDB32523","KEGG ID":"C19524"},{"Metabolite":"Melilotate","Mass":"166.0634","Retention times":"1.23","Formula":"C9H10O3","CAS ID":"495-78-3","HMP":"HMDB33752","KEGG ID":"C01198"},{"Metabolite":"Thiourea","Mass":"76.0161","Retention times":"1.61","Formula":"CH4N2S","CAS ID":"62-56-6","HMP":"HMDB34155","KEGG ID":"C14415"},{"Metabolite":"Ricinoleic Acid","Mass":"298.2503","Retention times":"0.84","Formula":"C18H34O3","CAS ID":"141-22-0","HMP":"HMDB34297","KEGG ID":"C08365"},{"Metabolite":"Methyl Jasmonate","Mass":"224.1413","Retention times":"1.1","Formula":"C13H20O3","CAS ID":"1211-29-6","HMP":"HMDB36583","KEGG ID":"C11512"},{"Metabolite":"10(Z)-Heptadecenoic Acid","Mass":"268.2402","Retention times":"1.06","Formula":"C17H32O2","CAS ID":"29743-97-3","HMP":"HMDB60038","KEGG ID":""},{"Metabolite":"Eicosatrienoic Acid (20:3 N-3)","Mass":"306.2543","Retention times":"1.06","Formula":"C20H34O2","CAS ID":"2091-27-2","HMP":"HMDB60039","KEGG ID":"C16522"},{"Metabolite":"Geranylgeranyl-Pp","Mass":"450.1881","Retention times":"8.19","Formula":"C20H36O7P2","CAS ID":"","HMP":"HMDB60109","KEGG ID":"C00353"},{"Metabolite":"3-Phospho-D-Glycerate","Mass":"185.9936","Retention times":"10.38","Formula":"C3H7O7P","CAS ID":"80731-10-8","HMP":"HMDB60180","KEGG ID":"C00197"},{"Metabolite":"(+/-)13-Hode","Mass":"296.2352","Retention times":"1.11","Formula":"C18H32O3","CAS ID":"73804-64-5","HMP":"HMDB61708","KEGG ID":""},{"Metabolite":"Arotinoid Acid","Mass":"348.2052","Retention times":"1.14","Formula":"C24H28O2","CAS ID":"71441-28-6","HMP":"","KEGG ID":"C15634"},{"Metabolite":"Arachidonyol Dopamine","Mass":"439.3116","Retention times":"0.96","Formula":"C28H41NO3","CAS ID":"199875-69-9","HMP":"","KEGG ID":"C12271"},{"Metabolite":"Resorcinol","Mass":"152.0479","Retention times":"1.11","Formula":"C8H8O3","CAS ID":"102-29-4","HMP":"","KEGG ID":"C12064"},{"Metabolite":"Maleimide/ 2,5-Pyrroledione","Mass":"97.0163","Retention times":"1.83","Formula":"C4H3NO2","CAS ID":"541-59-3","HMP":"","KEGG ID":"C07272"},{"Metabolite":"D-Psicose","Mass":"180.0639","Retention times":"2.42","Formula":"C6H12O6","CAS ID":"551-68-8","HMP":"","KEGG ID":"C06468"},{"Metabolite":"4-Hydroxy-3-Methoxyphenylglycol","Mass":"184.0737","Retention times":"1.19","Formula":"C9H12O4","CAS ID":"67423-45-4","HMP":"","KEGG ID":"C05594"},{"Metabolite":"N6-Dimethylallyladenine (Isopentenyladenine)","Mass":"203.1165","Retention times":"1.65","Formula":"C10H13N5","CAS ID":"2365-40-4","HMP":"","KEGG ID":"C04083"},{"Metabolite":"2,4-Dihydroxypteridine (Lumazine)","Mass":"164.0332","Retention times":"1.53","Formula":"C6H4N4O2","CAS ID":"487-21-8","HMP":"","KEGG ID":"C03212"},{"Metabolite":"3-Hydroxybenzaldehyde","Mass":"122.0372","Retention times":"1.08","Formula":"C7H6O2","CAS ID":"100-83-4","HMP":"","KEGG ID":"C03067"},{"Metabolite":"Hydrocortisone Acetate","Mass":"404.2296","Retention times":"1.08","Formula":"C23H32O6","CAS ID":"50-03-3","HMP":"","KEGG ID":"C02821"},{"Metabolite":"10-Hydroxydecanoate","Mass":"188.1414","Retention times":"1.14","Formula":"C10H20O3","CAS ID":"1679-53-4","HMP":"","KEGG ID":"C02774"},{"Metabolite":"N-Methyl-L-Alanine","Mass":"103.0638","Retention times":"8.36","Formula":"C4H9NO2","CAS ID":"3913-67-5","HMP":"","KEGG ID":"C02721"},{"Metabolite":"3-Dehydroshikimic Acid","Mass":"172.0314","Retention times":"1.53","Formula":"C7H8O5","CAS ID":"2922-42-1","HMP":"","KEGG ID":"C02637"},{"Metabolite":"5-Valerolactone","Mass":"100.0524","Retention times":"1.87","Formula":"C5H8O2","CAS ID":"542-28-9","HMP":"","KEGG ID":"C02240"},{"Metabolite":"2-Hydroxyphenylacetic Acid","Mass":"152.0479","Retention times":"1.13","Formula":"C8H8O3","CAS ID":"611-71-2","HMP":"","KEGG ID":"C01983"},{"Metabolite":"D-Erythrose","Mass":"120.0429","Retention times":"2.1","Formula":"C4H8O4","CAS ID":"583-50-6","HMP":"","KEGG ID":"C01796"},{"Metabolite":"Maleamate","Mass":"115.0386","Retention times":"1.73","Formula":"C4H5NO3","CAS ID":"557-24-4","HMP":"","KEGG ID":"C01596"},{"Metabolite":"Menaquinone (Vit K2)","Mass":"444.307","Retention times":"1.17","Formula":"C31H40O2","CAS ID":"11032-49-8","HMP":"","KEGG ID":"C00828"},{"Metabolite":"Meso-Tartaric Acid","Mass":"150.017","Retention times":"6.69","Formula":"C4H6O6","CAS ID":"147-73-9","HMP":"","KEGG ID":"C00552"},{"Metabolite":"D-Lyxose","Mass":"150.0532","Retention times":"1.95","Formula":"C5H10O5","CAS ID":"1114-34-7","HMP":"","KEGG ID":"C00476"},{"Metabolite":"D-Fructose 1,6-Bisphosphate","Mass":"339.9961","Retention times":"12.6","Formula":"C6H14O12P2","CAS ID":"488-69-7","HMP":"","KEGG ID":"C00354"},{"Metabolite":"Udp-N-Acetyl-Galactosamine","Mass":"607.0814","Retention times":"6.53","Formula":"C17H27N3O17P2","CAS ID":"108320-87-2","HMP":"","KEGG ID":"C00203"},{"Metabolite":"Phosphoenolpyruvate","Mass":"167.983","Retention times":"10.23","Formula":"C3H5O6P","CAS ID":"4265-07-0","HMP":"","KEGG ID":"C00074"}]
}

}