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Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
acetylcarnitineCAR 2:0ME2293691C025712282204.123
cysteine sulfinic acid3-Sulfino-alanineME229392109C00606597154.0169
3-ureidopropionateUreidopropionic acidME229360111C02642875133.0608
deoxycarnitine3-DehydroxycarnitineME229396134C011812052146.1176
adenineAdenineME229370190C001472221136.0618
adipateAdipic acidME229372196C061041846147.0652
arginineArginineME229375232C000622825175.119
beta-alaninebeta-AlanineME229377239C00099193990.055
betaineBetaineME229379247C007191064118.0863
cholineCholineME229384305C001141961104.107
4-guanidinobutanoate4-Guanidinobutanoic acidME229362500C010352320146.0924
N-methylprolineN-Methyl-prolineME229455557-1335130.0863
creatinineCreatinineME229388588C007912055114.0662
glutamateGlutamic acidME229412611C000251500148.0604
dimethylglycineDimethylglycineME229398673C010261104104.0706
glycineGlycineME229416750C00037137576.0393
glycerol 3-phosphatesn-Glycero-3-phosphateME229415754C00093580173.021
nicotinamideNiacinamideME229465936C001531942123.0553
choline phosphateCholine phosphateME2293851014C00588700184.0733
5-hydroxylysine5-HydroxylysineME2293651029C167412790163.1077
quinolinateQuinolinic acidME2294801066C03722845168.0291
sarcosine (N-Methylglycine)SarcosineME2294831088C00213128090.055
taurineTaurineME2294881123C00245660126.022
trimethylamine N-oxideTrimethylamine N-oxideME2294991145C01104210076.0757
ureaUreaME2295031176C00086700121.072
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME2294811196C043221528114.055
3-methoxytyrosine3-MethoxytyrosineME2293581670-2555212.0917
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME2293641826C056351893192.0655
4-aminohippurate4-Aminohippuric acidME2293612148D014212015195.0764
caffeineCaffeineME2293822519C074812106195.0877
lidocaineLidocaineME2294353676D003583250235.1805
indolepropionate3-Indolepropionic acidME2294273744-3205190.0863
kynurenateKynurenic acidME2294313845C017172385190.0499
metforminMetforminME2294374091C071512817130.1087
serotoninSerotoninME2294845202C007802550177.1022
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME2294435255C122701035305.098
theobromineTheobromineME2294905429C074801600181.072
trigonelline (N'-methylnicotinate)TrigonellineME2294985570C010041388138.055
xanthurenateXanthurenic acidME2295055699C024702236206.0448
cysteineCysteineME2293915862C000971488122.027
glutamineGlutamineME2294135961C000641291147.0764
lysineLysineME2294365962C000472850147.1128
tyrosineTyrosineME2295026057C000822430182.0812
leucineLeucineME2294336106C001232864132.1019
methionineMethionineME2294386137C000732526150.0583
phenylalaninePhenylalanineME2294716140C000792878166.0863
ornithineOrnithineME2294686262C000772800133.0972
histidineHistidineME2294196274C001352707156.0768
valineValineME2295046287C001832479118.0863
threonineThreonineME2294926288C001881514120.0655
tryptophanTryptophanME2295006305C000782986205.0972
isoleucineIsoleucineME2294296306C004072800132.1019
pseudoephedrinePseudoephedrineME2294777028C027653041166.1226
homoarginineHomoarginineME2294209085C019242882189.1346
1-methylguanidineMethylguanidineME22934610111C02294214974.0713
carnitineCarnitineME22938310917C003181978162.1125
7-methylguanine7-MethylguanineME22936711361C022422175166.0723
2-piperidinone2-PiperidinoneME22935312665-1675100.0757
N-ethylglycinexylidideMonoethylglycinexylidideME22945324415C165613209207.1492
N1-methyladenosine1-MethyladenosineME22945827476C024942120282.1197
TramadolTramadolME22949633741D08623,C071533288264.1958
adenosineAdenosineME22937160961C002122169268.104
3-aminoisobutyrate3-Aminoisobutanoic acidME22935564956C051452215104.0706
N1-methylinosine1-MethylinosineME22945965095-1430283.1037
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME22940265254-2717276.1554
N-acetylarginineN-AcetylarginineME22944567427C025622245217.1295
cystineCystineME22939567678C004912000241.0311
7-methylxanthine7-MethylxanthineME22936868374C163531350167.0564
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME22945769698C058421250153.0659
methionine sulfoneMethionine sulfoneME22943969961-1250182.0482
imidazole propionateImidazole propanoateME22942570630-2263141.0659
methyl indole-3-acetateIndole-3-methyl acetateME22944174706-3339190.0863
1-methylimidazoleacetateMethylimidazoleacetic acidME22934775810C058282064141.0659
phenylacetylglutaminealpha-N-PhenylacetylglutamineME22947092258C041482145265.1183
gamma-glutamylglutamategamma-Glutamylglutamic acidME22940492865C052821775277.103
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME22946092919-2210312.1303
N-carbamoylaspartateN-Carbamoylaspartic acidME22945293072C00438795177.0506
thioprolineThioprolineME22949193176-1250134.027
4-imidazoleacetateImidazoleacetic acidME22936396215C028352055127.0502
glycylvalineGly-ValME22941797417-2734175.1077
guanidinosuccinateGuanidinosuccinic acidME22941897856C031391892176.0666
S-allylcysteineS-AllylcysteineME22948298280-2690162.0583
N-acetylasparagineN-AcetylasparagineME22944699715-785175.0713
N6-methyladenosineN6-MethyladenosineME229464102175-2264282.1197
N4-acetylcytidineN4-AcetylcytidineME229461107461-1580286.1034
propionylcarnitineCAR 3:0ME229476107738C030172590218.1387
hypotaurineHypotaurineME229424107812C00519724110.027
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME229409111299-2992295.1289
stachydrineStachydrineME229485115244C101721440144.1019
N-acetylputrescineN-AcetylputrescineME229451122356C027142230131.1179
dimethylarginine (SDMA + ADMA)DimethylarginineME229397123831C036262850203.1503
ectoineEctoineME229399126041C062311980143.0815
pivaloylcarnitineCAR 3:0;Me2ME229473126894-3005246.17
3-methylglutarylcarnitine (2)CAR DC5:0;3MeME229359128145-2675290.1598
N1,N12-diacetylspermineN1,N12-DiacetylspermineME229456132680C034133105287.2442
pyroglutamine*PyroglutamineME229478134508-1900129.0659
gamma-glutamylglutaminegamma-GlutamylglutamineME229405150914C052831430276.119
gamma-glutamylleucinegamma-GlutamylleucineME229408151023-2991261.1445
methionine sulfoxideMethionine sulfoxideME229440158980C029891272166.0533
kynurenineKynurenineME229432161166C003282739209.0921
betonicineBetonicineME229380164642C082691012160.0968
gamma-glutamylglycinegamma-GlutamylglycineME229406165527-1535205.0819
isobutyrylcarnitineCAR 3:0;2MeME229428168379-2810232.1543
2-aminoheptanoate2-Aminoheptanoic acidME229349227939-3160146.1176
leucylalanineLeu-AlaME229434259321-2801203.139
N-acetylprolineN-Acetyl-prolineME229450322640-1695158.0812
cys-gly, oxidizedCYS-GLY, oxidizedME229389333293-2947355.0741
5-methylthioadenosine (MTA)5'-MethylthioadenosineME229366439176C001702752298.0968
N-acetylneuraminateN-Acetylneuraminic acidME229449439197C00270660310.1133
cystathionineCystathionineME229390439258C022912270223.0747
theanineN(5)-Ethyl-glutamineME229489439378C010472180175.1077
cysteinylglycineCys-GlyME229394439498C014192132179.0485
butyrylcarnitineCAR 4:0ME229381439829C028622860232.1543
gamma-glutamylalaninegamma-GlutamylalanineME229403440103-1986219.0976
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME229462440120C037932825189.1598
homostachydrine(S)-HomostachydrineME229421441447C082831750158.1176
tryptophan betaineLenticinME229501442106C092132673247.1441
trans-urocanateUrocanic acidME229497736715C007852285139.0502
cotinineCotinineME229386854019-2213177.1022
ergothioneineErgothioneineME2294003032311C05570850230.0958
2-oxindole-3-acetate2-Oxindole-3-acetateME2293523080590-2378192.0655
threonylphenylalanineThr-PheME2294934099799-3077267.1339
cysteine-glutathione disulfideS-Glutathionyl-cysteineME2293934247235-2465427.0952
3-(cystein-S-yl)acetaminophen3-(Cystein-S-yl)acetaminophenME2293545233914-2420271.0747
topiramateTopiramateME2294955284627C075023004357.1326
isovalerylcarnitineCAR 4:0;3MeME2294306426851-3085246.17
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME2293506426901-3035246.17
gamma-glutamylvalinegamma-GlutamylvalineME2294117015683-2700247.1289
gamma-glutamylhistidinegamma-GlutamylhistidineME2294077017195-2740285.1194
prolylglycinePro-GlyME2294757408076-2136173.0921
cotinine N-oxideCotinine N-oxideME2293879815514-1377193.0972
N-acetylcarnosineN-AcetylcarnosineME2294479903482-2141269.1244
1-methylnicotinamide1-Methyl nicotinamideME22934810129985C029181940137.0709
hydroxycotininetrans-3-HydroxycotinineME22942210219774-2030193.0972
pro-hydroxy-proPro-hydroxyProME22947411673055-2128229.1183
N-methylpipecolateN-methyl pipecolic acidME22945411862129-1932144.1019
ADSGEGDFXAEGGGVR-ME22937416133137-3350768.8499
tiglylcarnitineCAR 4:1;2MeME22949422833596-2962244.1543
indoleacetylglutamineIndoleacetyl glutamineME22942625200879-2185304.1292
3-hydroxybutyrylcarnitine (1)CAR 4:0;3OHME22935653481617-2400248.1493
2-methylmalonyl carnitineCAR DC3:0;2MeME22935153481628-2440262.1285
glutarylcarnitine (C5)CAR 5:0ME22941471464488-2393276.1442
3-hydroxybutyrylcarnitine (2)CAR 4:0;3OHME229357--2340248.1493
adipoylcarnitineCAR DC5:0ME229373--2558290.1598
benzoylcarnitineBenzoylcarnitineME229376--3041266.1387
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME229378--2584262.1649
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME229401--2380233.1132
gamma-glutamylthreoninegamma-GlutamylthreonineME229410--1750249.1081
hydroxypioglitazone (M-IV)-ME229423--3080373.1217
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME229463--2500205.1183
N-acetyl-1-methylhistidineN-Acetyl-3-methylhistidineME229442--2100212.1028
N-acetyl-cadaverineN-AcetylcadaverineME229444--2385145.1335
N-acetylkynurenine (2)N-AcetylkynurenineME229448--2364251.1026
O-desmethyltramadolO-DesmethyltramadolME229466--3045250.1802
O-desmethyltramadol glucuronide-ME229467--2741426.2123
phenylacetylcarnitine-ME229469--3092280.1543
pimeloylcarnitine/3-methyladipoylcarnitineCAR DC7:0ME229472--2773304.1755
pyrralinePyrralineME229479--2750255.1339
suberoylcarnitineCAR DC8:0ME229486--2964318.1911
succinylcarnitineCAR DC4:0ME229487--2291262.1285


Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
palmitoylcarnitineCAR 16:0ME229605461C029901425400.3421
sphinganine-1-phosphateSphinganine 1-phosphateME229616520-1431382.2717
spermidineSpermidineME2296141102C00315700146.1652
sphinganineSphinganineME2296153126C008361413302.3054
fexofenadineFexofenadineME2295813348C06999944502.2952
pantoprazolePantoprazoleME2296074679C11806800366.0719
quetiapineQuetiapineME2296105002C07397,C00458874384.174
venlafaxineVenlafaxineME2296365656C07187848278.2115
alpha-tocopherolalpha-TocopherolME22956714985C024772522430.3782
hemeHemeME22958526945C000321124616.1762
stearamideStearamideME22963231292C138461800284.2948
paroxetineParoxetineME22960843815D02362,C07415963330.15
solanidineSolanidineME22961365727C065431010398.3418
2-aminooctanoate2-Aminocaprylic acidME22956469522-750160.1332
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME22955386554-1525496.3398
4-cholesten-3-oneCholestenoneME22956691477C005992520385.3465
delta-tocopheroldelta-TocopherolME22957792094C141512259402.3492
1,2-distearoyl-GPC (18:0/18:0)PC 18:0/18:0ME22950994190-3066790.632
octanoylcarnitineCAR 8:0ME229596123701C02838950288.2169
palmitoylcholinePalmitoylcholineME229606151731-1482342.3367
campesterolCampesterolME229572173183C017892873383.3672
cholateCholic acidME229573221493C006951269426.3214
retinol (Vitamin A)RetinolME229612445354C004731636269.2264
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME229508452110-2365734.5694
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME229561497299-1606524.3711
retinalRetinalME229611638015C003761657285.2213
piperinePiperineME229609638024C038821168286.1438
arachidonoyl ethanolamideArachidonoyl-EAME2295685281969C116951535348.2897
oleamideOleamideME2295975283387C196701677282.2791
oleoyl ethanolamideOleoyl-EAME2295985283454-1661326.3054
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME2295495283496-2509718.5381
sphingosine 1-phosphateSphingosine 1-phosphateME2296315283560C061241375380.256
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME2295945283564-2893538.5194
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME2295935283572-3090540.535
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME2295465287971-2160758.5694
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME2295065288075-2006782.5694
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME2295565289133-2424768.5538
sphingosineSphingosineME2296305353955C003191393300.2897
bilirubin (E,Z or Z,E)BilirubinME2295715799469-1270585.2708
hexanoylcarnitineCAR 6:0ME2295866426853-850260.1856
stearoylcarnitineCAR 18:0ME2296346426855-1485428.3734
linoleamide (18:2n6)LinoleamideME2295896435901-1580280.2635
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME2295486436017-2358760.5851
oleoylcarnitineCAR 18:1ME2295996441392-1423426.3578
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME2296206443882-2167729.5905
linoleoylcarnitineCAR 18:2ME2295906450015-1430424.3421
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME2296336453725C005502400731.6062
1-palmitoleoyl-2-oleoyl-glycerol (16:1/18:1)DG 16:1_18:1ME2295409543694-3035610.5405
1-palmitoyl-2-linoleoyl-glycerol (16:0/18:2)DG 16:0_18:2ME2295459543695-3080610.5405
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME2295479546747-2275716.5225
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)PE 18:0/18:2ME2295589546749-2522744.5538
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)PE 18:1/18:2ME2295349546753-2270742.5381
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)PE 16:0/20:4ME2295449546800-2198740.5225
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME2295219547058-2511752.5589
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME2295629547068-1626482.3241
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME2295549547069-1544454.2928
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME2295379547071-1554480.3085
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME2296049939941-2168703.5749
palmitoyl dihydrosphingomyelin (d18:0/16:0)SM 18:0;O2/16:0ME2296039939965-2290705.5905
decanoylcarnitineCAR 10:0ME22957610245190-1130316.2482
1,2-dioleoyl-GPC (18:1/18:1)PC 18:1/18:1ME22950710350317-2346786.6007
laurylcarnitineCAR 12:0ME22958810427569-1235344.2795
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4)PC 16:0_20:4ME22954310747814-2091782.5694
1-(1-enyl-palmitoyl)-GPC (P-16:0)LPC P-16:0 or LPC O-16:1ME22951910917802-1547480.3449
cholesterolCholesterolME22957411025495C001872707369.3516
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)PC P-16:0/16:0 or PC O-16:1/16:0ME22951811146967-2454718.5745
sphingomyelin (d18:1/14:0, d16:1/16:0)SM 32:1;O2ME22961711433862-1998675.5436
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME22953011988421C041001465520.3398
2-palmitoyl-GPC (16:0)LPC 0:0/16:0ME22956515061532-1505496.3398
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME22953616081932-1540522.3554
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME22955516219824-2300810.6007
1-palmitoleoyl-GPC (16:1)LPC 16:1/0:0ME22954224779461-1450494.3241
1-arachidonoyl-GPE (20:4n6)LPE 20:4/0:0ME22952542607465-1450502.2928
1-linoleoyl-GPE (18:2)LPE 18:2/0:0ME22953152925130-1482478.2928
myristoylcarnitineCAR 14:0ME22959253477791-1350372.3108
1-(1-enyl-oleoyl)-GPE (P-18:1)LPE P-18:1 or LPE O-18:2ME229510--1566464.3136
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME229511--2154766.5745
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME229512--2270724.5276
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)PC P-16:0/18:2 or PC O-16:1/18:2ME229513--2226742.5745
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)PE P-16:0/18:2 or PE O-16:1/18:2ME229514--2351700.5276
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)PC P-16:0/18:1 or PC O-16:1/18:1ME229515--2443744.5902
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)PE P-16:0/18:1 or PE O-16:1/18:1ME229516--2600702.5432
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...PC P-16:0/16:1 or PC O-16:1/16:1ME229517--2218716.5589
1-(1-enyl-palmitoyl)-GPE (P-16:0)LPE P-16:0 or LPE O-16:1ME229520--1558438.2979
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)PE P-18:0/18:2 or PE O-18:1/18:2ME229522--2633728.5589
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME229523--2950730.5745
13-HOTrE13S-HOTrEME229563--1313277.2162
1-arachidonoyl-GPC (20:4n6)LPC 20:4/0:0ME229524-C052081460544.3398
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME229526--1907608.465
1-linolenoyl-GPC (18:3)LPC 18:3ME229527--1422518.3241
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)PC 18:2/20:4ME229528--1969806.5694
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)PC 18:2/18:3ME229529--1939780.5538
1-oleoyl-2-linoleoyl-glycerol (18:1/18:2)DG 18:1_18:2ME229532--3115636.5562
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)PC 18:1_18:2ME229533--2165784.5851
1-oleoyl-3-linoleoyl-glycerol (18:1/18:2)DG 18:1_18:2ME229535--3223636.5562
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)PC 16:1_18:3ME229538--1850754.5381
1-palmitoleoyl-2-linoleoyl-GPC (16:1/18:2)PC 16:1/18:2ME229539--2003756.5538
1-palmitoleoyl-3-oleoyl-glycerol (16:1/18:1)DG 16:1_18:1ME229541--3154610.5405
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)PC 16:0/16:1ME229550--2160732.5538
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME229551--2653762.6007
1-palmitoyl-3-linoleoyl-glycerol (16:0/18:2)DG 16:0_18:2ME229552--3197610.541
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)PC 18:0/18:2ME229557--2380786.6007
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME229559--2644788.6164
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME229560--2858746.5694
arachidonoylcholineArachidonoylcholineME229569--1390390.3367
behenoyl sphingomyelin (d18:1/22:0)SM 18:1;O2/22:0ME229570--3083787.6688
cis-4-decenoyl carnitineCAR 10:1ME229575--1057314.2326
dihomo-linolenoyl-choline-ME229578--1424392.3523
docosahexaenoylcholine-ME229579--1378414.3367
eicosapentaenoylcholine-ME229580--1343388.321
gamma-tocopherol/beta-tocopherolbeta-tocopherolME229582--2384416.3643
glycosyl-N-palmitoyl-sphingosineHexCer 18:1;O2/16:0ME229583--2623700.5722
glycosyl-N-stearoyl-sphingosineHexCer 18:1;O2/18:0ME229584--3053728.6035
lactosyl-N-palmitoyl-sphingosineLacCer 18:1;O2/16:0ME229587--2527862.625
myristoleoylcarnitineCAR 14:1ME229591--1316370.2947
O-desmethylvenlafaxineDesvenlafaxineME229595--660264.1958
oleoylcholineOleoylcholineME229600--1449368.3523
palmitoleoylcarnitineCAR 16:1ME229601--1357398.3265
palmitoloelycholine-ME229602--1385340.321
sphingomyelin (d18:1/15:0, d16:1/17:0)SM 33:1;O2ME229618--2082689.5592
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME229619--2312717.5905
sphingomyelin (d18:1/20:0, d16:1/22:0)SM 38:1;O2ME229621--2685759.6375
sphingomyelin (d18:1/20:1, d18:2/20:0)SM 38:2;O2ME229622--2383757.6218
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)SM 39:1;O2ME229623--2793773.6531
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)SM 40:2;O2ME229624--2666785.6531
sphingomyelin (d18:1/24:1, d18:2/24:0)SM 42:2;O2ME229625--3033813.6844
sphingomyelin (d18:2/14:0, d18:1/14:1)SM 32:2;O2ME229626--1860673.5279
sphingomyelin (d18:2/16:0, d18:1/16:1)SM 34:2;O2ME229627--2002701.5592
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)SM 41:2;O2ME229628--2845799.6687
sphingomyelin (d18:2/24:1, d18:1/24:2)SM 42:3;O2ME229629--2635811.6687
tricosanoyl sphingomyelin (d18:1/23:0)SM 18:1;O2/23:0ME229635--3330801.6844


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME22971647C006712064.2129.0557
3-methyl-2-oxobutyrateKetoisovaleric acidME22971549C001411465115.0401
alpha-ketobutyrate3-Methyl pyruvic acidME22976958C00109949.2101.0244
4-methyl-2-oxopentanoateKetoleucineME22973770C002332170129.0557
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME229719107C056292860149.0608
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME229735127C006421361.1151.0401
benzoateBenzoic acidME229776243C001801750121.0295
citrateCitric acidME229790311C00158582191.0197
caprylate (8:0)Caprylic acidME229785379C064234362143.1078
hippurateHippuric acidME229838464C015862106.9178.051
2-aminoadipatealpha-Aminoadipic acidME229679469C00956639.2160.0615
malateMalic acidME229857525C00149615.6133.0143
lactateLactic acidME229852612C00186681.689.0244
glycerolGlycerolME229822753C0011675891.0401
hypoxanthineHypoxanthineME229842790C002621291.2135.0312
indoleacetateIndoleacetic acidME229845802C009542200174.0561
pipecolatePipecolic acidME229908849C004081050128.0717
oxalate (ethanedioate)Oxalic acidME229894971C0020960388.988
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME229736979C011791690.1179.035
palmitate (16:0)Palmitic acidME229897985C002495618255.233
phosphoethanolaminePhosphoethanolamineME2299071015C00346638140.0118
phosphatePhosphoric acidME2299061061C0000960896.9696
sulfate-ME2299271118C0005961696.9601
uracilUracilME2299401174C001061086111.02
urateUric acidME2299411175C00366757.1167.0211
xanthineXanthineME2299461188C00385910151.0262
vanillylmandelate (VMA)Vanillylmandelic acidME2299451245C05584941197.0456
4-acetamidophenolAcetaminophenME2297221983C068042173.7150.0561
theophyllineTheophyllineME2299352153C071302356.9179.0575
azelate (nonanedioate)Azelaic acidME2297752266C082611276187.0976
celecoxibCelecoxibME2297872662C075895283380.0686
caprate (10:0)Capric acidME2297832969C015715090.7171.1391
hydrochlorothiazideHydrochlorothiazideME2298403639C070412046295.9572
ibuprofenIbuprofenME2298443672D001264925205.1234
phenyllactate (PLA)Phenyllactic acidME2299053848C056072208165.0557
laurate (12:0)Lauric acidME2298533893C026795300199.1704
omeprazoleOmeprazoleME2298934594C073244673344.1074
palmitoyl ethanolamidePalmitoyl-EAME2299004671C165126300298.2752
paraxanthineParaxanthineME2299024687C137472279179.0575
saccharinSaccharinME2299215143D010851999.7181.9917
sebacate (decanedioate)Sebacic acidME2299225192C082771788201.1132
stearate (18:0)Stearic acidME2299235281C015305872283.2643
valsartanValsartanME2299445650-4228434.2198
cortisolCortisolME2297915754C007354713.2361.202
thyroxineThyroxineME2299375819C018294808775.6794
aspartateAspartic acidME2297745960C00049640132.0302
sucroseSucroseME2299265988C00089865341.1089
inosineInosineME2298476021C002941602.1267.0735
uridineUridineME2299426029C002991457.6243.0623
cytidineCytidineME2297946175C004751325242.0782
pantothenatePantothenic acidME2299016613C008641498.7218.1034
taurocholateTaurocholic acidME2299296675C051225150514.2844
pyridoxate4-Pyridoxic acidME2299186723C008472185182.0459
guanosineGuanosineME2298366802C003871662282.0844
1-hydroxy-2-naphthalenecarboxylate1-Hydroxy-2-naphthoateME2296486844C032033930187.0401
5-oxoprolinePyroglutamic acidME2297457405C01879738.5128.0353
caproate (6:0)Caproic acidME2297848892C015852713.7115.0765
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME2297019378C036721379181.0506
chenodeoxycholateChenodeoxycholic acidME22978810133C025285264391.2854
glycocholateGlycocholic acidME22982810140C019215163464.3018
2-hydroxyhippurate (salicylurate)Salicyluric acidME22968610253C075882184194.0459
3-indoxyl sulfateIndoxyl sulfateME22971210258-2222.2212.0023
isovalerateIsovaleric acidME22985010430C082621564101.0608
suberate (octanedioate)Suberic acidME22992510457C08278804.3173.0819
hexadecanedioateHexadecanedioic acidME22983710459C196154615285.2071
margarate (17:0)Margaric acidME22985810465-5731269.2486
16-hydroxypalmitateJuniperic acidME22967410466C182185236.2271.2279
arachidate (20:0)Arachidic acidME22977210467C064256295311.2956
4-androsten-3beta,17beta-diol disulfate (1)4-Androsten-3beta,17beta-diol disulfateME22972810634C042953740224.0618
4-androsten-3beta,17beta-diol disulfate (2)4-Androsten-3beta,17beta-diol disulfateME22972910634C042954065224.0624
N-acetylglycineN-AcetylglycineME22986810972-731116.0353
myristate (14:0)Myristic acidME22986211005C064245440227.2017
glycochenodeoxycholateGlycochenodeoxycholic acidME22982412544C054665236.1448.3068
nonadecanoate (19:0)Nonadecylic acidME22988612591C165356068297.2799
dehydroisoandrosterone sulfate (DHEA-S)Dehydroepiandrosterone sulfateME22979512594C045554745367.1585
dodecanedioateDodecanedioic acidME22980512736C026782990229.1445
tetradecanedioateTetradecanedioic acidME22993413185-4000257.1758
2'-deoxyuridineDeoxyuridineME22967813712C005261586111.02
pentadecanoate (15:0)Pentadecylic acidME22990313849C165375521241.2173
dihydroferulic acidDihydroferulic acidME22979914340-1928195.0663
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME22966414900-6400255.2329
pseudouridinePseudouridineME22991715047C020671100243.0623
3-hydroxymyristate3-Hydroxytetradecanoic acidME22970816064-5335243.1966
4-acetamidobutanoate4-Acetamidobutanoic acidME22972118189C02946893.7144.0666
2-hydroxydecanoate2-Hydroxycapric acidME22968521488-4840187.134
N-(2-furoyl)glycine2-FuroylglycineME22986421863-1525.8168.0302
O-methylcatechol sulfate-ME22988822473-2344203.002
S-methylcysteineMethylcysteineME22992024417-880134.0281
3-hydroxydecanoate3-Hydroxydecanoic acidME22970426612-4634.7187.134
3-hydroxyoctanoate3-Hydroxyoctanoic acidME22970926613-3446159.1027
I-urobilinogenMesobilirubinogenME22984326818C057904190591.3188
ursodeoxycholateUrsodeoxycholic acidME22994331401C078805055391.2854
4-hydroxychlorothalonil4-HydroxychlorothalonilME22973334217-4427244.9082
13-HODE + 9-HODEHODEME22967143013-5275295.2283
xanthosineXanthosineME22994764959C017621075.3283.0684
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME22964064960C07326802163.0612
3-methylhistidine3-MethylhistidineME22971764969C01152906.3168.0779
homocitrullineHomocitrullineME22983965072C02427789.1188.1041
N-acetylvalineN-AcetylvalineME22987766789-1704158.0823
N-acetyltyrosineN-AcetyltyrosineME22987668310-1680222.0772
7-methylurate7-Methyluric acidME22975969160-1138181.0367
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME22977769362-1027117.0557
2-hydroxystearate2-Hydroxystearic acidME22968969417C030455695299.2592
palmitic amidePalmitamideME22989869421-6690254.2489
1-methylurate1-Methyluric acidME22965469726C163591099181.0367
octadecanedioateOctadecanedioic acidME22989070095-5043313.2384
1,3-dimethylurate1,3-Dimethyluric acidME22963970346-1671.4195.0524
3-methylxanthine3-MethylxanthineME22971870639C163571700165.0418
N-acetylleucineN-AcetylleucineME22987170912C027102400172.0979
glycolithocholate sulfateSulfoglycolithocholic acidME22983472222C113015011255.6307
phenol sulfatePhenyl hydrogen sulfateME22990474426C021802156172.9914
N-acetylphenylalanineN-AcetylphenylalanineME22987374839C035192597206.0823
eicosanodioateEicosanedioic acidME22980875502-5200.9341.2697
N-acetylhistidineN-AcetylhistidineME22986975619C02997900196.0728
N-acetyl-beta-alanineN-Acetyl-beta-alanineME22986576406C01073773130.051
1-myristoylglycerol (14:0)MG 16:3ME22965679050C018856353.3227.2016
1,3,7-trimethylurate1,3,7-Trimethyluric acidME22963879437C163611985209.068
1-methylxanthine1-MethylxanthineME22965580220C163581568.8165.0418
3,7-dimethylurate3,7-Dimethyluric acidME22970083126C163601418.2195.0524
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME22976783697C032641840131.0714
4-acetaminophen sulfateParacetamol sulfateME22972483939C068041792230.0129
4-acetamidophenylglucuronidep-AcetamidophenylglucuronideME22972383944-1400326.0881
3-(N-acetyl-L-cystein-S-yl) acetaminophen3-(N-Acetyl-L-cystein-S-yl) acetaminophenME22970283967-2094311.0707
butyrylglycineN-ButyrylglycineME22978188412-1470144.0666
1,7-dimethylurate1,7-Dimethyluric acidME22964191611C163561578.6195.0524
1-methylhistidine1-MethylhistidineME22965392105C011521227168.0779
N6-acetyllysineN6-AcetyllysineME22988392832C027271059187.1088
2-hydroxypalmitate2-Hydroxypalmitic acidME22968892836-5511.2271.2279
indolelactateIndolelactic acidME22984692904C020432286204.0666
3b-hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME22972092997-5205373.2748
5,6-dihydrothymineDihydrothymineME22974093556C009061637.8127.0513
2-hydroxyoctanoate2-Hydroxyoctanoic acidME22968794180-3736.8159.1027
3-hydroxylaurate3-Hydroxydodecanoic acidME22970794216-5175215.1653
gamma-glutamyltyrosinegamma-GlutamyltyrosineME22982194340-1240309.1092
5-bromotryptophan5-Bromo-tryptophanME22974196735-3525280.9931
propionylglycinePropionylglycineME22991598681-960130.051
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME22976899823-1126117.0557
alpha-hydroxycaproate2-Hydroxyhexanoic acidME22976699824-1920131.0714
pregnenolone sulfatePregnenolone sulfateME229913105074-5100395.1898
cysteine s-sulfateCysteine-S-sulfateME229793115015C05824640.9199.9693
glycolithocholateGlycolithocholic acidME229833115245C155575357.1432.3119
2-palmitoylglycerol (16:0)MG 0:0/16:0/0:0ME229697123409-6300255.2329
pregnanediol-3-glucuronidePregnanediol-3-glucuronideME229910123796-5145495.2963
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME229703123979-2840239.0925
acisogaAcisogaME229763129397-2297183.1139
umbelliferone sulfateUmbelliferone sulfateME229939129659-2442.8240.9812
gamma-CEHCgamma-CEHCME229816133098-3843263.1289
21-hydroxypregnenolone disulfate21-HydroxypregnenoloneME229699134595C054853935245.0671
prolineProlineME229914145742C00148778114.0561
N-palmitoylglycineN-Palmitoyl glycineME229882151008-5580312.2544
4-hydroxyhippurate4-Hydroxyhippuric acidME229734151012-1475194.0459
13-methylmyristateIsopentadecylic acidME229672151014-5499241.2173
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME229705151492-1725131.0714
ethyl glucuronideEthyl glucuronideME229813152226-793221.0667
17alpha-hydroxypregnenolone sulfate17-Hydroxypregnenolone sulfateME229677152971-4800411.1847
p-cresol-glucuronideP-Cresol glucuronideME229896154035-2420283.0823
olmesartanOlmesartanME229892158781D052463747445.1994
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME229771159663-5022369.1741
N-acetyltaurineN-AcetyltaurineME229874159864-800166.018
hydroquinone sulfateQuinol sulfateME229841161220C005301395188.9863
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME229884161466-2164411.127
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME229683164623-1800131.0714
5-hydroxyhexanoate5-Hydroxycaproic acidME229743170748-1267131.0714
eugenol sulfateEugenol sulfateME229815180632-3782243.0333
2-aminophenol sulfate2-Aminophenyl sulfateME229681181670-1677188.0023
N-acetylglutamineN-AcetylglutamineME229867182230C02716771187.0724
deoxycholateDeoxycholic acidME229796222528C044835294391.2854
cortisoneCortisoneME229792222786C007624572.5359.1864
5alpha-androstan-3beta,17beta-diol disulfate-ME229750242332C125253880225.0697
taurochenodeoxycholateTaurochenodeoxycholic acidME229928387316C054655250498.2895
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME229919439155C000211832.4383.1143
2-aminobutyrate2-Aminobutyric acidME229680439691C02261732102.0561
N-formylmethionineN-FormylmethionineME229878439750C031451543.8176.0387
taurolithocholate 3-sulfateTaurolithocholic acid sulfateME229932440071C036425026.7280.6221
arachidonate (20:4n6)Arachidonic acidME229773444899C002195535303.233
5-methyluridine (ribothymidine)RibothymidineME229744445408-1778.1257.0779
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME229801445580C064295525327.233
palmitoleate (16:1n7)Palmitoleic acidME229899445638C083625475253.2173
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME229809446284C064285450301.2173
N-acetylmethionineN-AcetylmethionineME229872448580C027121787190.0543
3-hydroxyhippurate3-Hydroxyhippuric acidME229706450268-1687194.0459
O-sulfo-L-tyrosineSulfotyrosineME229889514186-990260.0234
tricosenoate (23:1)Tricosenoic acidME229938543855-6400351.3269
isovalerylglycineIsovalerylglycineME229851546304-1950158.0823
N-acetylcitrullineN-AcetylcitrullineME229866656979C15532940216.099
N-acetyltryptophanN-Acetyl-tryptophanME229875700653C031372630245.0932
cinnamoylglycineCinnamoylglycineME229789709625-3127204.0666
N-formylphenylalanineN-FormylphenylalanineME229879759256-2400192.0666
taurodeoxycholateTaurodeoxycholic acidME2299312733768C054635257.4498.2895
N-acetylisoleucineN-AcetylisoleucineME2298702802421-2325172.0979
6-oxopiperidine-2-carboxylic acid6-oxopiperidine-2-carboxylic acidME2297573014237-964.5142.051
3-hydroxysebacate3-Hydroxysebacic acidME2297113017884-1282.1217.1081
glycodeoxycholateGlycodeoxycholic acidME2298303035026C054645281448.3068
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME2297583081085C173375288.1429.301
17-methylstearateXi-17-Methyloctadecanoic acidME2296763083779-5993297.2799
catechol sulfateCatechol sulfateME2297863083879C000901906188.9863
1-palmitoyl-GPG (16:0)LPG 16:0/0:0ME2296623300276-5570483.2728
gamma-glutamyltryptophangamma-GlutamyltryptophanME2298203989307-1960332.1252
p-cresol sulfatep-Cresol sulfateME2298954615423C014682890187.0071
5alpha-pregnan-3(alpha or beta),20beta-diol disulf...-ME2297525127902-4310239.0853
bilirubin (Z,Z)BilirubinME2297795280352C004864796583.2562
linoleate (18:2n6)Linoleic acidME2298545280450C015955535279.233
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME2297985280581C032425596305.2486
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME2298555280934C064265450277.2173
erucate (22:1n9)cis-Erucic acidME2298125281116C083166355.6337.3112
myristoleate (14:1n5)Myristoleic acidME2298635281119C083225346.9225.186
2-arachidonoylglycerol (20:4)MG 20:4ME2296825282280C138566170303.2329
1-arachidonylglycerol (20:4)MG 20:4ME2296445282281C138576450303.2329
eicosenoate (20:1)cis-Gondoic acidME2298105282768-5950309.2799
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME2298005282807C165336034335.2956
linoleoyl ethanolamideLinoleoyl-EAME2298565283446-6150322.2752
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME2296595283468-6500281.2486
1-linoleoylglycerol (18:2)MG 18:2ME2296525283469-6477279.2329
5-dodecenoate (12:1n7)5-Dodecenoic acidME2297425312378-5224197.1547
10-heptadecenoate (17:1n7)10Z-Heptadecenoic acidME2296665312435-5555267.233
stearidonate (18:4n3)Stearidonic acidME2299245312508C163005395275.2017
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME2296675312513-5780295.2643
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME2298595312531-5650305.2486
docosatrienoate (22:3n3)13,16,19-Docosatrienoic acidME2298045312556C165345823333.2799
12-HETE12-HETEME2296705312983-5326319.2279
bilirubin (E,E)BilirubinME2297785315454-4294583.2562
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME2296955319879-6300281.2486
biliverdinBiliverdinME2297805353439C005004695.6581.2406
2-linoleoylglycerol (18:2)MG 18:2ME2296905365676-6250279.2329
1-oleoyl-GPA (18:1)LPA 18:1/0:0ME2296575497152-5615435.2517
adrenate (22:4n6)Adrenic acidME2297655497181C165275678331.2643
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME2296616419701C040365600409.2361
4-vinylphenol sulfate4-HydroxystyreneME2297396426766C056273320199.0071
N-linoleoylglycineN-linoleoylglycineME2298806433346-5510336.2544
N-oleoyltaurineN-Oleoyl taurineME2298816437033-5610388.2527
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME2297976439848C165255730307.2643
docosapentaenoate (n3 DPA; 22:5n3)DPAME2298026441454C165135571329.2486
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME2298036441454C165135624.5329.2486
gamma-glutamylmethioninegamma-GlutamylmethionineME2298197009567-1268277.0864
9-hydroxystearate9-Hydroxy stearic acidME2297619570127-5384299.2592
tauroursodeoxycholateTauroursodeoxycholic acidME2299339848818-5025498.2895
9,10-DiHOME9,10-DiHOMEME2297609966640C148285180313.2384
12,13-DiHOME12,13-DiHOMEME22966910236635C148295137313.2384
isobutyrylglycineIsobutyrylglycineME22984810855600-1420144.0666
C-glycosyltryptophanC-GlycosyltryptophanME22978210981970-1777365.1354
o-cresol sulfateo-Cresol sulfateME22988711615528-2796187.0071
glycoursodeoxycholateGlycoursodeoxycholic acidME22983512310288-5033448.3068
gamma-glutamylisoleucinegamma-GlutamylisoleucineME22981814253342-1635259.1299
15-methylpalmitate15-Methylpalmitic acidME22967317903417-5695269.2487
1-linolenoylglycerol (18:3)MG 18:3ME22964953480978-6214277.2173
10-undecenoate (11:1n1)10-Hendecenoic acidME229668--5085.8183.1391
1-(1-enyl-stearoyl)-GPE (P-18:0)LPE P-18:0 or LPE O-18:1ME229642--6500464.3146
1,2,3-benzenetriol sulfate (2)-ME229637--1709204.9812
16a-hydroxy DHEA 3-sulfate3beta,16alpha-Dihydroxyandrostenone sulfateME229675--4240383.1534
1-arachidonoyl-GPI (20:4)LPI 20:4/0:0ME229643--5482619.2889
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME229645--6220305.2486
1-dihomo-linoleoylglycerol (20:2)MG 20:2ME229646--6800307.2642
1-docosahexaenoylglycerol (22:6)MG 22:6ME229647--6150309.2224
1-linoleoyl-GPA (18:2)LPA 18:2/0:0ME229650--5483433.2361
1-linoleoyl-GPI (18:2)LPI 18:2/0:0ME229651--5494595.2889
1-oleoyl-GPI (18:1)LPI 18:1/0:0ME229658--5599597.3045
1-palmitoleoylglycerol (16:1)MG 16:1ME229660--6094253.2173
1-palmitoyl-GPI (16:0)LPI 16:0/0:0ME229663--5564571.2889
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME229665--5794.3599.3202
2-hydroxyacetaminophen sulfate2-Hydroxyacetaminophen sulfateME229684--1674246.0078
2-methoxyacetaminophen glucuronide2-Methoxyacetaminophen glucuronideME229691--1633356.0987
2-methoxyacetaminophen sulfate2-Methoxyacetaminophen sulfateME229692--1949260.0234
2-methoxyresorcinol sulfate-ME229693--1863218.9969
2-methylcitrate/homocitrateHomocitric acidME229694--575205.0354
2-palmitoleoylglycerol (16:1)MG 16:1ME229696--6016253.2173
2-stearoyl-GPE (18:0)LPE 0:0/18:0ME229698--6350480.3096
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME229710--1595.5173.9867
3-methoxycatechol sulfate (2)-ME229713--2200218.9969
3-methyl catechol sulfate (1)-ME229714--2790203.002
4-allylphenol sulfate4-Allylphenol sulfateME229725--3805213.0227
4-androsten-3alpha,17alpha-diol monosulfate (2)-ME229726--4712369.1741
4-androsten-3alpha,17alpha-diol monosulfate (3)-ME229727--5180369.1741
4-androsten-3beta,17beta-diol monosulfate (1)-ME229730--4500369.1741
4-androsten-3beta,17beta-diol monosulfate (2)-ME229731--4500369.1741
4-ethylphenylsulfate4-EthylphenolME229732-C136373580201.0227
4-methylcatechol sulfate-ME229738--2665203.002
5alpha-androstan-3alpha,17beta-diol disulfate5alpha-Androstan-3alpha,17beta-diol disulfateME229746--4275225.0697
5alpha-androstan-3alpha,17beta-diol monosulfate (1...-ME229747--4925371.1898
5alpha-androstan-3alpha,17beta-diol monosulfate (2...-ME229748--5080371.1898
5alpha-androstan-3beta,17alpha-diol disulfate5alpha-Androstan-3beta,17alpha-diol disulfateME229749--4215225.0697
5alpha-androstan-3beta,17beta-diol monosulfate (2)-ME229751--4685371.1898
5alpha-pregnan-3beta,20alpha-diol disulfate5alpha-Pregnan-3beta,20alpha-diol disulfateME229753--3962239.0853
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)-ME229754--5060399.2211
5alpha-pregnan-3beta,20beta-diol monosulfate (1)-ME229755--5180399.2211
6-hydroxyindole sulfate6-Hydroxyindole sulfateME229756--2498212.0023
acesulfameAcesulfameME229762--1581161.9867
aconitate [cis or trans]cis-Aconitic acidME229764-C00417580173.0092
andro steroid monosulfate (1)5alpha-Androstane-3alpha-ol-17-one sulfateME229770-C045553871383.1534
dopamine sulfate (2)-ME229806--1556.2232.0285
DSGEGDFXAEGGGVR-ME229807--2535731.3168
epiandrosterone sulfateEpiandrosteroneME229811-C076354855369.1741
etiocholanolone glucuronideAndrosterone 3-glucuronideME229814--4915465.2494
gamma-CEHC glucuronide-ME229817--2500439.161
glycerophosphoinositolsn-Glycero-3-phosphoinositolME229823--630333.0592
glycochenodeoxycholate glucuronide (1)Glycochenodeoxycholic acid 3-glucuronideME229825--4806311.6658
glycochenodeoxycholate glucuronide (2)Glycochenodeoxycholic acid 3-glucuronideME229826--4927311.6658
glycochenodeoxycholate sulfate-ME229827--4820263.6282
glycocholenate sulfateGlycocholenate sulfateME229829--4750254.6229
glycodeoxycholate sulfateGlycodeoxycholate sulfateME229831--4875263.6282
glycohyocholateGlycohyocholic acidME229832--5020464.3018
isoeugenol sulfate-ME229849--3893243.0333
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME229861--2873230.9969
methyl glucopyranoside (alpha + beta)Methyl glucoseME229860--1070193.0718
N6-succinyladenosineSuccinyladenosineME229885--980382.1004
oleate/vaccenate (18:1)Oleic acidME229891--5655281.2486
pregnanolone/allopregnanolone sulfate3alpha-Hydroxy-5beta-pregnane-20-oneME229911--5160397.2054
pregnen-diol disulfate-ME229912--3868238.0775
pregn steroid monosulfatePregnenolone sulfateME229909--5000397.2054
propyl 4-hydroxybenzoate sulfate-ME229916--3971259.0282
taurocholenate sulfateTaurocholenate sulfateME229930--4750279.6142
thymol sulfate-ME229936-C099084410229.054


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-hydroxyglutarate2-Hydroxyglutaric acidME22995643C026303352.8147.0299
alpha-ketoglutarate2-Oxoglutaric acidME22996751C000262700145.0143
2-isopropylmalate2-Isopropylmalic acidME22995777C025042605175.0612
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME22996187C060011619.1103.0401
allantoinAllantoinME229966204C023501672157.0367
salicylateSalicylic acidME230012338C00805802137.0242
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME229960441C010891443.3103.0401
methylmalonate (MMA)Methylmalonic acidME229996487C021703078.4117.0193
creatineCreatineME229972586C003002920130.0622
dihydroorotate4,5-Dihydroorotic acidME229973648C003371910.1157.0255
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME229954677C040391050133.0506
glutarate (pentanedioate)Glutaric acidME229983743C004892900131.035
glycerateGlyceric acidME229984752C002582070.4105.0193
guanidinoacetateGuanidoacetic acidME229987763C005812884116.0466
hydantoin-5-propionic acidHydantoin-5-propionic acidME229989782C055652080171.0411
malonateMalonic acidME229992867C003833447103.0037
myo-inositolMyo-inositolME229998892C001373506.3225.0616
orotateOrotic acidME230005967C002951638.1155.0098
phenylpyruvatePhenylpyruvic acidME230007997C00166845163.0401
pyruvatePyruvic acidME2300081060C00022108387.0088
succinateSuccinic acidME2300141110C000423149117.0193
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME2299591662C037612700161.0456
mannitol/sorbitolSorbitolME2299945780C015072260181.0718
trans-4-hydroxyprolinetrans-4-HydroxyprolineME2300165810C011572845.5130.051
alanineAlanineME2299655950C000412780.388.0404
serineSerineME2300135951C000652988104.0353
fructoseFructoseME2299775984C000952022.2179.0561
asparagineAsparagineME2299706267C001522951.1131.0462
quinateQuinic acidME2300096508C002962432.9191.0561
ribitolRibitolME2300106912C004741789.6151.0612
citrullineCitrullineME2299719750C003273250174.0884
methylsuccinateMethylsuccinic acidME22999710349-2800131.035
gluconateGluconic acidME22998010690C002572922195.051
ethylmalonateEthylmalonic acidME22997611756-2785131.035
mannoseMannoseME22999518950C001592200225.0616
N-acetylaspartate (NAA)N-Acetylaspartic acidME23000065065C010423143174.0408
N-acetylserineN-AcetylserineME23000265249-2000146.0459
N-acetylglutamateN-Acetylglutamic acidME23000170914C006243106188.0564
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME22998671920C006703003.1302.101
glucoseGlucoseME22998179025C000312342225.0616
N-acetylalanineN-AcetylalanineME22999988064C028471564.8130.051
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME22996388299C163661710197.068
orotidineOrotidineME23000692751C011032250287.0521
5-acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME229964108214C163651424225.0629
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME229985123874C012333075214.0486
galactonateGalactonic acidME229979128869C008803085195.051
threonateThreonic acidME230015151152C016202384135.0299
N-acetylthreonineN-AcetylthreonineME230003152204-1700160.0615
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME229958188979-1443.3117.0557
erythritolErythritolME229974222285C005031491167.0561
imidazole lactateImidazolelactic acidME229990440129C055682241.6155.0462
maleateMaleic acidME229991444266C013842510115.0037
glucuronateGlucuronic acidME229982444791C001913233.3193.0354
fumarateFumaric acidME229978444972C001223084115.0037
3-methylglutaconate3E-Methylglutaconic acidME2299621551553-2579.6143.035
erythronate*Erythronic acidME2299752781043-2186135.0299
ribonateRibonic acidME2300115460677C016852425165.0405
gulonic acid*Gulonic acidME2299889794176-2750195.051
N-delta-acetylornithineN(5)-Acetyl-ornithineME2300049920500-2719.9173.0932
maltoseMaltoseME22999310991489C002083329.4387.1144
1-arachidonoyl-GPA (20:4)LPA 20:4/0:0ME229948--1393457.2361
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)PI 16:0/20:4ME229949--892857.5186
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)PI 16:0/18:2ME229950--910833.5185
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*PI 16:0/18:1ME229951--893835.5342
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME229952--870885.5495
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)PI 18:0/18:2ME229953--910861.5499
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME229955--1258103.0401
arabitol/xylitolArabitolME229968--1932.4151.0612
arabonate/xylonateArabinonic acid/Xylonic acidME229969--2664.6165.0405


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