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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
1-methylguanidineMethylguanidineME72998210111C022942149-
1-methylimidazoleacetateMethylimidazoleacetic acidME72998375810C058282064-
1-methylnicotinamide1-Methyl nicotinamideME72998410129985C029181940-
1-methylurate1-Methyluric acidME72998569726C163591461-
2-aminobutyrate2-Aminobutyric acidME729986439691C022612059-
2-aminoheptanoate2-Aminoheptanoic acidME729987227939-3160-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME7299886426901-3035-
2-methylbutyrylglycine2-MethylbutyrylglycineME729989193872-2000-
2-methylmalonyl carnitineCAR DC3:0;2MeME72999053481628-2440-
2-piperidinone2-PiperidinoneME72999112665-1675-
3-aminoisobutyrate3-Aminoisobutanoic acidME72999364956C051452215-
3-(cystein-S-yl)acetaminophen*3-(Cystein-S-yl)acetaminophenME7299925233914-2420-
3-hydroxybutyrylcarnitine (1)CAR 4:0;3OHME72999453481617-2400-
3-hydroxybutyrylcarnitine (2)CAR 4:0;3OHME729995--2340-
3-hydroxyquinine3-HydroxyquinineME729996441264C073443271-
3-methoxytyrosine3-MethoxytyrosineME7299971670-2555-
3-methylglutarylcarnitine (2)CAR DC5:0;3MeME729998128145-2675-
3-ureidopropionateUreidopropionic acidME729999111C02642875-
4-acetamidobutanoate4-Acetamidobutanoic acidME73000018189C029461350-
4-guanidinobutanoate4-Guanidinobutanoic acidME730001500C010352320-
4-imidazoleacetateImidazoleacetic acidME73000296215C028352055-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME7300031826C056351893-
5-hydroxylysine5-HydroxylysineME7300041029C167412790-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME730005439176C001702752-
7-methylguanine7-MethylguanineME73000611361C022422175-
7-methylxanthine7-MethylxanthineME73000768374C163531350-
acetylcarnitineCAR 2:0ME7300081C025712282-
adenineAdenineME730009190C001472221-
adenosineAdenosineME73001060961C002122169-
adipoylcarnitineCAR DC6:0ME730011--2558-
alanineAlanineME7300125950C000411700-
alliinAlliinME73001387310C082651470-
allo-isoleucineAlloisoleucineME730014--2775-
alpha-hydroxymetoprololalpha-HydroxymetoprololME730015114962-2900-
anthranilate2-Aminobenzoic acidME730016227C001082606-
arginineArginineME730017232C000622825-
argininosuccinateArgininosuccinic acidME730018-C034062745-
asparagineAsparagineME7300196267C001521225-
aspartateAspartic acidME7300205960C000491165-
atenololAtenololME7300212249D002352668-
benzoylcarnitine*BenzoylcarnitineME730022--3041-
benzoylecgonineBenzoyl ecgonineME730023442997C108473061-
beta-alaninebeta-AlanineME730024239C000991939-
betaineBetaineME730025247C007191064-
butyrylcarnitineCAR 4:0ME730026439829C028622860-
caffeineCaffeineME7300282519C074812106-
carbamazepine 10,11-epoxide*-ME7300292555C074963020-
carnitineCarnitineME73003010917C003181978-
C-glycosyltryptophanC-GlycosyltryptophanME73002710981970-2685-
cholineCholineME730031305C001141961-
choline phosphateCholine phosphateME7300321014C00588700-
citrullineCitrullineME7300339750C003271520-
cotinineCotinineME730034854019-2213-
cotinine N-oxideCotinine N-oxideME7300359815514-1377-
creatineCreatineME730036586C003001947-
creatinineCreatinineME730037588C007912055-
cys-gly, oxidizedCYS-GLY, oxidizedME730038333293-2947-
cystathionineCystathionineME730039439258C022912270-
cysteineCysteineME7300405862C000971488-
cysteine s-sulfateCysteine-S-sulfateME730041115015C05824565-
cysteine sulfinic acid3-Sulfino-alanineME730042109C00606597-
cysteinylglycineCys-GlyME730043439498C014192132-
cystineCystineME73004467678C004912000-
deoxycarnitine3-DehydroxycarnitineME730045134C011812052-
diglycerolDiglycerolME73004642953-818-
dimethylarginine (SDMA + ADMA)DimethylarginineME730048123831C036262850-
dimethylglycineDimethylglycineME730049673C010261104-
dimethyl sulfoneDimethyl sulfoneME7300476213C11142832-
ectoineEctoineME730050126041C062311980-
ergothioneineErgothioneineME7300513032311C05570850-
famotidineFamotidineME7300525702160D003182718-
gabapentinGabapentinME730053-D003323123-
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME730054--2380-
gamma-glutamylalaninegamma-GlutamylalanineME730056440103-1986-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME730055--2717-
gamma-glutamylglutamategamma-Glutamylglutamic acidME73005792865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME730058150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME730059165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME7300607017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME73006114253342-2940-
gamma-glutamylleucinegamma-GlutamylleucineME730062151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME7300637009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME730064111299-2992-
gamma-glutamylthreonine*gamma-GlutamylthreonineME730065--1750-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME73006694340-2508-
gamma-glutamylvalinegamma-GlutamylvalineME7300677015683-2700-
glutamateGlutamic acidME730068611C000251500-
glutamineGlutamineME7300695961C000641291-
glutarylcarnitine (C5)CAR 5:0ME73007071464488-2393-
glycerol 3-phosphatesn-Glycero-3-phosphateME730071754C00093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME730072123874C01233659-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME730073--516-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME73007471920C00670672-
glycineGlycineME730075750C000371375-
glycylvalineGly-ValME73007697417-2734-
guanidinoacetateGuanidoacetic acidME730077763C005811937-
guanidinosuccinateGuanidinosuccinic acidME73007897856C031391892-
hexanoylcarnitineCAR 6:0ME7300796426853-3308-
histidylalanineHis-AlaME730080351667-3014-
homoarginineHomoarginineME7300819085C019242882-
homocitrullineHomocitrullineME73008265072C024271908-
homostachydrine*(S)-HomostachydrineME730083441447C082831750-
hydroxycotininetrans-3-HydroxycotinineME73008410219774-2030-
hypotaurineHypotaurineME730085107812C00519724-
imidazole lactateImidazolelactic acidME730086440129C055682040-
imidazole propionateImidazole propanoateME73008770630-2263-
indoleacetateIndoleacetic acidME730088802C009542850-
indolelactateIndolelactic acidME73008992904C020432600-
indolepropionate3-Indolepropionic acidME7300903744-3205-
indolin-2-oneIndolin-2-oneME730091321710C123122575-
isobutyrylcarnitineCAR 3:0;2MeME730092168379-2810-
isoleucineIsoleucineME7300936306C004072800-
isovalerylcarnitineCAR 4:0;3MeME7300946426851-3085-
kynurenineKynurenineME730095161166C003282739-
lamotrigineLamotrigineME7300963878D003543379-
leucineLeucineME7300976106C001232864-
leucylglutamine*Leu-GlnME7300984305457-2620-
leucylglycineLeu-GlyME73009979070-2778-
lysineLysineME7301005962C000472850-
lysylleucineLys-LeuME7301014682588-3370-
malonylcarnitineCAR DC3:0ME73010222833583-2086-
melamineMelamineME7301037955C087372153-
meprobamateMeprobamateME7301044064D003762994-
metforminMetforminME7301054091C071512817-
methionineMethionineME7301066137C000732526-
methionine sulfoneMethionine sulfoneME73010769961-1250-
methionine sulfoxideMethionine sulfoxideME730108158980C029891272-
methyl indole-3-acetateIndole-3-methyl acetateME73010974706-3339-
methylsuccinoylcarnitine (1)-ME730110--2589-
metoprololMetoprololME7301114171D023583312-
metoprolol acid metabolite*-ME73011262936-2950-
mycophenolic acid glucuronide-ME7301136442661-3095-
N1-methyladenosine1-MethyladenosineME73013327476C024942120-
N1-methylinosine1-MethylinosineME73013465095-1430-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME73013592919-2210-
N4-acetylcytidineN4-AcetylcytidineME730136107461-1580-
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME730138--2500-
N6-methyladenosineN6-MethyladenosineME730139102175-2264-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME730137440120C037932825-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME730114--2100-
N-acetylarginineN-AcetylarginineME73011667427C025622245-
N-acetylasparagineN-AcetylasparagineME73011799715-785-
N-acetyl-cadaverineN-AcetylcadaverineME730115--2385-
N-acetylcarnosineN-AcetylcarnosineME7301189903482-2141-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME730119--715-
N-acetylglutamineN-AcetylglutamineME730120182230C02716845-
N-acetylhistamineN-AcetylhistamineME73012169602C051352287-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME730122193368-880-
N-acetylneuraminateN-Acetylneuraminic acidME730123439197C00270660-
N-acetylprolineN-Acetyl-prolineME730124322640-1695-
N-acetylputrescineN-AcetylputrescineME730125122356C027142230-
N-acetylserineN-AcetylserineME73012665249-811-
N-alpha-acetylornithineN-AcetylornithineME730127439232C004372000-
N-desmethyl tramadol-ME730128--3360-
N-ethylglycinexylidideMonoethylglycinexylidideME73012924415C165613209-
nicotinamideNiacinamideME730140936C001531942-
nicotinate ribonucleosideD-RibosylnicotinateME730141161234C058411536-
nicotinurateNicotinuric acidME73014268499C053802040-
N-methylpipecolateN-methyl pipecolic acidME730130--1932-
N-methylprolineN-Methyl-prolineME730131557-1335-
N-methyltaurineN-MethyltaurineME730132--670-
O-desmethyltramadolO-DesmethyltramadolME730143--3045-
O-desmethyltramadol glucuronide-ME730144--2741-
ornithineOrnithineME7301456262C000772800-
paraxanthineParaxanthineME7301464687C137471810-
phenylacetylcarnitine-ME730147--3092-
phenylacetylglutamateN-Phenylacetylglutamic acidME73014811579826-2357-
phenylacetylglutaminealpha-N-PhenylacetylglutamineME73014992258C041482145-
phenylalaninePhenylalanineME7301506140C000792878-
phenylalanylalaninePhe-AlaME730151--2909-
phenylpropanolaminePhenylpropanolamineME73015226934C079113034-
picolinatePicolinic acidME7301531018C10164910-
pimeloylcarnitine/3-methyladipoylcarnitineCAR DC7:0ME730154--2773-
pipecolatePipecolic acidME730155849C004082200-
pro-hydroxy-proPro-hydroxyProME73015611673055-2128-
prolineProlineME730157145742C001481603-
prolylglycinePro-GlyME730158--2136-
propionylcarnitineCAR 3:0ME730159107738C030172590-
pseudoephedrinePseudoephedrineME7301607028C027653041-
pyridoxalPyridoxalME7301611050C002502343-
pyroglutamine*PyroglutamineME730162134508-1900-
ranitidineRanitidineME7301633001055D004222910-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME7301641196C043221528-
S-allylcysteineS-AllylcysteineME73016598280-2690-
serineSerineME7301675951C000651239-
serotoninSerotoninME7301685202C007802550-
sitagliptinSitagliptinME73016911306691-3356-
S-methylmethionineS-MethylmethionineME730166458C053192584-
stachydrineStachydrineME730170115244C101721440-
suberoylcarnitineCAR DC8:0ME730171--2964-
succinateSuccinic acidME7301721110C000421150-
succinylcarnitineCAR DC4:0ME730173--2291-
sulfamethoxazoleSulfamethoxazoleME7301745329D002852405-
theanineN(5)-Ethyl-glutamineME730175439378C010472180-
theobromineTheobromineME7301765429C074801600-
theophyllineTheophyllineME7301772153C071301870-
thioprolineThioprolineME730178--1250-
threonineThreonineME7301796288C001881514-
tiglylcarnitineCAR 4:1;2MeME73018022833596-2962-
TramadolTramadolME73018133741D086233288-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME7301825810C011571064-
trans-urocanateUrocanic acidME730183736715C007852285-
triamtereneTriamtereneME7301845546D003863164-
triethanolamineTriethanolamineME7301857618C067711963-
trigonelline (N'-methylnicotinate)TrigonellineME7301865570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME7301871145C011042100-
trizma acetate2-Amino-2-methylol-propane-1,3-diolME7301886503C071821884-
tryptophanTryptophanME7301896305C000782986-
tryptophan betaineLenticinME730190442106C092132673-
tyrosineTyrosineME7301916057C000822430-
ureaUreaME7301921176C00086700-
valineValineME7301936287C001832479-
valylglutamineVal-GlnME7301945253209-2295-
valylleucineVal-LeuME730195352039-3138-


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
1-(1-enyl-oleoyl)-GPE (P-18:1)*LPE P-18:1 or LPE O-18:2ME730198--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME730199--2154-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME730200--2270-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME730201--2226-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...PE P-16:0/18:2 or PE O-16:1/18:2ME730202--2351-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME730203--2443-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME730204--2600-
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...PC P-16:0/16:1 or PC O-16:1/16:1ME730205--2218-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...PC P-16:0/16:0 or PC O-16:1/16:0ME73020611146967-2454-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME73020710917802-1547-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME730208--1558-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME7302099547058-2511-
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*PE P-18:0/18:2 or PE O-18:1/18:2ME730210--2633-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME730211--2950-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME730212--1649-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME7301965288075-2006-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME730197452110-2365-
1-arachidonoyl-GPC (20:4n6)*LPC 20:4/0:0ME730213-C052081460-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME73021442607465-1450-
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME730215--1907-
1-linolenoyl-GPC (18:3)*LPC 18:3ME730216--1422-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*PC 18:2/20:4ME730217--1969-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*PC 18:2/18:3ME730218--1939-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME73021911988421C041001465-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME73022052925130-1482-
1-oleoyl-2-linoleoyl-glycerol (18:1/18:2)DG 18:1_18:2ME730221--3115-
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*PC 18:1_18:2ME730222--2165-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*PE 18:1/18:2ME7302239546753-2270-
1-oleoyl-3-linoleoyl-glycerol (18:1/18:2)DG 18:1_18:2ME730224--3223-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME73022516081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME7302269547071-1554-
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*PC 16:1_18:3ME730227--1850-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME73022824779461-1450-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4)PC 16:0_20:4ME73022910747814-2091-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME7302309546800-2198-
1-palmitoyl-2-linoleoyl-glycerol (16:0/18:2)*DG 16:0_18:2ME7302319543695-3080-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME7302325287971-2160-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME7302339546747-2275-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME7302346436017-2358-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME7302355283496-2509-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME730236--2160-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME730237--2653-
1-palmitoyl-3-linoleoyl-glycerol (16:0/18:2)*DG 16:0_18:2ME730238--3197-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME73023986554-1525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME7302409547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME73024116219824-2300-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME7302425289133-2424-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*PC 18:0/18:2ME730243--2380-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*PE 18:0/18:2ME7302449546749-2522-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME730245--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME730246--2858-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME730247497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME7302489547068-1626-
2-aminooctanoate2-Aminocaprylic acidME73024969522-750-
2-hydroxyibuprofen2-HydroxyibuprofenME730250--807-
alpha-tocopherolalpha-TocopherolME73025114985C024772522-
arachidonoylcholineArachidonoylcholineME730252--1390-
behenoyl sphingomyelin (d18:1/22:0)*SM 18:1;O2/22:0ME730253--3083-
bilirubin (E,Z or Z,E)*BilirubinME7302545799469-1270-
bilirubin (Z,Z)BilirubinME7302555280352C004861840-
biliverdinBiliverdinME7302565353439C005001016-
carbamazepineCarbamazepineME7302572554D00252880-
cholesterolCholesterolME73025811025495C001872707-
cis-4-decenoyl carnitineCAR 10:1ME730259--1057-
decanoylcarnitineCAR 10:0ME73026010245190-1130-
dihomo-linolenoyl-choline-ME730261--1424-
diltiazemDiltiazemME73026239186C06958888-
diphenhydramineDiphenhydramineME7302633100C06960911-
docosahexaenoylcholine-ME730264--1378-
doxycyclineDoxycyclineME730265--829-
eicosapentaenoylcholine-ME730266--1343-
enalaprilEnalaprilME7302673222-900-
escitalopramEscitalopramME730268146570-908-
fexofenadineFexofenadineME7302693348C06999944-
fluoxetineFluoxetineME7302703386D003261025-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME730271--2384-
glycosyl-N-palmitoyl-sphingosineHexCer 18:1;O2/16:0ME730272--2623-
glycosyl-N-stearoyl-sphingosineHexCer 18:1;O2/18:0ME730273--3053-
hemeHemeME73027426945C000321124-
HWESASXX*-ME730275--810-
lactosyl-N-palmitoyl-sphingosineLacCer 18:1;O2/16:0ME730277--2527-
laurylcarnitineCAR 12:0ME73027810427569-1235-
lidocaineLidocaineME7302793676D00358746-
linoleoylcarnitine*CAR 18:2ME7302806450015-1430-
L-urobilinL-UrobilinME7302765280818C05793901-
myristoleoylcarnitine*CAR 14:1ME730281--1316-
myristoylcarnitineCAR 14:0ME73028253477791-1350-
norfluoxetine-ME7302854541-1008-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME7302835283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME7302845283564-2893-
octanoylcarnitineCAR 8:0ME730286123701C02838950-
oleoylcarnitineCAR 18:1ME730287--1423-
oleoylcholineOleoylcholineME730288--1449-
palmitoleoylcarnitine*CAR 16:1ME730290--1357-
palmitoloelycholine-ME730291--1385-
palmitoylcarnitineCAR 16:0ME730294461C029901425-
palmitoylcholinePalmitoylcholineME730295151731-1482-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME7302929939965-2290-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME7302939939941-2168-
p-hydroxyatorvastatin lactone-ME730289--990-
piperinePiperineME730296638024C038821168-
quinineQuinineME7302972728270-721-
retinol (Vitamin A)RetinolME730298445354C004731636-
solanidineSolanidineME73029965727C065431010-
spermidineSpermidineME7303001102C00315700-
sphinganineSphinganineME7303013126C008361413-
sphinganine-1-phosphateSphinganine 1-phosphateME730302520-1431-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME73030311433862-1998-
sphingomyelin (d18:1/15:0, d16:1/17:0)*-ME730304--2082-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME730305--2312-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME7303066443882-2167-
sphingomyelin (d18:1/20:0, d16:1/22:0)*SM 38:1;O2ME730307--2685-
sphingomyelin (d18:1/20:1, d18:2/20:0)*SM 38:2;O2ME730308--2383-
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)...SM 39:1;O2ME730309--2793-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME730310--2666-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME730311--3033-
sphingomyelin (d18:2/14:0, d18:1/14:1)*SM 32:2;O2ME730312--1860-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME730313--2002-
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)...SM 41:2;O2ME730314--2845-
sphingomyelin (d18:2/24:1, d18:1/24:2)*SM 42:3;O2ME730315--2635-
sphingosineSphingosineME7303165353955C003191393-
sphingosine 1-phosphateSphingosine 1-phosphateME7303175283560C061241375-
stearoylcarnitineCAR 18:0ME7303196426855-1485-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME7303186453725C005502400-
verapamilVerapamilME7303202520D02356945-


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
10-heptadecenoate (17:1n7)10Z-Heptadecenoic acidME7303495312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME7303505312513-5780-
10-undecenoate (11:1n1)10-Hendecenoic acidME730351--5085.8-
11-ketoetiocholanolone glucuronide-ME730352--4280-
12,13-DiHOME12,13-DiHOMEME73035310236635C148295137-
1,2,3-benzenetriol sulfate (2)-ME730321--1709-
1,3,7-trimethylurate1,3,7-Trimethyluric acidME73032279437C163611985-
1,3-dimethylurate1,3-Dimethyluric acidME73032370346-1671.4-
13-HODE + 9-HODEHODEME73035443013-5275-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME73032464960C07326802-
15-methylpalmitate15-Methylpalmitic acidME73035517903417-5695-
16a-hydroxy DHEA 3-sulfate3beta,16alpha-Dihydroxyandrostenone sulfateME730357--4240-
1,6-anhydroglucoseGlucosanME7303252724705-919.7-
16-hydroxypalmitateJuniperic acidME73035610466C182185236.2-
17alpha-hydroxypregnanolone glucuronide-ME730359--5071.9-
17alpha-hydroxypregnenolone sulfate17-Hydroxypregnenolone sulfateME730360152971-4800-
1,7-dimethylurate1,7-Dimethyluric acidME73032691611C163561578.6-
17-methylstearateXi-17-Methyloctadecanoic acidME7303583083779-5993-
1-arachidonoyl-GPA (20:4)LPA 20:4/0:0ME730327--5499-
1-arachidonoyl-GPI (20:4)*LPI 20:4/0:0ME730328--5482-
1-arachidonylglycerol (20:4)MG 20:4ME7303295282281C138576450-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME730330--6220-
1-docosahexaenoylglycerol (22:6)MG 22:6ME730331--6150-
1-linolenoylglycerol (18:3)MG 18:3ME73033253480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME7303365283469-6477-
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME730333--5483-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME730334--5516-
1-linoleoyl-GPI (18:2)*LPI 18:2/0:0ME730335--5494-
1-methylhistidine1-MethylhistidineME73033792105C011521227-
1-methylxanthine1-MethylxanthineME73033880220C163581568.8-
1-myristoylglycerol (14:0)MG 16:3ME73033979050C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME7303425283468-6500-
1-oleoyl-GPA (18:1)LPA 18:1/0:0ME7303405497152-5615-
1-oleoyl-GPI (18:1)*LPI 18:1/0:0ME730341--5599-
1-palmitoleoylglycerol (16:1)*MG 16:1ME730343--6094-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME73034614900-6400-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME7303446419701C040365600-
1-palmitoyl-GPI (16:0)*LPI 16:0/0:0ME730345--5564-
1-pentadecanoylglycerol (15:0)MG 15:0ME730347190750-6200-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME730348--5794.3-
21-hydroxypregnenolone disulfate21-HydroxypregnenoloneME730385134595C054853935-
2-acetamidophenol sulfate2-Acetamidophenol sulfateME730362181671-2251-
2-aminoadipatealpha-Aminoadipic acidME730363469C00956639.2-
2-aminophenol sulfate2-Aminophenyl sulfateME730364181670-1677-
2-arachidonoylglycerol (20:4)MG 20:4ME7303655282280C138566170-
2'-deoxyuridineDeoxyuridineME73036113712C005261586-
2-docosahexaenoylglycerol (22:6)*MG 22:6ME730366--6000-
2-ethylphenylsulfate-ME730367--3416-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME730368164623-1800-
2-hydroxyacetaminophen sulfate*2-Hydroxyacetaminophen sulfateME730369--1674-
2-hydroxydecanoate2-Hydroxycapric acidME73037021488-4840-
2-hydroxyhippurate (salicylurate)Salicyluric acidME73037110253C075882184-
2-hydroxyoctanoate2-Hydroxyoctanoic acidME73037294180-3736.8-
2-hydroxypalmitate2-Hydroxypalmitic acidME73037392836-5511.2-
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME73037411970C058522164.6-
2-hydroxystearate2-Hydroxystearic acidME73037569417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME7303765365676-6250-
2-methoxyacetaminophen glucuronide*2-Methoxyacetaminophen glucuronideME730377--1633-
2-methoxyacetaminophen sulfate*2-Methoxyacetaminophen sulfateME730378--1949-
2-methoxyresorcinol sulfate2-Methylpyrogallol sulfateME730379--1863-
2-methylcitrate/homocitrateHomocitric acidME730380--575-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME7303815319879-6300-
2-oxindole-3-acetate2-Oxindole-3-acetateME7303823080590-2076-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME73038315061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME730384--6350-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME73038791C114571980-
3-(3-hydroxyphenyl)propionate sulfate3-(3-Sulfooxyphenyl)propanoic acidME730388187488-1294-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME7303899378C036721379-
3-(4-hydroxyphenyl)propionateDesaminotyrosineME73039010394C017441670-
3,7-dimethylurate3,7-Dimethyluric acidME73038683126C163601418.2-
3-acetylphenol sulfate3-Acetylphenol sulfateME730392--2477-
3beta,7alpha-dihydroxy-5-cholestenoate3beta,7alpha-Dihydroxy-5-cholestenoic acidME730417--5275-
3b-hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME73041692997-5205-
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME730393123979-2840-
3-ethylphenylsulfate-ME730394-C143863530-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME730395188979-975-
3-hydroxy-5-cholestenoic acid-ME730396--5398-
3-hydroxycotinine glucuronidetrans-3-Hydroxycotinine glucuronideME730397183115-1745-
3-hydroxydecanoate3-Hydroxydecanoic acidME73039826612-4634.7-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME730399151492-1725-
3-hydroxyhippurate3-Hydroxyhippuric acidME730400450268-1687-
3-hydroxylaurate3-Hydroxydodecanoic acidME73040194216-5175-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME73040226613-3446-
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME730403--1595.5-
3-hydroxysebacate3-Hydroxysebacic acidME7304043017884-1282-
3-indoxyl sulfateIndoxyl sulfateME73040510258-2222.2-
3-methoxycatechol sulfate (1)-ME730406--2163-
3-methoxycatechol sulfate (2)-ME730407--2200-
3-methoxytyramine sulfate3-Methoxytyramine sulfateME730408--1722-
3-methyl-2-oxobutyrateKetoisovaleric acidME73041149C001411465-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME73041247C006712064.2-
3-methyl catechol sulfate (1)-ME730409--2790-
3-methyl catechol sulfate (2)-ME730410--2860-
3-methylhistidine3-MethylhistidineME73041364969C01152906.3-
3-methylxanthine3-MethylxanthineME73041470639C163571700-
3-(N-acetyl-L-cystein-S-yl) acetaminophen3-(N-Acetyl-L-cystein-S-yl) acetaminophenME73039183967-2094-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME730415107C056292860-
4-acetamidophenolAcetaminophenME7304181983C068042173.7-
4-acetamidophenylglucuronidep-AcetamidophenylglucuronideME73041983944-1400-
4-acetaminophen sulfateParacetamol sulfateME73042083939C068041792-
4-acetylphenol sulfate4-Acetylphenyl sulfateME7304214684006-2375-
4-allylphenol sulfate4-Allylphenol sulfateME730422--3805-
4-aminophenol sulfate (2)-ME730423--1168-
4-androsten-3alpha,17alpha-diol monosulfate (2)-ME730424--4712-
4-androsten-3alpha,17alpha-diol monosulfate (3)-ME730425--5180-
4-androsten-3beta,17beta-diol disulfate (1)4-Androsten-3beta,17beta-diol disulfateME73042610634C042953740-
4-androsten-3beta,17beta-diol disulfate (2)4-Androsten-3beta,17beta-diol disulfateME73042710634C042954065-
4-androsten-3beta,17beta-diol monosulfate (1)-ME730428--4500-
4-androsten-3beta,17beta-diol monosulfate (2)-ME730429--4500-
4-ethylphenylsulfate4-EthylphenolME730430-C136373580-
4-hydroxybenzoate4-Hydroxybenzoic acidME730431135C00156820-
4-hydroxychlorothalonil4-HydroxychlorothalonilME73043234217-4427-
4-hydroxycoumarin4-HydroxycoumarinME73043354682930C204142470-
4-hydroxyhippurate4-Hydroxyhippuric acidME730434151012-1475-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME730435127C006421361.1-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME730436979C011791690.1-
4-methyl-2-oxopentanoateKetoleucineME73043770C002332170-
4-methylbenzenesulfonateToluene-4-sulfonic acidME7304386101C066772350-
4-methylcatechol sulfate-ME730439--2665-
4-vinylguaiacol sulfate4-Vinylguaiacol sulfateME730440--3354-
4-vinylphenol sulfate4-HydroxystyreneME7304416426766C056273320-
5,6-dihydrothymineDihydrothymineME73044293556C009061637.8-
5alpha-androstan-3alpha,17alpha-diol monosulfate-ME730451--5208-
5alpha-androstan-3alpha,17beta-diol disulfate5alpha-Androstan-3alpha,17beta-diol disulfateME730452--4275-
5alpha-androstan-3alpha,17beta-diol monosulfate (1...-ME730453--4925-
5alpha-androstan-3alpha,17beta-diol monosulfate (2...-ME730454--5080-
5alpha-androstan-3beta,17alpha-diol disulfate5alpha-Androstan-3beta,17alpha-diol disulfateME730455--4215-
5alpha-androstan-3beta,17beta-diol disulfate-ME730456242332C125253880-
5alpha-androstan-3beta,17beta-diol monosulfate (2)-ME730457--4685-
5alpha-pregnan-3(alpha or beta),20beta-diol disulf...-ME7304585127902-4310-
5alpha-pregnan-3beta,20alpha-diol disulfate5alpha-Pregnan-3beta,20alpha-diol disulfateME730459--3962-
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)-ME730460--5060-
5alpha-pregnan-3beta,20beta-diol monosulfate (1)-ME730461--5180-
5-bromotryptophan5-Bromo-tryptophanME73044396735-3525-
5-dodecenoate (12:1n7)5-Dodecenoic acidME7304445312378-5224-
5-HEPE5-HEPEME7304456439678-5316-
5-HETE5-HETEME7304465280733C048055382-
5-hydroxyhexanoate5-Hydroxycaproic acidME730447170748-1267-
5-hydroxyindole sulfate-ME730448--1928-
5-methyluridine (ribothymidine)RibothymidineME730449445408-1778.1-
5-oxoprolinePyroglutamic acidME7304507405C01879738.5-
6-hydroxyindole sulfate6-Hydroxyindole sulfateME730462--2498-
6-oxopiperidine-2-carboxylic acid6-oxopiperidine-2-carboxylic acidME7304633014237-964.5-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME7304643081085C173375288.1-
7-hydroxyindole sulfate-ME730465--1765-
7-hydroxyoctanoate7-Hydroxyoctanoic acidME730466167627-2232.7-
9,10-DiHOME9,10-DiHOMEME7304679966640C148285180-
acesulfameAcesulfameME730468--1581-
acisogaAcisogaME730469129397-2297-
aconitate [cis or trans]cis-Aconitic acidME730470-C00417580-
adrenate (22:4n6)Adrenic acidME7304715497181C165275678-
allopurinolAllopurinolME7304722094-1530-
allopurinol ribosideAllopurinol ribosideME730473--1660-
alpha-CEHC glucuronide*-ME730474--2616-
alpha-CEHC sulfatealpha-CEHC sulfateME730475--3090-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME73047683697C032641840-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME73047799823-1126-
andro steroid monosulfate (1)*5alpha-Androstane-3alpha-ol-17-one sulfateME730478-C045553871-
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME730479159663-5022-
arachidate (20:0)Arachidic acidME73048010467C064256295-
arachidonate (20:4n6)Arachidonic acidME730481444899C002195535-
atorvastatin (lipitor)AtorvastatinME73048260823D008875101-
azelate (nonanedioate)Azelaic acidME7304832266C082611276-
benzoateBenzoic acidME730484243C001801750-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME73048569362-1027-
bilirubin (E,E)*BilirubinME7304865315454-4294-
caffeic acid sulfate-ME730487--870-
caprate (10:0)Capric acidME7304882969C015715090.7-
carbamazepine glucuronide*-ME730489--3884-
carboxyibuprofenCarboxyibuprofenME73049010444113-1920-
catechol glucuronide-ME730491--1742-
catechol sulfateCatechol sulfateME7304923083879C000901906-
chenodeoxycholateChenodeoxycholic acidME73049310133C025285264-
cholateCholic acidME730494221493C006955165-
cimetidineCimetidineME730495--3176-
cinnamoylglycineCinnamoylglycineME730496709625-3127-
citrateCitric acidME730497311C00158582-
cortisolCortisolME7304985754C007354713.2-
cortisoneCortisoneME730499222786C007624572.5-
cytidineCytidineME7305006175C004751325-
daidzein sulfate (2)-ME730501--3330-
dehydroisoandrosterone sulfate (DHEA-S)Dehydroepiandrosterone sulfateME73050212594C045554745-
deoxycholateDeoxycholic acidME730503222528C044835294-
desmethylnaproxenO-DesmethylnaproxenME730504--3045-
desmethylnaproxen sulfate-ME730505184679-2276-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME7305066439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME7305075280581C032425596-
dihydroferulic acidDihydroferulic acidME73050814340-1928-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME7305095282807C165336034-
docosadioateDocosanedioic acidME730510244872-5291.8-
docosahexaenoate (DHA; 22:6n3)DHAME730511445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME7305126441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME7305136441454C165135624.5-
dodecanedioateDodecanedioic acidME73051412736C026782990-
dopamine sulfate (1)-ME730515--1511-
dopamine sulfate (2)-ME730516--1556.2-
DSGEGDFXAEGGGVR*-ME730517--2535-
eicosanodioateEicosanedioic acidME73051875502-5200.9-
eicosapentaenoate (EPA; 20:5n3)EPAME730519446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME7305205282768-5950-
epiandrosterone sulfateEpiandrosteroneME730521-C076354855-
erucate (22:1n9)cis-Erucic acidME7305225281116C083166355.6-
ethyl glucuronideEthyl glucuronideME730523152226-793-
etiocholanolone glucuronideAndrosterone 3-glucuronideME730524--4915-
eugenol sulfateEugenol sulfateME730525180632-3782-
ferulic acid 4-sulfateFerulic acid 4-sulfateME7305266305574-1225-
furosemideFurosemideME7305273440D003313515-
gamma-CEHCgamma-CEHCME730528133098-3843-
gamma-CEHC glucuronide*gamma-CEHC glucuronideME730529--2500-
gamma-glutamyltryptophangamma-GlutamyltryptophanME7305303989307-1960-
GemfibrozilGemfibrozilME7305313463D003345166-
gentisateGentisic acidME7305323469C006281459.8-
glycerolGlycerolME730533753C00116758-
glycochenodeoxycholateGlycochenodeoxycholic acidME73053412544C054665236.1-
glycochenodeoxycholate glucuronide (1)Glycochenodeoxycholic acid 3-glucuronideME730535--4806-
glycochenodeoxycholate sulfate-ME730536--4820-
glycocholateGlycocholic acidME73053710140C019215163-
glycocholenate sulfate*Glycocholenate sulfateME730538--4750-
glycodeoxycholateGlycodeoxycholic acidME7305393035026C054645281-
glycodeoxycholate sulfateGlycodeoxycholate sulfateME730540--4875-
glycohyocholateGlycohyocholic acidME730541--5020-
glycolithocholateGlycolithocholic acidME730542115245C155575357.1-
glycolithocholate sulfate*Sulfoglycolithocholic acidME73054372222C113015011-
glycoursodeoxycholateGlycoursodeoxycholic acidME73054412310288-5033-
HEPES-ME73054523831-1022-
hexadecanedioateHexadecanedioic acidME73054610459C196154615-
hexanoylglycineHexanoylglycineME73054799463-2900-
hippurateHippuric acidME730548464C015862106.9-
histidineHistidineME7305496274C00135755.9-
homovanillate (HVA)Homovanillic acidME7305501738C055821649-
homovanillate sulfateHomovanillic acidME73055129981063-1047-
homoveratric acidHomoveratric acidME7305527139-2342-
hydantoin-5-propionic acidHydantoin-5-propionic acidME730553782C05565767-
hydrochlorothiazideHydrochlorothiazideME7305543639C070412046-
hydroquinone sulfateQuinol sulfateME730555161220C005301395-
hydroxybupropionHydroxybupropionME730556446-5084-
hyocholateHyocholic acidME73055792805C176495046-
hypoxanthineHypoxanthineME730558790C002621291.2-
ibuprofenIbuprofenME7305593672D001264925-
ibuprofen acyl glucuronide-ME730560163959-4976-
indole-3-carboxylic acidIndole-3-carboxylic acidME73056169867C198371708.8-
indoleacetylglutamineIndoleacetyl glutamineME73056225200879-2535-
indoleacrylateIndoleacrylic acidME73056315030923-2511-
indolebutyrate3-Indolebutyric acidME7305648617C112843308-
inosineInosineME7305656021C002941602.1-
isobutyrylglycineIsobutyrylglycineME73056610855600-1420-
isoeugenol sulfate-ME730567--3893-
isovalerateIsovaleric acidME73056810430C082621564-
isovalerylglycineIsovalerylglycineME730569546304-1950-
kynurenateKynurenic acidME7305703845C017172224-
lactateLactic acidME730571612C00186681.6-
laurate (12:0)Lauric acidME7305723893C026795300-
leukotriene B4LTB4ME7305735280492C021655186-
linoleate (18:2n6)Linoleic acidME7305745280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME7305755280934C064265450-
linoleoyl ethanolamideLinoleoyl-EAME7305765283446-6150-
lisinoprilLisinoprilME7305773937-2617-
malateMalic acidME730578525C00149615.6-
maltotrioseMaltotrioseME730579439586C01835812-
margarate (17:0)Margaric acidME73058010465-5731-
methyl-4-hydroxybenzoateMethylparabenME7305827456D014003671-
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME730583--2873-
methyl glucopyranoside (alpha + beta)Methyl glucoseME730581--1070-
mycophenolic acidMycophenolic acidME730584446541C203804185-
myristate (14:0)Myristic acidME73058511005C064245440-
myristoleate (14:1n5)Myristoleic acidME7305865281119C083225346.9-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME73061169698C058421668-
N2-acetyllysineN(2)-AcetyllysineME73061392907C12989828.3-
N-(2-furoyl)glycine2-FuroylglycineME73058721863-1525.8-
N2,N5-diacetylornithineN2,N5-DiacetylornithineME73061210398396-1367-
N6-acetyllysineN6-AcetyllysineME73061492832C027271059-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME730615161466-2164-
N6-succinyladenosineSuccinyladenosineME730616--980-
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME730588193270-1360-
N-acetylalanineN-AcetylalanineME73059088064C02847861.2-
N-acetylalliinN-AcetylalliinME730591--1467-
N-acetyl-beta-alanineN-Acetyl-beta-alanineME73058976406C01073773-
N-acetylcitrullineN-AcetylcitrullineME730592656979C15532940-
N-acetylglycineN-AcetylglycineME73059310972-731-
N-acetylhistidineN-AcetylhistidineME73059475619C02997900-
N-acetylisoleucineN-AcetylisoleucineME7305952802421-2325-
N-acetylkynurenine (2)N-AcetylkynurenineME730596--2378-
N-acetylleucineN-AcetylleucineME73059770912C027102400-
N-acetylmethionineN-AcetylmethionineME730598448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME73059974839C035192597-
N-acetyltaurineN-AcetyltaurineME730600159864-800-
N-acetylthreonineN-AcetylthreonineME730601152204-821.6-
N-acetyltryptophanN-Acetyl-tryptophanME730602700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME73060368310-1680-
N-acetylvalineN-AcetylvalineME73060466789-1704-
naproxenNaproxenME730617156391C015174155-
N-delta-acetylornithineN(5)-Acetyl-ornithineME7306059920500-858-
N-formylmethionineN-FormylmethionineME730606439750C031451543.8-
N-formylphenylalanineN-FormylphenylalanineME730607759256-2400-
nifedipineNifedipineME7306184485D004374980-
N-oleoyltaurineN-Oleoyl taurineME7306086437033-5610-
nonadecanoate (19:0)Nonadecenoic acidME73061912591C165356068-
N-palmitoylglycineN-Palmitoyl glycineME730609151008-5580-
N-stearoyltaurineN-Stearoyl taurineME730610168274-5782-
O-acetylhomoserineO-Acetyl-homoserineME730620439389C01077760.2-
o-cresol sulfateo-Cresol sulfateME73062111615528-2796-
octadecanedioateOctadecanedioic acidME73062570095-5043-
o-hydroxyatorvastatin-ME7306229808225-5015-
oleate/vaccenate (18:1)Oleic acidME730626--5655-
oleoyl ethanolamideOleoyl-EAME7306275283454-6400-
omeprazoleOmeprazoleME7306284594C073244673-
O-methylcatechol sulfate-ME73062322473-2344-
O-sulfo-L-tyrosineSulfotyrosineME730624514186-990-
oxalate (ethanedioate)Oxalic acidME730629971C00209603-
palmitate (16:0)Palmitic acidME730633985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME730634445638C083625475-
palmitoyl ethanolamidePalmitoyl-EAME7306354671C165126300-
pantothenatePantothenic acidME7306366613C008641498.7-
p-cresol-glucuronide*P-Cresol glucuronideME730631154035-2420-
p-cresol sulfatep-Cresol sulfateME7306304615423C014682890-
pelargonate (9:0)Pelargonic acidME7306378158C016014798-
pentadecanoate (15:0)Pentadecylic acidME73063813849C165375521-
phenolphthalein beta-D-glucuronide-ME7306403032634-3520-
phenol sulfatePhenyl hydrogen sulfateME73063974426C021802156-
phenylacetatePhenyl acetateME730641999C070862150-
phenyllactate (PLA)Phenyllactic acidME7306423848C056072208-
phenylpyruvatePhenylpyruvic acidME730643997C001662517.6-
phosphatePhosphoric acidME7306441061C00009608-
p-hydroxyatorvastatin-ME7306329851106-4650-
pregnanediol-3-glucuronidePregnanediol-3-glucuronideME730646123796-5145-
pregnanolone/allopregnanolone sulfate3alpha-Hydroxy-5beta-pregnane-20-oneME730647--5160-
pregnen-diol disulfate*-ME730648--3868-
pregnenolone sulfatePregnenolone sulfateME730649105074-5100-
pregn steroid monosulfate*Pregnenolone sulfateME730645--5000-
probenecidProbenecidME7306504911D004754198-
propionylglycinePropionylglycineME73065198681-960-
propyl 4-hydroxybenzoate sulfate-ME730652--3971-
pseudouridinePseudouridineME73065315047C020671100-
pyridoxate4-Pyridoxic acidME7306546723C008472185-
pyrralinePyrralineME730655--2304-
pyruvatePyruvic acidME7306561060C00022732.4-
S-(3-hydroxypropyl)mercapturic acid (HPMA)N-Acetyl-S-(3-hydroxypropyl)-cysteineME7306573371179-1576-
saccharinSaccharinME7306605143D010851999.7-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME730658439155C000211832.4-
salicylateSalicylic acidME730661338C008052195-
salicyluric glucuronide*Salicyluric glucuronideME730662--1463-
sebacate (decanedioate)Sebacic acidME7306635192C082771788-
S-methylcysteineMethylcysteineME73065924417-880-
stearate (18:0)Stearic acidME7306645281C015305872-
stearidonate (18:4n3)Stearidonic acidME7306655312508C163005395-
suberate (octanedioate)Suberic acidME73066610457C08278804.3-
sulfate*SulfateME7306671118C00059616-
syringol sulfate-ME730668--2395-
tartarateTartaric acidME730669444305C00898615.3-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME73067045C02287610-
taurineTaurineME7306711123C00245690-
tauro-beta-muricholateTauro-beta-muricholic acidME730672168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME730673387316C054655250-
taurocholateTaurocholic acidME7306746675C051225150-
taurocholenate sulfateTaurocholenate sulfateME730675--4750-
taurodeoxycholateTaurodeoxycholic acidME7306762733768C054635257.4-
taurolithocholateTaurolithocholic acidME73067710595C025925345-
taurolithocholate 3-sulfateTaurolithocholic acid sulfateME730678440071C036425026.7-
tauroursodeoxycholateTauroursodeoxycholic acidME7306799848818-5025-
tetradecanedioateTetradecanedioic acidME73068013185-4000-
thymol sulfate-ME730681-C099084410-
thyroxineThyroxineME7306825819C018294808-
tyramine O-sulfateTyramine-O-sulfateME730683153005-1565-
umbelliferone sulfateUmbelliferone sulfateME730684129659-2442.8-
undecanedioateUndecanedioic acidME73068515816-2440-
urateUric acidME7306861175C00366757.1-
uridineUridineME7306876029C002991457.6-
ursodeoxycholateUrsodeoxycholic acidME73068831401C078805055-
valsartanValsartanME7306895650-4228-
vanillic alcohol sulfate-ME730690--1808-
vanillylmandelate (VMA)Vanillylmandelic acidME7306911245C05584941-
warfarinWarfarinME730692--3790-
xanthosineXanthosineME73069364959C017621075.3-
xanthurenateXanthurenic acidME7306945699C024701476-


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
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*PI 16:0/20:4ME730695--892-
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)PI 16:0/18:2ME730696--910-
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*PI 16:0/18:1ME730697--893-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME730698--870-
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)PI 18:0/18:2ME730699--910-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME730700677C040391050-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME730701--1258-
2-hydroxyglutarate2-Hydroxyglutaric acidME73070243C026303352.8-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME7307031662C037612700-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME730704441C010891443.3-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME73070587C060011619.1-
3-methyladipate3-Methyladipic acidME73070612292-2865-
3-methylglutaconate3E-Methylglutaconic acidME7307071551553-2579.6-
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME73070888299C163661710-
5-acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME730709108214C163651424-
adipateAdipic acidME730710196C061043000-
allantoinAllantoinME730711204C023501672-
alpha-ketoglutarate2-Oxoglutaric acidME73071251C000262700-
arabitol/xylitolArabitolME730713--1932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME730714--2664.6-
chiro-inositol1D-chiro-InositolME730715-C198913191.2-
citraconate/glutaconateCitraconic acid/Glutaconic acidME730716--2600-
dihydroorotate4,5-Dihydroorotic acidME730717648C003371910-
erythritolErythritolME730718222285C005031491-
erythronate*Erythronic acidME7307192781043-2186-
ethylmalonateEthylmalonic acidME73072011756-2785-
fructoseFructoseME7307215984C000952022.2-
fumarateFumaric acidME730722444972C001223084-
glucoseGlucoseME73072379025C000312342-
glucuronateGlucuronic acidME730724444791C001913233.3-
glutarate (pentanedioate)Glutaric acidME730725743C004892900-
glycerateGlyceric acidME730726752C002582070.4-
gulonic acid*Gulonic acidME7307279794176-2750-
maleateMaleic acidME730728444266C013842510-
malonateMalonic acidME730729867C003833447-
maltoseMaltoseME73073010991489C002083329.4-
mannitol/sorbitolSorbitolME7307315780C015072260-
mannoseMannoseME73073218950C001592200-
methylsuccinateMethylsuccinic acidME73073310349-2800-
myo-inositolMyo-inositolME730734892C001373506.3-
N-acetylaspartate (NAA)N-Acetylaspartic acidME73073565065C010423143-
N-acetylglutamateN-Acetylglutamic acidME73073670914C006243106-
orotateOrotic acidME730737967C002951638.1-
orotidineOrotidineME73073892751C011032250-
oxypurinolOxypurinolME7307394644D023651656-
pimelate (heptanedioate)Pimelic acidME730740385C026562745-
quinateQuinic acidME7307416508C002962432.9-
quinolinateQuinolinic acidME7307421066C037223000-
ribonateRibonic acidME7307435460677C016852425-
riboseRiboseME7307445779C001211508.2-
sucroseSucroseME7307455988C000893092-
threonateThreonic acidME730746151152C016202384-
xanthineXanthineME7307471188C003852023-


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