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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-methyl-4-imidazoleacetateMethylimidazoleacetic acidME73679975810C058282064-
1-methyl-5-imidazoleacetate1-Methyl-5-imidazoleacetic acidME7368006451814-1989-
1-methyladenine1-MethyladenineME73680178821C022162133-
1-methylnicotinamide1-Methyl nicotinamideME73680210129985C029181940-
1-ribosyl-imidazoleacetate*Imidazoleacetic acid ribosideME7368035117448C051312006-
2,8-quinolinediolQuinoline-2,8-diolME73680997250C063422514-
2'-deoxyadenosineDeoxyadenosineME73680413730C005592252-
2'-deoxyadenosine 5'-monophosphatedAMPME73680512599C003601284-
2'-deoxycytidineDeoxycytidineME73680613711C008812193-
2'-deoxycytidine 5'-monophosphatedCMPME73680713945C00239975-
2-hydroxyglutarate2-Hydroxyglutaric acidME73681043C02630958-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME7368116426901-3050-
2'-O-methylcytidine2'-O-MethylcytidineME736808150971-2411-
2-oxoarginine*2-OxoarginineME736812558C037711760-
2-piperidinone2-PiperidinoneME73681312665-1675-
2-pyrrolidineacetic acid2-Pyrrolidineacetic acidME736814123784-2248-
3-aminoisobutyrate3-Aminoisobutanoic acidME73681564956C051452190-
3-sulfo-L-alanineCysteic acidME73681672886C00506570-
3-ureidoisobutyrateUreidoisobutyric acidME736817160663C051001207-
3-ureidopropionateUreidopropionic acidME736818111C02642875-
4-guanidinobutanoate4-Guanidinobutanoic acidME736819500C010352320-
4-imidazoleacetateImidazoleacetic acidME73682096215C028352055-
5-aminovalerate5-Aminopentanoic acidME736821138C004312220-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME7368221826C056351893-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME736823439176C001702752-
7-methylguanine7-MethylguanineME73682411361C022422175-
acetylcarnitine (C2)CAR 2:0ME7368251C025712282-
adenineAdenineME736826190C001472221-
adenosineAdenosineME73682760961C002122169-
adenosine 5'-monophosphate (AMP)AMPME7368286083C000201013-
agmatineAgmatineME736829199C001793057-
alanineAlanineME7368305950C000411700-
alanylleucineAla-LeuME736831259583-3055-
anserineAnserineME736832112072C012622924-
arginineArginineME736833232C000622825-
ascorbate (Vitamin C)Vitamin CME736834-C00072770-
asparagineAsparagineME7368356267C001521225-
aspartateAspartic acidME7368365960C000491165-
beta-alaninebeta-AlanineME736837239C000991905-
betaineBetaineME736838247C007191064-
betaine aldehydeBetaine aldehydeME736839249C005761915-
biotinBiotinME736840171548C001202253-
butyrylcarnitine (C4)CAR 4:0ME736841439829C028622860-
cadaverineCadaverineME736842273C016723036-
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME7368432572-2085-
carnitineCarnitineME73684410917C003181978-
cholineCholineME736845305C001141961-
choline phosphateCholine phosphateME7368461014C00588700-
citrullineCitrullineME7368479750C003271520-
creatineCreatineME736848586C003001947-
creatinineCreatinineME736849588C007912055-
cystathionineCystathionineME736850439258C022912270-
cysteineCysteineME7368515862C000971475-
cysteine sulfinic acid3-Sulfino-alanineME736852109C00606597-
cysteinylglycineCys-GlyME736853439498C014192132-
cysteinylglycine disulfide*Cysteinylglycine disulfideME736854--2547-
cystineCystineME73685567678C004912000-
cytidineCytidineME7368566175C004752124-
cytidine 5'-monophosphate (5'-CMP)CMPME7368576131C00055835-
cytosineCytosineME736858597C003802060-
deoxycarnitine3-DehydroxycarnitineME736859134C011812052-
diacetylspermidine*-ME736860--2510-
diaminopimelate2,6-Diaminopimelic acidME736861439283C006662569-
dihydrobiopterin4a-Carbinolamine tetrahydrobiopterinME7368621879C002681930-
dimethylarginine (SDMA + ADMA)DimethylarginineME736863123831C036262850-
dimethylglycineDimethylglycineME736864673C010261104-
ergothioneineErgothioneineME7368653032311C05570850-
ethyl alpha-glucopyranoside-ME736866428040-1248-
formiminoglutamateFormiminoglutamic acidME736867439233C004391880-
fructosyllysineFructosyllysineME736868123708-2784-
gamma-glutamylalaninegamma-GlutamylalanineME736871440103-1986-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME73686965254-2784-
gamma-glutamylcitrulline*-ME736872--1644-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME7368707015685-2725-
gamma-glutamylglutamategamma-Glutamylglutamic acidME73687392865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME736874150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME736875165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME7368767017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME73687714253342-2940-
gamma-glutamylleucinegamma-GlutamylleucineME736878151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME7368797009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME736880111299-2992-
gamma-glutamylserinegamma-Glu-SerME736881--1351-
gamma-glutamylthreoninegamma-GlutamylthreonineME73688276078708-1750-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME73688394340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME7368847015683-2700-
glutamateGlutamic acidME736885611C000251500-
glutamate, gamma-methyl esterGlutamic acid, gamma-methyl esterME73688668662-2170-
glutamineGlutamineME7368875961C000641291-
glutaminylleucineGln-LeuME736888--3009-
glutamyl-meso-diaminopimelate-ME736889--2555-
glycerol 3-phosphatesn-Glycero-3-phosphateME736890754C00093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME736891123874C01233659-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME736892167572-516-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME73689371920C00670672-
glycerophosphoserine*sn-Glycero-3-phosphoserineME7368943081457-577-
glycineGlycineME736895750C000371375-
glycylisoleucineGly-IleME73689688079-3002-
glycylleucineGly-LeuME73689792843C021553059-
glycylvalineGly-ValME73689897417-2734-
guanidinoacetateGuanidoacetic acidME736899763C005811937-
guanineGuanineME736900764C002422032-
guanosineGuanosineME7369016802C003871728-
histidine betaine (hercynine)*HercynineME7369023083620-2094-
histidylalanineHis-AlaME736903351667-3014-
homocitrullineHomocitrullineME73690465072C024271908-
homocysteineHomocysteineME736905778C001552155-
hydroxymethylpyrimidine4-Amino-5-hydroxymethyl-2-methylpyrimidineME736906777C012792207-
hypotaurineHypotaurineME736907107812C00519724-
hypoxanthineHypoxanthineME736908790C002621295-
imidazole lactateImidazolelactic acidME736909440129C055682040-
imidazole propionateImidazole propanoateME73691070630-2263-
indolin-2-oneIndolin-2-oneME736911321710C123122575-
inosineInosineME7369126021C002941269-
isobutyrylcarnitine (C4)CAR 3:0;2MeME736913168379-2810-
isoleucineIsoleucineME7369146306C004072800-
isovalerylcarnitine (C5)CAR 4:0;3MeME7369156426851-3085-
kynurenineKynurenineME736916161166C003282739-
leucineLeucineME736917--2864-
leucylalanineLeu-AlaME736918259321-2801-
leucylglutamine*Leu-GlnME7369194305457-2620-
leucylglycineLeu-GlyME73692079070-2778-
lysineLysineME7369215962C000472850-
lysylleucineLys-LeuME7369224682588-3370-
malonylcarnitineCAR DC3:0ME73692322833583-2086-
methionineMethionineME7369246137C000732526-
methionine sulfoxideMethionine sulfoxideME736925158980C029891272-
methylphosphateMethanolphosphateME73692613130-544-
mevalonolactoneMevalonolactoneME73692710428-1375-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME73695969698C058421250-
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME736960440810C058431260-
N1-methyladenosine1-MethyladenosineME73696127476C024942120-
N1-methylinosine1-MethylinosineME73696265095-1430-
N1,N12-diacetylspermineN1,N12-DiacetylspermineME736958132680C034133105-
(N(1) + N(8))-acetylspermidineAsparagineME736796--3080-
N2-acetyl,N6-methyllysineN2-Acetyl,N6-methyllysineME736963--2168-
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME736965123800-2500-
N6-methyladenosineN6-MethyladenosineME7369661869-2264-
N6-methyllysineN(6)-MethyllysineME736967164795C027282831-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME736964440120C037932825-
N6-succinyladenosineSuccinyladenosineME736968165243-1930-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME736932193270-2100-
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME736933193270-2056-
N-acetylarginineN-AcetylarginineME73693667427C025622245-
N-acetylasparagineN-AcetylasparagineME73693799715-785-
N-acetyl-cadaverineN-AcetylcadaverineME736934189087-2385-
N-acetylcysteineN-AcetylcysteineME73693812035C068091416-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME73693924139-715-
N-acetylglucosaminylasparagineAspartylglycosamineME736940123826C045401212-
N-acetylglutamateN-Acetylglutamic acidME73694170914C006241050-
N-acetylglutamineN-AcetylglutamineME736942182230C02716845-
N-acetylhistamineN-AcetylhistamineME73694369602C051352287-
N-acetylhistidineN-AcetylhistidineME73694475619C029972065-
N-acetyl-isoputreanineN-AcetylisoputreanineME736935--2305-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME736945193368-880-
N-acetylneuraminateN-Acetylneuraminic acidME736946439197C00270660-
N-acetylprolineN-Acetyl-prolineME736947322640-1695-
N-acetylputrescineN-AcetylputrescineME736948122356C027142230-
N-acetylserineN-AcetylserineME73694965249-800-
N-alpha-acetylornithineN-AcetylornithineME736950439232C004372000-
N-carbamoylputrescineN-CarbamoylputrescineME736951502C004362015-
N-glycolylneuraminateN-Glycoloylneuraminic acidME736952123802C03410636-
nicotianamine(R,S,S)-NicotianamineME7369699882882C053241800-
nicotinamideNiacinamideME736970936C001531942-
nicotinamide N-oxideNicotinamide N-oxideME73697172661-877-
nicotinamide ribosideNicotinamide ribosideME736972439924C031502040-
nicotinateNicotinic acidME736973938C002531673-
nicotinate ribonucleosideD-RibosylnicotinateME736974161234C058411536-
N-methylalanineN-MethylalanineME7369545288725C027211580-
N-methyl-GABA4-(Methylamino)butyric acidME73695370703C159872109-
N-methylhydroxyproline**N-Methyl-4-hydroxyprolineME736955--1145-
N-methylprolineN-Methyl-prolineME736956557-1335-
N-monomethylarginineTarginineME736957132862C038842845-
N,N-dimethyl-5-aminovalerateN,N-Dimethyl-5-aminovaleric acidME736930--2290-
N,N-dimethylalanineN,N-DimethylalanineME7369315488191-1370-
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME736928--2186-
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME736929--2470-
ornithineOrnithineME7369766262C000772800-
o-Tyrosineo-TyrosineME73697591482-2772-
pantetheinePantetheineME736977439322C008312056-
pantothenatePantothenic acidME7369786613C008641667-
phenylalaninePhenylalanineME7369796140C000792878-
phenylalanylalaninePhe-AlaME7369805488196-2909-
phenylalanylglycinePhe-GlyME73698198207-2898-
phosphatePhosphoric acidME7369821061C00009576-
picolinatePicolinic acidME7369831018C10164910-
pipecolatePipecolic acidME736984849C004082200-
prolineProlineME736985145742C001481603-
prolylglycinePro-GlyME7369866426709-2136-
propionylcarnitine (C3)CAR 3:0ME736987107738C030172590-
pterinPterinME73698873000C007151805-
putrescinePutrescineME7369891045C001343027-
pyridoxalPyridoxalME7369901050C002502343-
pyridoxaminePyridoxamineME7369911052C005342975-
pyroglutamine*PyroglutamineME736992134508-1900-
quinolinateQuinolinic acidME7369931066C03722845-
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME73679753481617-2400-
riboflavin (Vitamin B2)RiboflavinME736994493570C002552292-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME7369951196C043221528-
(S)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME736798--2340-
sarcosineSarcosineME7369981088C002131280-
serineSerineME7369995951C000651239-
serotoninSerotoninME7370005202C007802550-
S-methylcysteineMethylcysteineME73699624417-1955-
S-methylmethionineS-MethylmethionineME736997458C053192555-
spermidineSpermidineME7370011102C003153355-
stachydrineStachydrineME737002115244C101721440-
succinylcarnitine (C4-DC)CAR DC4:0ME73700371464481-2291-
taurineTaurineME7370041123C00245660-
thiamin monophosphateThiamine monophosphateME7370063382778C010812378-
thiamin (Vitamin B1)ThiamineME7370051130C003783050-
thioprolineThioprolineME73700793176-1250-
threonineThreonineME7370086288C001881514-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME7370095810C011571064-
trans-urocanateUrocanic acidME737010736715C007852285-
trigonelline (N'-methylnicotinate)TrigonellineME7370115570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME7370121145C011042100-
tryptophanTryptophanME7370136305C000782986-
tryptophylglycineTrp-GlyME737014263471-2930-
tyramineTyramineME7370155610C004832540-
tyrosineTyrosineME7370166057C000822430-
uracilUracilME7370171174C00106827-
uridine 5'-monophosphate (UMP)UMPME7370186030C00105590-
valerylcarnitine (C5)CAR 5:0ME7370196426903-3112-
valineValineME7370206287C001832479-
valylglutamineVal-GlnME7370215253209-2295-
valylglycineVal-GlyME737022136487-2444-
valylleucineVal-LeuME737023352039-3138-
xanthineXanthineME7370241188C003851032-
xanthurenateXanthurenic acidME7370255699C024702236-


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-18:2ME737028--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME737029--2154-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME737030--2270-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME737031--2226-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...PE P-16:0/18:2 or PE O-16:1/18:2ME737032--2351-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME737033--2443-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME737034--2600-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...PC P-16:0/16:0 or PC O-16:1/16:0ME73703511146967-2454-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME73703610917802-1547-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME737037--1558-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME7370389547058-2511-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME737039--1649-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME7370265288075-2006-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME737027452110-2365-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*PC 18:2/20:4ME737040--1969-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)PC 14:0/16:0ME737041129657-2147-
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*PC 18:1/22:6ME737042--2011-
1-oleoyl-2-docosahexaenoyl-GPE (18:1/22:6)*PE 18:1/22:6ME737043--2119-
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*PC 18:1_18:2ME737044--2165-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*PE 18:1/18:2ME7370459546753-2270-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME73704616081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME7370479547071-1554-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME73704824779461-1450-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME73704910747814-2091-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME7370509546800-2198-
1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 o...-ME737051--2199-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)PC 16:0/22:6ME7370526441886-2023-
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*PE 16:0/22:6ME7370539546799-2119-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME7370545287971-2160-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME7370559546747-2275-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME7370566436017-2358-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME7370575283496-2509-
1-palmitoyl-2-oleoyl-GPG (16:0/18:1)PG 16:0/18:1ME7370585283509-3206-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME737059--2160-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME737060--2653-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME73706186554-1525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME7370629547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME73706316219824-2300-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME7370645289133-2424-
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)PC 18:0/22:6ME737065--2197-
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*PE 18:0/22:6ME7370669546798-2317-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*PC 18:0/18:2ME737067--2380-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*PE 18:0/18:2ME7370689546749-2522-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME737069--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME737070--2858-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME737071497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME7370729547068-1626-
3-ketosphinganine3-KetosphinganineME737073631C029341400-
4-cholesten-3-oneCholestenoneME73707491477C005992520-
alpha-tocopherolalpha-TocopherolME73707514985C024772522-
alpha-tocopherol acetateTocopherol acetateME7370762117C132022702-
arachidonoylcarnitine (C20:4)CAR 20:4ME737077--1353-
behenoyl sphingomyelin (d18:1/22:0)*SM 18:1;O2/22:0ME737078--3083-
beta-sitosterolSitosterolME737079222284C017533054-
campesterolCampesterolME737080173183C017892873-
carotene diol (1)Carotene diolME737081--1720-
ceramide (d18:1/14:0, d16:1/16:0)*Cer 36:1;O2ME737082--2477-
ceramide (d18:1/17:0, d17:1/18:0)*Cer 35:1;O2ME737083--3055-
ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)*Cer 38:1;O2ME737084--3920-
ceramide (d18:2/24:1, d18:1/24:2)*Cer 42:3;O2ME737085--3858-
cholesterolCholesterolME73708611025495C001872707-
delta-tocopheroldelta-TocopherolME73708892094C141512259-
diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])*DG 34:3ME737089--2733-
dihomo-linolenoylcarnitine (C20:3n3 or 6)*CAR 20:3ME737090--1392-
D-urobilinD-UrobilinME7370876276321C05795935-
eicosanoylsphingosine (d20:1)*-ME737091--1443-
eicosenoylcarnitine (C20:1)*CAR 20:1ME737092--1484-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME737093--2384-
hemeHemeME73709426945C000321124-
heptadecasphingosine (d17:1)C17 SphingosineME7370955283557-1377-
hexadecasphinganine (d16:0)*C16 SphinganineME737096656816C139151300-
hexadecasphingosine (d16:1)*C16 SphingosineME737097--1289-
hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))**-ME737098--2056-
lignoceroyl sphingomyelin (d18:1/24:0)SM 18:1;O2/24:0ME737099--3437-
linolenoylcarnitine (C18:3)*CAR 18:3ME737100--1310-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]*DG 18:2_20:4ME737101--2590-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]*DG 18:2_20:4ME737102--2650-
linoleoylcarnitine (C18:2)*CAR 18:2ME7371096450015-1430-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]...DG 18:2_22:6ME737103--2450-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]...DG 18:2_22:6ME737104--2500-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]*DG 18:2_18:3ME737105--2426-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]*DG 18:2_18:3ME737106--2478-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*DG 18:2_18:2ME737107--2720-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]*DG 18:2_18:2ME737108--2790-
margaroylcarnitine (C17)*CAR 17:0ME737110--1424-
N-(2-hydroxypalmitoyl)-sphingosine (d18:1/16:0(2OH...-ME737111--2692-
N-palmitoyl-phytosphingosine (t18:0/16:0)Cer 18:0;O3/16:0ME73711210506988-2632-
N-palmitoyl-sphingadienine (d18:2/16:0)*Cer 18:2;O2/16:0ME737113--2490-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME7371145283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME7371155283564-2893-
N-stearoyl-sphingosine (d18:1/18:0)*Cer 18:1;O2/18:0ME7371165283565-3392-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]*DG 18:1_20:4ME737118--2907-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*DG 18:1_20:4ME737119--2990-
oleoylcarnitine (C18:1)CAR 18:1ME7371236441392-1423-
oleoyl ethanolamideOleoyl-EAME7371175283454-1661-
oleoyl-linoleoyl-glycerol (18:1/18:2) [1]DG 18:1_18:2ME737120--3115-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]DG 18:1_18:2ME737121--3223-
oleoyl-oleoyl-glycerol (18:1/18:1) [2]*DG 18:1_18:1ME737122--3695-
palmitoleoylcarnitine (C16:1)*CAR 16:1ME73712571464547-1357-
palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]*DG 16:1_18:2ME737124--2664-
palmitoylcarnitine (C16)CAR 16:0ME737133461C029901425-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME7371269939965-2290-
palmitoyl ethanolamidePalmitoyl-EAME7371274671C165121643-
palmitoyl-linolenoyl-glycerol (16:0/18:3) [2]*DG 16:0_18:3ME737129--2834-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]*DG 16:0_18:2ME7371309543695-3080-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*DG 16:0_18:2ME737131--3197-
palmitoyl-oleoyl-glycerol (16:0/18:1) [2]*DG 16:0_18:1ME737132-C138613695-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME7371289939941-2168-
phytosphingosinePhytosphingosineME737134122121C121441367-
protoporphyrin IXProtoporphyrinME7371354971C021911417-
spermineSpermineME7371361103C00750758-
sphingadienineSphingadienineME7371376449795-1350-
sphinganineSphinganineME7371383126C008361413-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)...SM 33:1;O2ME737139--2082-
sphingomyelin (d18:0/18:0, d19:0/17:0)*SM 36:0;O2ME737140--2362-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME73714111433862-1998-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME737142--2312-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME7371436443882-2167-
sphingomyelin (d18:1/20:0, d16:1/22:0)*SM 38:1;O2ME737144--2685-
sphingomyelin (d18:1/20:1, d18:2/20:0)*SM 38:2;O2ME737145--2383-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME737146--2666-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME737147--3033-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME737148--2002-
sphingomyelin (d18:2/24:1, d18:1/24:2)*SM 42:3;O2ME737149--2635-
sphingosineSphingosineME7371505353955C003191393-
stearoyl-arachidonoyl-glycerol (18:0/20:4) [2]*DG 18:0_20:4ME737153--3522-
stearoylcarnitine (C18)CAR 18:0ME7371546426855-1485-
stearoyl ethanolamideStearoyl-EAME73715127902-1787-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME7371526453725C005502400-
stigmastadienoneSpinasteroneME7371556442194-2688-
stigmasterolStigmasterolME7371565280794C054422875-


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 acidME7372135312435-5555-
10-hydroxystearateRosilic acidME7372149561835-5370-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME7372155312513-5780-
12,13-DiHOME12,13-DiHOMEME73721610236635C148295137-
12-dehydrocholate12-Ketochenodeoxycholic acidME73721794235-4871-
12-HETE12-HETEME7372185312983-5326-
12-ketolithocholate12-Ketolithocholic acidME7372193080612-5130-
(12 or 13)-methylmyristate (a15:0 or i15:0)Isopentadecylic acidME737157151014-5499-
13-HODE + 9-HODEHODEME73722043013-5275-
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME73715817903417-5695-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME73717264960C07326802-
16-hydroxypalmitateJuniperic acidME73722110466C182185236.2-
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME7371593083779-5993-
18-methylnonadecanoate (i20:0)Isoarachidic acidME7372224383090-6170-
1-arachidonoyl-GPC (20:4n6)*LPC 20:4/0:0ME737173-C052086074-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME73717442607465-5874-
1-arachidonoyl-GPI (20:4)*LPI 20:4/0:0ME737175--5482-
1-arachidonylglycerol (20:4)MG 20:4ME7371765282281C138576250-
1-carboxyethylisoleucine1-CarboxyethylisoleucineME737177--2628-
1-carboxyethylleucine1-CarboxyethylleucineME737178--2663-
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME737179--2844-
1-carboxyethyltyrosine1-CarboxyethyltyrosineME737180--1846-
1-carboxyethylvaline1-CarboxyethylvalineME737181--2008-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME737182--6400-
1-dihomo-linoleoylglycerol (20:2)MG 20:2ME737183--6800-
1-docosahexaenoylglycerol (22:6)MG 22:6ME737184--6150-
1-heptadecenoylglycerol (17:1)*MG 17:1/0:0/0:0ME737185--6390-
1-linolenoylglycerol (18:3)MG 18:3ME73718653480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME7371925283469-6477-
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME737187--5483-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME73718811988421C041006160-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME73718952925130-5900-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME737190--5516-
1-linoleoyl-GPI (18:2)*LPI 18:2/0:0ME737191--5494-
1-margaroylglycerol (17:0)MG 17:0ME737193107036-6571-
1-meadoylglycerol (20:3n9)*MG 20:3/0:0/0:0ME737194--6450-
1-methyl-beta-carboline-3-carboxylic acid-ME7371955406157-3190-
1-myristoylglycerol (14:0)MG 16:3ME73719679050C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME7372005283468-6650-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME737197--5610-
1-oleoyl-GPI (18:1)LPI 18:1/0:0ME737198--5599-
1-oleoyl-GPS (18:1)LPS 18:1/0:0ME7371999547099-5607-
1-palmitoleoylglycerol (16:1)*MG 16:1ME737201--6094-
1-palmitoyl-galactosylglycerol (16:0)*1-Palmitoyl-galactosylglycerolME73720210413348-6161-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME73720714900-6550-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME7372036419701C040365600-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME7372043300276-5570-
1-palmitoyl-GPI (16:0)LPI 16:0/0:0ME737205--5564-
1-palmitoyl-GPS (16:0)*LPS 16:0/0:0ME7372069547100-5572-
1-pentadecanoylglycerol (15:0)MG 15:0ME737208190750-6200-
1-stearoyl-GPA (18:0)LPA 18:0/0:0ME73720989567-5829-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME737210--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME737211--5794-
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME7372129547101-5800-
2-arachidonoylglycerol (20:4)MG 20:4ME7372275282280C138566170-
2'-deoxyguanosineDeoxyguanosineME737223187790C003301700-
2'-deoxyinosineDeoxyinosineME73722465058C055121688-
2'-deoxyuridineDeoxyuridineME73722513712C005261586-
2-dihomo-linoleoylglycerol (20:2)*-ME737228--6700-
2-heptadecenoylglycerol (17:1)*MG 0:0/17:1/0:0ME737229--6284-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME737230164623-1800-
2-hydroxyarachidate*2-Hydroxyeicosanoic acidME7372315225199-5990-
2-hydroxybehenate2-Hydroxy behenic acidME737232193484-6384-
2-hydroxymyristate2-Hydroxymyristic acidME7372331563C137905364-
2-hydroxynervonate*Hydroxynervonic acidME7372345312783-6345-
2-hydroxypalmitate2-Hydroxypalmitic acidME73723592836-5511.2-
2-hydroxysebacate2-Hydroxy-decanedioic acidME737236128458-1324-
2-hydroxystearate2-Hydroxystearic acidME73723769417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME7372385365676-6250-
2-methylcitrate/homocitrateHomocitric acidME737239--575-
2-myristoylglycerol (14:0)MG 0:0/14:0/0:0ME737240137938-6230-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME7372415319879-6500-
2'-O-methyluridine2'-O-MethyluridineME737226102212-1831-
2-oxindole-3-acetate2-Oxindole-3-acetateME7372423080590-2076-
2-palmitoleoylglycerol (16:1)*MG 16:1ME737243--6016-
2-palmitoyl-galactosylglycerol (16:0)*-ME737244--6060-
2-palmitoylglycerol (16:0)MG 0:0/16:0/0:0ME737246123409-6400-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME73724515061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME737247--6350-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME73724991C114571980-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME7372509378C036721379-
3-(4-hydroxyphenyl)propionateDesaminotyrosineME73725110394C017441670-
3,4-methylene heptanoylglycine-ME737248--3818-
(3'-5')-adenylyladenosine*ApAME73716094231-2173-
(3'-5')-adenylylcytidineApCME73716110875494-1920-
(3'-5')-adenylylguanosine*ApGME737162444337-1980-
(3'-5')-adenylyluridineApUME737163112074-2002-
(3'-5')-cytidylylcytidine*CpCME73716494237-1472-
(3'-5')-cytidylylguanosineCpGME73716565101-1537-
(3'-5')-cytidylyluridine*CpUME737166--1522-
(3'-5')-guanylylcytidineGpCME737167107595-1670-
(3'-5')-guanylyluridineGpUME737168--1772-
(3'-5')-uridylylcytidine*UpCME737169--1591-
(3'-5')-uridylylguanosineUpGME737170107394-1637-
(3'-5')-uridylyluridineUpUME737171102258-1688-
3beta-hydroxy-5-cholestenoateCholestenoic acidME737267165511C173335398-
3b-hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME73726692997-5205-
3-dehydrocholate3-Dehydrocholic acidME737252159655-5050-
3-dehydrodeoxycholate3-Ketodeoxycholic acidME737253160738-5235-
3-deoxyoctulosonate-ME7372544636210-654.9-
3-hydroxybehenate*3-Hydroxy behenic acidME7372555282921-6290-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME737256151492-1725-
3-hydroxymargarate-ME73725793220-5577-
3-hydroxymargaroylglycine-ME73725810545348-5555-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME73725926613-3446-
3-hydroxypalmitate3-Hydroxyhexadecanoic acidME737260301590-5476-
3-hydroxystearate3-Hydroxystearic acidME7372615282907-5674-
3-indoleglyoxylic acid-ME73726273863-2140-
3-indoxyl sulfateIndoxyl sulfateME73726310258-2222.2-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME73726447C006712064.2-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME737265107C056292860-
4-hydroxybenzoate4-Hydroxybenzoic acidME737268135C00156820-
4-hydroxycinnamatecis-p-Coumaric acidME737269637542C008111457-
4-hydroxymandelate4-Hydroxymandelic acidME737270328C03198772.7-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME737271127C006421361-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME737272979C011791690-
4-methyl-2-oxopentanoateKetoleucineME73727370C002332170-
4-methylthio-2-oxobutanoate2-Oxo-4-methylthiobutanoic acidME737274473C011801635-
4-thiouracil4-ThiouracilME7372752734394-1345-
5,6-dihydrouridine5,6-DihydrouridineME73727694312-1119-
5-dodecenoate (12:1n7)5-Dodecenoic acidME7372775312378-5224-
5-methyluridine (ribothymidine)RibothymidineME737278445408-1778.1-
5-oxoprolinePyroglutamic acidME7372797405C01879738.5-
6-beta-hydroxylithocholateMurideoxycholic acidME7372805283821C155154830-
6-oxolithocholate6-Ketolithocholic acidME737281164960-5033-
7,12-diketolithocholate7,12-Diketolithocholic acidME7372823080560-4215-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME7372833081085C173375288.1-
7-ketodeoxycholate7-Ketodeoxycholic acidME737284188292-4821-
9,10-DiHOME9,10-DiHOMEME7372859966640C148285180-
9,10-DiHOME sulfate-ME737286--4565-
aconitate [cis or trans]cis-Aconitic acidME737287--580-
adrenate (22:4n6)Adrenic acidME7372885497181C165275678-
alpha-muricholatealpha-Muricholic acidME7372893083761C176474765-
arachidate (20:0)Arachidic acidME73729010467C064256240-
arachidonate (20:4n6)Arachidonic acidME737291444899C002195535-
azelate (C9-DC)Azelaic acidME7372922266C082611276-
benzoateBenzoic acidME737293243C001801750-
beta-muricholatebeta-Muricholic acidME7372945283853C177264794-
biopterinBiopterinME737295445040C063131398-
branched chain 14:0 dicarboxylic acid**-ME737296--3849-
butyrate (4:0)Butyric acidME737297264C002461062-
caprate (10:0)Capric acidME7372982969C015715090.7-
caproate (6:0)Caproic acidME7372998892C015852713.7-
caprylate (8:0)Caprylic acidME737300379C064234362-
chenodeoxycholateChenodeoxycholic acidME73730110133C025285264-
chenodeoxycholic acid sulfate (1)Chenodeoxycholic acid sulfateME737302--4531-
chenodeoxycholic acid sulfate (3)Chenodeoxycholic acid sulfateME737303--4940-
cholateCholic acidME737304221493C006955165-
cholate sulfate-ME737305--4557-
cinnamoylglycineCinnamoylglycineME737306709625-3127-
cis-4-decenoate (10:1n6)*4Z-Decenoic acidME7373075312351-4890-
citrateCitric acidME737308311C00158582-
cysteine s-sulfateCysteine-S-sulfateME737309115015C05824640.9-
daidzeinDaidzeinME7373105281708C102083566-
dehydrolithocholateDehydrolithocholic acidME737311159623-5360-
deoxycholateDeoxycholic acidME737312222528C044835294-
digalactosylglycerol*GalactosylglycerolME737313--781-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME7373146439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME7373155280581C032425596-
dihydrocaffeate3,4-Dihydroxyhydrocinnamic acidME737316348154C104471430-
dihydroferulateDihydroferulic acidME73731714340-1928-
DIMBOA2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-oneME7373182358C047202165-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME7373195282807C165336034-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME737320445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME7373216441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME7373226441454C165135624.5-
docosatrienoate (22:3n6)*Docosatrienoic acidME737323--5850-
dodecanedioate (C12-DC)Dodecanedioic acidME73732412736C026782990-
dodecenedioate (C12:1-DC)*Traumatic acidME737325--2700-
eicosanedioate (C20-DC)Eicosanedioic acidME73732675502-5200.9-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME737327446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME7373285282768C165265950-
enterodiolEnterodiolME737329123725-4327-
enterolactoneEnterolactoneME73733010685477-4515-
erucate (22:1n9)cis-Erucic acidME7373315281116C083166355.6-
erythroseErythroseME73733294176C01796780-
ferulatetrans-Ferulic acidME737333445858C014941755-
flavin adenine dinucleotide (FAD)FADME737334643975C000162425-
flavin mononucleotide (FMN)FMNME737335710C000612390-
gamma-CEHCgamma-CEHCME737336133098-3843-
genisteinGenisteinME7373375280961C065633754-
glycerolGlycerolME737338753C00116758-
glyco-beta-muricholate**Glyco-beta-muricholic acidME737339--4762-
glycocholate sulfate-ME737340--4560-
glycodeoxycholateGlycodeoxycholic acidME7373413035026C054645281-
guanosine-2',3'-cyclic monophosphate2',3' cyclic GMPME73734292823C061941480-
heneicosapentaenoate (21:5n3)Heneicosapentaenoic acidME73734311998573-5514-
heptadecatrienoate (17:3)*Heptadecatrienoic acidME73734416061034C163445390-
heptanoate (7:0)Heptylic acidME7373458094C177143670-
hexadecadienoate (16:2n6)Hexadecadienoic acidME737346--5398-
hexadecanedioate (C16-DC)Hexadecanedioic acidME73734710459C196154615-
hexadecatrienoate (16:3n3)7,10,13-Hexadecatrienoic acidME7373485312428-5330-
hexadecenedioate (C16:1-DC)*-ME737349--4380-
hexanoylglycineHexanoylglycineME73735099463-2900-
hippurateHippuric acidME737351464C015862106.9-
histidineHistidineME7373526274C00135755.9-
hydroxy-undecanedioate (OH-C11:0-DC)*-ME737353--1482-
hyocholateHyocholic acidME73735492805C176495046-
indole-3-carboxylateIndole-3-carboxylic acidME73735669867C198371710-
indoleacetateIndoleacetic acidME737357802C009542200-
indolelactateIndolelactic acidME73735892904C020432286-
isohyodeoxycholateIsohyodeoxycholic acidME7373595283822-4980-
isoleucylglycineIle-GlyME737360342532-1992-
isovalerate (i5:0)Isovaleric acidME73736110430C082621564-
isovalerylglycineIsovalerylglycineME737362546304-1950-
I-urobilinogenMesobilirubinogenME73735526818C057904190-
kynurenateKynurenic acidME7373633845C017172224-
lactobacillic acidLactobacillic acidME73736510417-5822-
laurate (12:0)Lauric acidME7373663893C026795300-
linoleate (18:2n6)Linoleic acidME7373675280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME7373685280934C064265450-
linoleoyl ethanolamideLinoleoyl-EAME7373695283446-6150-
lithocholateLithocholic acidME7373709903C039905372-
L-urobilinL-UrobilinME7373645280818C057934624-
malateMalic acidME737371525C00149615.6-
maltotrioseMaltotrioseME737372439586C01835812-
margarate (17:0)Margaric acidME73737310465-5731-
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME7373745312531-5650-
myristate (14:0)Myristic acidME73737511005C064245440-
myristoleate (14:1n5)Myristoleic acidME7373765281119C083225346.9-
N2-acetyllysineN(2)-AcetyllysineME73739692907C12989828.3-
N2,N6-diacetyllysineN,N'-Diacetyl-lysineME73739591827-1604-
N6-acetyllysineN6-AcetyllysineME73739792832C027271059-
N-acetyl-beta-glucosaminylamineN-Acetyl-beta-glucosaminylamineME737377439454C01239759-
N-acetylisoleucineN-AcetylisoleucineME737378306109-2325-
N-acetylleucineN-AcetylleucineME73737970912C027102400-
N-acetylmethionineN-AcetylmethionineME737380448580C027121787-
N-acetylmuramateN-Acetylmuramic acidME7373815462244C02713860-
N-acetylphenylalanineN-AcetylphenylalanineME73738274839C035192597-
N-acetylsphingosineCer 18:1;O2/2:0ME7373835497136C001956000-
N-acetyltaurineN-AcetyltaurineME737384159864-800-
N-acetylthreonineN-AcetylthreonineME737385152204-821.6-
N-acetyltyrosineN-AcetyltyrosineME73738668310-1680-
N-acetylvalineN-AcetylvalineME73738766789-1704-
N-delta-acetylornithineN(5)-Acetyl-ornithineME7373889920500-858-
N-formylmethionineN-FormylmethionineME737389439750C031451543.8-
N-formylphenylalanineN-FormylphenylalanineME737390759256-2360-
nisinate (24:6n3)THAME73739811792612-5657-
N-linoleoyltaurine*NATaurine 18:2(9Z,12Z)ME737391--5505-
N-oleoyltaurineNATaurine 18:1(9Z)ME7373926437033-5610-
nonadecanoate (19:0)Nonadecenoic acidME73739912591C165356068-
N-palmitoylglycineN-Palmitoyl glycineME737393151008-5580-
N-stearoyltaurineNATaurine 18:0ME737394168274-5782-
octadecadienedioate (C18:2-DC)*Octadecanedioic acidME737400--4676-
octadecanedioate (C18-DC)Octadecanedioic acidME73740170095-5043-
octadecenedioate (C18:1-DC)*-ME737402--4875-
oleate/vaccenate (18:1)Oleic acidME737403--5655-
palmitate (16:0)Palmitic acidME737407985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME737408445638C083625475-
pantethine-ME737409452306C126613590-
p-cresol glucuronide*P-Cresol glucuronideME737404154035-2420-
p-cresol sulfatep-Cresol sulfateME7374054615423-2890-
pentadecanoate (15:0)Pentadecylic acidME73741013849C165375521-
phenol sulfatePhenyl hydrogen sulfateME73741174426C021802156-
phenylacetatePhenyl acetateME737412999C070862150-
phenylacetylglycinePhenylacetylglycineME73741368144C055982375-
phenyllactate (PLA)Phenyllactic acidME7374143848C056072208-
phenylpyruvatePhenylpyruvic acidME737415997C001662515-
p-hydroxybenzaldehyde4-HydroxybenzaldehydeME737406126C006332040-
prostaglandin F2alphaPGF2alphaME7374165280363C006394658-
pseudouridinePseudouridineME73741715047C020671100-
pyridoxate4-Pyridoxic acidME7374186723C008472185-
sebacate (C10-DC)Sebacic acidME7374195192C082771788-
stearate (18:0)Stearic acidME7374205281C015305872-
stearidonate (18:4n3)Stearidonic acidME7374215312508C163005395-
STVLT-ME737422--2692-
sulfate*SulfateME7374231118C00059616-
tartarateTartaric acidME737424444305C00898615.3-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME73742545C02287610-
tauro-beta-muricholateTauro-beta-muricholic acidME737426168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME737427387316C054655250-
taurocholateTaurocholic acidME7374286675C051225150-
taurodeoxycholateTaurodeoxycholic acidME7374292733768C054635257.4-
taurohyocholate*Taurohyocholic acidME737430--5000-
taurohyodeoxycholic acidTaurohyodeoxycholic acidME737431119046-5073-
taurolithocholateTaurolithocholic acidME73743210595C025925345-
tauroursodeoxycholateTauroursodeoxycholic acidME7374339848818-5025-
tetradecadienoate (14:2)*Tetradecadienoic acidME7374345312409-5292-
tetradecanedioate (C14-DC)Tetradecanedioic acidME73743513185-3985-
threonylphenylalanineThr-PheME7374364099799-2322-
thymidineThymidineME7374375789C002141963.7-
thymidine 5'-monophosphateTMPME7374389700C00364883-
thymineThymineME7374391135C001781654-
tricarballylate1,2,3-Propanetricarboxylic acidME73744014925C19806578-
tyrosolTyrosolME73744110393C060442716-
tyrosylglycineTyr-GlyME737442259323-1635-
undecanedioate (C11-DC)Undecanedioic acidME73744315816-2440-
undecanoate (11:0)Undecylic acidME7374448180C177155219.2-
urateUric acidME7374451175C00366757.1-
uridineUridineME7374466029C002991457.6-
ursocholateUrsocholic acidME737447--4648-
valerate (5:0)Valeric acidME7374487991C008031718-
valerylglycineValerylglycineME7374494737557-2071-
xanthosineXanthosineME73745064959C017621075-


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
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME737451677C040391050-
2-hydroxy-4-(methylthio)butanoic acid2-Hydroxy-4-(methylthio)butanoic acidME737452--1065-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME737453--1258-
2-hydroxyheptanoate*2-Hydroxy enanthoic acidME7374542750949-925-
2-hydroxylignocerate*Cerebronic acidME737455102430C17873710-
2-isopropylmalate2-Isopropylmalic acidME73745677C025042605-
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME737457--1543-
2S,3R-dihydroxybutyrate4-Deoxythreonic acidME73745810964471-1660-
3,4-dihydroxybutyrate3,4-Dihydroxybutyric acidME737459--2204-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME7374601662C037612850-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME737461441C010891480-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME73746287C060011619-
3-hydroxysebacate3-Hydroxysebacic acidME7374633017884-2411-
3-hydroxysuberate3-Hydroxysuberic acidME73746422328017-3000-
3-hydroxyvalerate3-Hydroxyvaleric acidME737465107802-1241-
3-methyl-2-oxobutyrateKetoisovaleric acidME73746649C00141911-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME7374673014237-1692-
allantoinAllantoinME737468204C023501672-
allo-threonineAllothreonineME73746999289C055192511.1-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME73747099823-1052-
alpha-ketoglutaramate*2-Keto-glutaramic acidME737471--1916-
alpha-ketoglutarate2-Oxoglutaric acidME73747251C000262700-
arabinoseArabinoseME73747366308C002161804.5-
arabonate/xylonateArabinonic acid/Xylonic acidME737474--2700-
ascorbic acid 3-sulfate*-ME73747511425365-2025-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME73747669362-1149.8-
dimethylmalonic acidDimethylmalonic acidME73747711686-2702-
erythronate*Erythronic acidME7374782781043-2186-
ethylmalonateEthylmalonic acidME73747911756-2785-
fructoseFructoseME7374805984C000952065-
fucoseFucoseME73748117106C010181626.4-
fumarateFumaric acidME737482444972C001223084-
galactitol (dulcitol)GalactitolME73748311850C016972360-
galactonateGalactonic acidME737484128869C008803085-
gluconateGluconic acidME73748510690C002572922-
glucoseGlucoseME7374865793C000312342-
glucose 6-phosphateGlucose 6-phosphateME7374875958C006684537-
glucuronateGlucuronic acidME737488444791C001913233.3-
glutarate (C5-DC)Glutaric acidME737489743C004892900-
glycerateGlyceric acidME737490752C002582070.4-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME737491439964C032742430-
homoserineHomoserineME73749212647C002632875.8-
inositol 1-phosphate (I1P)Inositol 3-phosphateME737493440194C011774785-
lactateLactic acidME737494612C001861468.8-
maltoseMaltoseME73749510991489C002083329.4-
mannitol/sorbitolSorbitolME7374965780C007942320-
mannoseMannoseME73749718950C001592200-
methylmalonate (MMA)Methylmalonic acidME737498487C021703078.4-
methylsuccinateMethylsuccinic acidME73749910349-2800-
mevalonateMevalonic acidME737500439230C021041462-
myo-inositolMyo-inositolME737501892C001373506.3-
N-acetylalanineN-AcetylalanineME73750288064C028471564.8-
N-acetylaspartate (NAA)N-Acetylaspartic acidME73750365065C010423143-
N-carbamoylaspartateN-Carbamoylaspartic acidME73750493072C004383800-
N-formylanthranilic acidFormylanthranilic acidME737505101399C05653900-
orotateOrotic acidME737506967C002951638.1-
orotidineOrotidineME73750792751-2250-
pantoate(R)-Pantoic acidME737508439251C005221100-
pimelate (C7-DC)Pimelic acidME737509385C026562745-
pyruvatePyruvic acidME7375101060C000221083-
quinateQuinic acidME7375116508C002962432.9-
ribonateRibonic acidME7375125460677C016852425-
riboseRiboseME7375135779C001211508.2-
ribulonate/xylulonate/lyxonate*-ME737514--2350-
ribulose/xylulose-ME7375155289590-1400-
salicylateSalicylic acidME737516338C00805802-
sedoheptuloseGlucoheptuloseME7375175459879-2255-
suberate (C8-DC)Suberic acidME73751810457C082782577.6-
succinateSuccinic acidME7375191110C000423149-
succinimideSuccinimideME73752011439C072732155-
succinoyltaurine-ME737521--2572-
sucroseSucroseME7375225988C000893092-
threonateThreonic acidME737523151152C016202384-
xyloseXyloseME737524135191C001811727-


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