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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 acidME73752875810C058282064-
1-methyl-5-imidazoleacetate1-Methyl-5-imidazoleacetic acidME7375296451814-1989-
1-methylhistamine1-MethylhistamineME7375303614C051273040-
1-methylhistidine1-MethylhistidineME73753192105C011522755-
1-methylnicotinamide1-Methyl nicotinamideME737532457C029181940-
1-ribosyl-imidazoleacetate*Imidazoleacetic acid ribosideME7375335117448C051312006-
2-aminoheptanoate2-Aminoheptanoic acidME737536227939-3160-
2'-deoxycytidineDeoxycytidineME73753413711C008812193-
2-hydroxyglutarate2-Hydroxyglutaric acidME73753743C02630958-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME7375386426901-3050-
2-methylmalonylcarnitine (C4-DC)CAR DC3:0;2MeME73753953481628-2440-
2'-O-methylcytidine2'-O-MethylcytidineME737535150971-2411-
2-oxoarginine*2-OxoarginineME737540558C037711760-
3-amino-2-piperidone3-Amino-2-piperidoneME7375415200225-2065-
3-aminoisobutyrate3-Aminoisobutanoic acidME73754264956C051452190-
3-hydroxyhexanoylcarnitine (1)CAR 6:0;3OHME737543--2918-
3-hydroxyhexanoylcarnitine (2)CAR 6:0;3OHME737544--2968-
3-methylcrotonylglycine3-MethylcrotonylglycineME737545169485-1980-
3-methylcytidine3-MethylcytidineME737546159649-2176-
3-methylhistidine3-MethylhistidineME73754764969C011522670-
3-phosphoglycerate3-Phosphoglyceric acidME737548724C00597590-
3-ureidoisobutyrateUreidoisobutyric acidME737549160663C051001207-
3-ureidopropionateUreidopropionic acidME737550111C02642875-
4-acetamidobutanoate4-Acetamidobutanoic acidME73755118189C029461350-
4-guanidinobutanoate4-Guanidinobutanoic acidME737552500C010352320-
4-hydroxybutyrate (GHB)4-Hydroxybutyric acidME73755310413C009891148-
4-imidazoleacetateImidazoleacetic acidME73755496215C028352055-
5,6-dihydrothymineDihydrothymineME73755593556C009061280-
5-aminovalerate5-Aminopentanoic acidME737557138C004312220-
5-(galactosylhydroxy)-L-lysine5-(Galactosylhydroxy)-lysineME737556123986-2755-
5-hydroxylysine5-HydroxylysineME7375581029C167412790-
5-methyl-2'-deoxycytidine5-Methyl-2'-deoxycytidineME737559440055C035922303-
5-methylcytidine5-MethylcytidineME73756092918-2227-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME737561439176C001702752-
5-methylthioribose**5-MethylthioriboseME737562494-790-
7-methylguanine7-MethylguanineME73756311361C022422175-
acetylcarnitine (C2)CAR 2:0ME7375641C025712282-
adenineAdenineME737565190C001472221-
adenosineAdenosineME73756660961C002122169-
adenosine 5'-monophosphate (AMP)AMPME7375676083C000201013-
adipoylcarnitine (C6-DC)CAR DC5:0ME73756871296139-2570-
alanineAlanineME7375695950C000411700-
anserineAnserineME737570112072C012622924-
anthranilate2-Aminobenzoic acidME737571227C001082606-
argininate*Argininic acidME737572160437-2150-
arginineArginineME737573232C000622825-
argininosuccinateArgininosuccinic acidME73757416950C034062745-
asparagineAsparagineME7375756267C001521225-
aspartateAspartic acidME7375765960C000491165-
beta-alaninebeta-AlanineME737577239C000991905-
beta-hydroxyisovaleroylcarnitineCAR 4:0;OH,MeME737578--2584-
betaineBetaineME737579247C007191064-
butyrylcarnitine (C4)CAR 4:0ME737580439829C028622860-
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME7375812572-2085-
carnitineCarnitineME73758210917C003181978-
carnosineCarnosineME737583439224C003862942-
cholineCholineME737584305C001141961-
choline phosphateCholine phosphateME7375851014C00588700-
citrullineCitrullineME7375869750C003271520-
creatineCreatineME737587586C003001947-
creatinineCreatinineME737588588C007912055-
cystathionineCystathionineME737589439258C022912270-
cysteineCysteineME7375905862C000971475-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME7375924247235-2465-
cysteine sulfinic acid3-Sulfino-alanineME737591109C00606597-
cysteinylglycine disulfide*Cysteinylglycine disulfideME737593--2547-
cystineCystineME73759467678C004912000-
cytidineCytidineME7375956175C004752124-
cytidine 2' or 3'-monophosphate (2' or 3'-CMP)-ME737596--847-
cytidine 5'-monophosphate (5'-CMP)CMPME7375976131C00055835-
cytosineCytosineME737598597C003802060-
deoxycarnitine3-DehydroxycarnitineME737599134C011812052-
dihydroxyacetone phosphate (DHAP)Dihydroxyacetone phosphateME737600668C00111539-
dimethylarginine (SDMA + ADMA)DimethylarginineME737602123831C036262850-
dimethylglycineDimethylglycineME737603673C010261104-
dimethyl sulfoneDimethyl sulfoneME7376016213C11142832-
ergothioneineErgothioneineME7376043032311C05570850-
ethyl alpha-glucopyranoside-ME737605428040-1248-
formiminoglutamateFormiminoglutamic acidME737606439233C004391880-
fructosyllysineFructosyllysineME737607123708-2784-
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME737608--2380-
gamma-glutamylalaninegamma-GlutamylalanineME737611440103-1986-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME73760965254-2784-
gamma-glutamylcitrulline*-ME737612--1644-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME7376107015685-2725-
gamma-glutamylglutamategamma-Glutamylglutamic acidME73761392865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME737614150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME737615165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME7376167017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME73761714253342-2940-
gamma-glutamylleucinegamma-GlutamylleucineME737618151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME7376197009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME737620111299-2992-
gamma-glutamylserinegamma-Glu-SerME737621--1351-
gamma-glutamylthreoninegamma-GlutamylthreonineME73762276078708-1750-
gamma-glutamyltryptophangamma-GlutamyltryptophanME7376233989307-2975-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME73762494340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME7376257015683-2700-
glutamateGlutamic acidME737626611C000251500-
glutamineGlutamineME7376275961C000641291-
glutarylcarnitine (C5-DC)CAR DC5:0ME73762871464488-2393-
glutathione, oxidized (GSSG)Oxidized glutathioneME73762965359C001272667-
glycerol 3-phosphatesn-Glycero-3-phosphateME737630754C00093580-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME73763171920C00670672-
glycerophosphoserine*sn-Glycero-3-phosphoserineME7376323081457-577-
glycineGlycineME737633750C000371375-
glycylvalineGly-ValME73763497417-2734-
guanidinoacetateGuanidoacetic acidME737635763C005811937-
guanosine 5'- monophosphate (5'-GMP)GMPME7376366804C00144800-
hexanoylcarnitine (C6)CAR 6:0ME7376376426853-3358-
histamineHistamineME737638774C003883035-
histidine betaine (hercynine)*HercynineME7376393083620-2094-
homoarginineHomoarginineME7376409085C019242882-
homocitrullineHomocitrullineME73764165072C024271908-
homostachydrine*(S)-HomostachydrineME737642441447C082831750-
hydroxyasparagine**HydroxyasparagineME73764497663C031241149-
hydroxy-N6,N6,N6-trimethyllysine*-ME737643--2759-
imidazole lactateImidazolelactic acidME737645793C055682040-
imidazole propionateImidazole propanoateME73764670630-2263-
indoleacetateIndoleacetic acidME737647802C009542850-
indolelactateIndolelactic acidME73764892904C020432600-
indolepropionate3-Indolepropionic acidME7376493744-3205-
indolin-2-oneIndolin-2-oneME737650321710C123122575-
inosine 5'-monophosphate (IMP)IMPME7376518582C00130650-
isobutyrylcarnitine (C4)CAR 3:0;2MeME737652168379-2810-
isocaproylcarnitineIsocaproylcarnitineME737653--3322-
isocitrateIsocitric acidME7376541198C00311773-
isoleucineIsoleucineME7376556306C004072800-
isovalerylcarnitine (C5)CAR 4:0;3MeME7376566426851-3085-
kynurenineKynurenineME737657161166C003282739-
leucineLeucineME737658--2864-
lysineLysineME7376595962C000472850-
methionineMethionineME7376606137C000732526-
methionine sulfoneMethionine sulfoneME73766169961-1250-
methionine sulfoxideMethionine sulfoxideME737662158980C029891272-
methyl indole-3-acetateIndole-3-methyl acetateME73766374706-3380-
methylphosphateMethanolphosphateME73766413130-544-
mevalonolactoneMevalonolactoneME73766510428-1375-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME73768969698C058421250-
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME737690440810C058431260-
N1-methyladenosine1-MethyladenosineME73769127476C024942120-
N1-methylinosine1-MethylinosineME73769265095-1430-
(N(1) + N(8))-acetylspermidineAsparagineME737525--3080-
N2-acetyl,N6,N6-dimethyllysineN2-Acetyl,N6,N6-dimethyllysineME737694--2172-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME73769392919-2210-
N4-acetylcytidineN4-AcetylcytidineME737695107461-1580-
N6-carboxymethyllysineN(6)-Carboxymethyl-lysineME737698123800-2500-
N6-methyllysineN(6)-MethyllysineME737699164795C027282831-
N6,N6-dimethyllysineN(6),N(6)-Dimethyl-lysineME737697193344C055452831-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME737696440120C037932825-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME73766953859791-2100-
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME737670193270-2056-
N-acetylarginineN-AcetylarginineME73767367427C025622245-
N-acetylasparagineN-AcetylasparagineME73767499715-785-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME7376715255C122701035-
N-acetylcarnosineN-AcetylcarnosineME7376759903482-2141-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME73767624139-715-
N-acetylglucosaminylasparagineAspartylglycosamineME737677123826C045401212-
N-acetylglutamateN-Acetylglutamic acidME73767870914C006241050-
N-acetylglutamineN-AcetylglutamineME737679182230C02716845-
N-acetylhistidineN-AcetylhistidineME73768075619C029972065-
N-acetyl-isoputreanineN-AcetylisoputreanineME737672131802901-2305-
N-acetylkynurenine (2)N-AcetylkynurenineME737681--2364-
N-acetylmethionine sulfoxideN-Acetylmethionine sulfoxideME737682193368-880-
N-acetylprolineN-Acetyl-prolineME737683322640-1695-
N-acetylputrescineN-AcetylputrescineME737684122356C027142230-
N-alpha-acetylornithineN-AcetylornithineME737685439232C004372000-
N-glycolylneuraminateN-Glycoloylneuraminic acidME737686123802C03410636-
nicotinamideNiacinamideME737700936C001531942-
nicotinamide N-oxideNicotinamide N-oxideME73770172661-877-
nicotinamide ribonucleotide (NMN)Nicotinamide ribotideME73770214180C00455766-
nicotinamide ribosideNicotinamide ribosideME737703439924C031502040-
nicotinate ribonucleosideD-RibosylnicotinateME737704161234C058411536-
N-methylprolineN-Methyl-prolineME737687557-1335-
N-monomethylarginineTarginineME737688132862C038842845-
N,N-dimethylalanineN,N-DimethylalanineME7376685488191-1370-
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME737666--2186-
N,N,N-trimethyl-alanylproline betaine (TMAP)N,N,N-Trimethyl-alanylproline betaineME737667--2470-
ophthalmateOphthalmic acidME7377057018721-2085-
ornithineOrnithineME7377066262C000772800-
pantothenatePantothenic acidME7377076613C008641667-
phenylacetylglycinePhenylacetylglycineME73770868144C055982317-
phenylalaninePhenylalanineME7377096140C000792878-
phosphatePhosphoric acidME7377101061C00009576-
picolinatePicolinic acidME7377111018C10164910-
picolinoylglycinePicolinoylglycineME73771211788622-1945-
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)CAR DC7:0ME737713--2773-
pipecolatePipecolic acidME737714849C004082200-
pro-hydroxy-proPro-hydroxyProME73771511673055-2128-
prolineProlineME737716145742C001481603-
prolylglycinePro-GlyME7377176426709-2136-
propionylcarnitine (C3)CAR 3:0ME737718107738C030172590-
putrescinePutrescineME7377191045C001343027-
pyridoxalPyridoxalME7377201050C002502343-
pyridoxaminePyridoxamineME7377211052C005342975-
pyroglutamine*PyroglutamineME737722134508-1900-
quinolinateQuinolinic acidME7377231066C03722845-
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME73752653481617-2400-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME7377241196C043221528-
(S)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME737527--2340-
sarcosineSarcosineME7377271088C002131280-
serineSerineME7377285951C000651239-
serotoninSerotoninME7377295202C007802550-
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME73772582142-900-
S-methylmethionineS-MethylmethionineME737726458C053192555-
spermidineSpermidineME7377301102C003153355-
spermineSpermineME7377311103C007503350-
stachydrineStachydrineME737732115244C101721440-
succinylcarnitine (C4-DC)CAR DC4:0ME73773371464481-2291-
taurocyamineTaurocyamineME73773468340C01959710-
thiamin monophosphateThiamine monophosphateME7377363382778C010812378-
thiamin (Vitamin B1)ThiamineME7377351130C003783050-
thioprolineThioprolineME73773793176-1250-
threonineThreonineME7377386288C001881514-
tigloylglycineTiglylglycineME7377396441567-1926-
tiglylcarnitine (C5:1-DC)CAR DC5:1ME73774022833596-2962-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME7377415810C011571064-
trans-urocanateUrocanic acidME737742736715C007852285-
trigonelline (N'-methylnicotinate)TrigonellineME7377435570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME7377441145C011042100-
tryptophanTryptophanME7377456305C000782986-
tyrosineTyrosineME7377466057C000822430-
uracilUracilME7377471174C00106827-
ureaUreaME7377481176C00086700-
uridine 5'-monophosphate (UMP)UMPME7377496030C00105590-
valineValineME7377506287C001832479-
valylglycineVal-GlyME737751136487-2444-
xanthurenateXanthurenic acidME7377525699C024702236-


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-18:2ME737757--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME737758--2154-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME737759--2270-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME737760--2226-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...PE P-16:0/18:2 or PE O-16:1/18:2ME737761--2351-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME737762--2443-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME737763--2600-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...PC P-16:0/16:0 or PC O-16:1/16:0ME73776411146967-2454-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME73776510917802-1547-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME737766--1558-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME7377679547058-2511-
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*PE P-18:0/18:2 or PE O-18:1/18:2ME737768--2633-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME737769--2950-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME737770--1649-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME7377535288075-2006-
1,2-dilinoleoyl-GPE (18:2/18:2)*PE 18:2/18:2ME7377549546812-2083-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME737755452110-2365-
1,2-dipalmitoyl-GPE (16:0/16:0)*PE 16:0/16:0ME737756445468-2498-
1-arachidonoyl-GPC (20:4n6)*LPC 20:4/0:0ME737771-C052081460-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME73777242607465-1470-
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME737773--1907-
1-linolenoyl-GPC (18:3)*LPC 18:3ME737774--1410-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*PC 18:2/20:4ME737775--1969-
1-linoleoyl-2-arachidonoyl-GPE (18:2/20:4)*PE 18:2_20:4ME737776--2030-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*PC 18:2/18:3ME737777--1939-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME73777811988421C041001465-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME73777952925130-1482-
1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*PC 14:0/20:4ME737780--1914-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)PC 14:0/16:0ME737781129657-2147-
1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*PE 18:1/20:4ME737782--2200-
1-oleoyl-2-arachidonoyl-GPI (18:1/20:4)*PI 18:1/20:4ME737783--2568-
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*PC 18:1/22:6ME737784--2011-
1-oleoyl-2-docosahexaenoyl-GPE (18:1/22:6)*PE 18:1/22:6ME737785--2119-
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*PC 18:1_18:2ME737786--2165-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*PE 18:1/18:2ME7377879546753-2270-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME73778816081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME7377899547071-1554-
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*PC 16:1_18:3ME737790--1850-
1-palmitoleoyl-2-linoleoyl-GPC (16:1/18:2)*PC 16:1/18:2ME737791--2003-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME73779224779461-1450-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME73779310747814-2091-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME7377949546800-2198-
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*PI 16:0/20:4ME737795--2567-
1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 o...-ME737796--2199-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)PC 16:0/22:6ME7377976441886-2023-
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*PE 16:0/22:6ME7377989546799-2119-
1-palmitoyl-2-gamma-linolenoyl-GPC (16:0/18:3n6)*PC 16:0_18:3ME737799--2034-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME7378005287971-2160-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME7378019546747-2275-
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)PI 16:0/18:2ME737802--2730-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME7378036436017-2358-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME7378045283496-2509-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME737805--2160-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME737806--2653-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME73780786554-1525-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME7378089547069-1544-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME73780916219824-2300-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME7378105289133-2424-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME737811--3000-
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)PC 18:0/22:6ME737812--2197-
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*PE 18:0/22:6ME7378139546798-2317-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*PC 18:0/18:2ME737814--2380-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*PE 18:0/18:2ME7378159546749-2522-
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)PI 18:0/18:2ME737816--3185-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME737817--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME737818--2858-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME737819497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME7378209547068-1626-
2-aminooctanoate2-Aminocaprylic acidME73782169522-750-
3-hydroxydecanoylcarnitineCAR 10:0;3OHME737822--961-
3-hydroxyoleoylcarnitineCAR 18:1(9Z);3OHME737823--1406-
3-hydroxypalmitoylcarnitineCAR 16:0;3OHME737824--1380-
5-dodecenoylcarnitine (C12:1)CAR 12:1(5)ME737825--1135-
alpha-tocopherolalpha-TocopherolME73782614985C024772522-
arachidonoylcarnitine (C20:4)CAR 20:4ME737827--1353-
behenoyl dihydrosphingomyelin (d18:0/22:0)*SM 18:0;O2/22:0ME737828--3150-
behenoyl sphingomyelin (d18:1/22:0)*SM 18:1;O2/22:0ME737829--3083-
beta-sitosterolSitosterolME737830222284C017533054-
bilirubin (E,E)*BilirubinME7378315315454-1045-
bilirubin (Z,Z)BilirubinME7378325280352C004861840-
biliverdinBiliverdinME7378335353439C005001016-
campesterolCampesterolME737834173183C017892873-
ceramide (d16:1/24:1, d18:1/22:1)*Cer 40:2;O2ME737835--3850-
ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)*Cer 38:1;O2ME737836--3920-
ceramide (d18:2/24:1, d18:1/24:2)*Cer 42:3;O2ME737837--3858-
cholesterolCholesterolME73783811025495C001872707-
cis-4-decenoylcarnitine (C10:1)CAR 10:1ME737839--1057-
decanoylcarnitine (C10)CAR 10:0ME73784010245190-1130-
diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])*DG 34:3ME737841--2733-
dihomo-linolenoylcarnitine (C20:3n3 or 6)*CAR 20:3ME737842--1392-
dihomo-linoleoylcarnitine (C20:2)*CAR 20:2ME737843--1436-
docosahexaenoylcholine-ME737844--1378-
eicosenoylcarnitine (C20:1)*CAR 20:1ME737845--1484-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME737846--2384-
glycosyl ceramide (d16:1/24:1, d18:1/22:1)*HexCer 40:2;O2ME737847--3373-
glycosyl ceramide (d18:1/20:0, d16:1/22:0)*HexCer 38:1;O2ME737848--3414-
glycosyl ceramide (d18:2/24:1, d18:1/24:2)*HexCer 42:3;O2ME737849--3380-
glycosyl-N-behenoyl-sphingadienine (d18:2/22:0)*HexCer 18:2;O2/22:0ME737850--3420-
glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)HexCer 18:1;O2/16:0ME737851--2623-
glycosyl-N-stearoyl-sphingosine (d18:1/18:0)HexCer 18:1;O2/18:0ME737852--3053-
hemeHemeME73785326945C000321124-
hexadecasphingosine (d16:1)*C16 SphingosineME737854--1289-
hydroxypalmitoyl sphingomyelin (d18:1/16:0(OH))**-ME737855--2056-
lactosyl-N-palmitoyl-sphingosine (d18:1/16:0)LacCer 18:1;O2/16:0ME737856--2527-
laurylcarnitine (C12)CAR 12:0ME73785710427569-1235-
lignoceroylcarnitine (C24)*CAR 24:0ME737859--1603-
lignoceroyl sphingomyelin (d18:1/24:0)SM 18:1;O2/24:0ME737858--3437-
linolenoylcarnitine (C18:3)*CAR 18:3ME737860--1310-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]*DG 18:2_20:4ME737861--2590-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]*DG 18:2_20:4ME737862--2650-
linoleoylcarnitine (C18:2)*CAR 18:2ME7378676450015-1430-
linoleoylcholine*alpha-LinoleoylcholineME737868--1388-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]...DG 18:2_22:6ME737863--2450-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]*DG 18:2_18:3ME737864--2426-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]*DG 18:2_18:3ME737865--2478-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*DG 18:2_18:2ME737866--2720-
margaroylcarnitine (C17)*CAR 17:0ME737869--1424-
myristoleoylcarnitine (C14:1)*CAR 14:1ME73787090659872-1316-
myristoylcarnitine (C14)CAR 14:0ME7378716426854-1350-
N-behenoyl-sphingadienine (d18:2/22:0)*Cer 18:2;O2/22:0ME737872--3911-
N-palmitoyl-phytosphingosine (t18:0/16:0)Cer 18:0;O3/16:0ME73787310506988-2632-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME7378745283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME7378755283564-2893-
octadecenedioylcarnitine (C18:1-DC)*CAR DC18:1ME737876--1180-
octanoylcarnitine (C8)CAR 8:0ME737877123701C02838950-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*DG 18:1_20:4ME737878--2990-
oleoylcarnitine (C18:1)CAR 18:1ME7378836441392-1423-
oleoylcholineOleoylcholineME737884--1449-
oleoyl-linoleoyl-glycerol (18:1/18:2) [1]DG 18:1_18:2ME737879--3115-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]DG 18:1_18:2ME737880--3223-
oleoyl-oleoyl-glycerol (18:1/18:1) [1]*DG 18:1_18:1ME737881--3571-
oleoyl-oleoyl-glycerol (18:1/18:1) [2]*DG 18:1_18:1ME737882--3695-
palmitoleoylcarnitine (C16:1)*CAR 16:1ME73788671464547-1357-
palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]*DG 16:1_18:2ME737885--2664-
palmitoylcarnitine (C16)CAR 16:0ME737892461C029901425-
palmitoylcholinePalmitoylcholineME737893151731-1482-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME7378879939965-2290-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]*DG 16:0_18:2ME7378899543695-3080-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*DG 16:0_18:2ME737890--3197-
palmitoyl-oleoyl-glycerol (16:0/18:1) [2]*DG 16:0_18:1ME737891-C138613695-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME7378889939941-2168-
retinol (Vitamin A)RetinolME737894445354C004731636-
sphingadienineSphingadienineME7378956449795-1350-
sphinganineSphinganineME7378963126C008361413-
sphinganine-1-phosphateSphinganine 1-phosphateME737897520-1431-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)...SM 33:1;O2ME737898--2082-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME73789911433862-1998-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME737900--2312-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME7379016443882-2167-
sphingomyelin (d18:1/19:0, d19:1/18:0)*SM 37:1;O2ME737902--2330-
sphingomyelin (d18:1/20:0, d16:1/22:0)*SM 38:1;O2ME737903--2685-
sphingomyelin (d18:1/20:1, d18:2/20:0)*SM 38:2;O2ME737904--2383-
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)...SM 39:1;O2ME737905--2793-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME737906--2666-
sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)...SM 40:3;O2ME737907--2209-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME737908--3033-
sphingomyelin (d18:2/14:0, d18:1/14:1)*SM 32:2;O2ME737909--1860-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME737910--2002-
sphingomyelin (d18:2/18:1)*SM 18:2;O2/18:1ME737911--1904-
sphingomyelin (d18:2/21:0, d16:2/23:0)*SM 39:2;O2ME737912--2330-
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)...SM 41:2;O2ME737913--2845-
sphingomyelin (d18:2/23:1)*SM 18:2;O2/23:1ME737914--2315-
sphingomyelin (d18:2/24:1, d18:1/24:2)*SM 42:3;O2ME737915--2635-
sphingomyelin (d18:2/24:2)*SM 18:2;O2/24:2ME737916--2215-
sphingosineSphingosineME7379175353955C003191393-
stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]*DG 18:0_20:4ME737920--3404-
stearoylcarnitine (C18)CAR 18:0ME7379216426855-1485-
stearoylcholine*StearoylcholineME737922--1520-
stearoyl ethanolamideStearoyl-EAME73791827902-1787-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME7379196453725C005502400-
tricosanoyl sphingomyelin (d18:1/23:0)*SM 18:1;O2/23:0ME737923--3200-


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 acidME7379605312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME7379615312513-5780-
10-undecenoate (11:1n1)10-Hendecenoic acidME73796214891C139105085.8-
12,13-DiHOME12,13-DiHOMEME73796310236635C148295137-
12-HEPE12-HEPEME73796410041593-5265-
12-HETE12-HETEME7379655312983-5326-
12-HHTrE12S-HHTrEME7379665283141C203885175-
(12 or 13)-methylmyristate (a15:0 or i15:0)Isopentadecylic acidME737924151014-5499-
13-HODE + 9-HODEHODEME73796743013-5275-
14-HDoHE/17-HDoHE-ME737968--5296-
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME73792517903417-5695-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME73792864960C07326802-
16-hydroxypalmitateJuniperic acidME73796910466C182185236.2-
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME7379263083779-5993-
18-methylnonadecanoate (i20:0)Isoarachidic acidME7379704383090-6170-
1-arachidonoyl-GPA (20:4)LPA 20:4/0:0ME737929--5499-
1-arachidonoyl-GPI (20:4)*LPI 20:4/0:0ME737930--5482-
1-arachidonylglycerol (20:4)MG 20:4ME7379315282281C138576250-
1-carboxyethylisoleucine1-CarboxyethylisoleucineME737932--2628-
1-carboxyethylleucine1-CarboxyethylleucineME737933--2663-
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME737934--2844-
1-carboxyethyltyrosine1-CarboxyethyltyrosineME737935--1846-
1-carboxyethylvaline1-CarboxyethylvalineME737936--2008-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME737937--6400-
1-dihomo-linoleoylglycerol (20:2)MG 20:2ME737938--6800-
1-docosahexaenoylglycerol (22:6)MG 22:6ME737939--6150-
1-heptadecenoylglycerol (17:1)*MG 17:1/0:0/0:0ME737940--6390-
1H-indole-7-acetic acid1H-Indole-7-acetic acidME737971--2862-
1-linolenoylglycerol (18:3)MG 18:3ME73794153480978-6214-
1-linoleoylglycerol (18:2)MG 18:2ME7379465283469-6477-
1-linoleoyl-GPA (18:2)*LPA 18:2/0:0ME737942--5483-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME737943--5516-
1-linoleoyl-GPI (18:2)*LPI 18:2/0:0ME737944--5494-
1-linoleoyl-GPS (18:2)*LPS 18:2ME737945--5500-
1-myristoylglycerol (14:0)MG 16:3ME73794779050C018856353.3-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME7379515283468-6650-
1-oleoyl-GPG (18:1)*LPG 18:1/0:0ME737948--5610-
1-oleoyl-GPI (18:1)LPI 18:1/0:0ME737949--5599-
1-oleoyl-GPS (18:1)LPS 18:1/0:0ME7379509547099-5607-
1-palmitoleoylglycerol (16:1)*MG 16:1ME737952--6094-
1-palmitoylglycerol (16:0)MG 16:0/0:0/0:0ME73795714900-6550-
1-palmitoyl-GPA (16:0)LPA 16:0/0:0ME7379536419701C040365600-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME7379543300276-5570-
1-palmitoyl-GPI (16:0)LPI 16:0/0:0ME737955--5564-
1-palmitoyl-GPS (16:0)*LPS 16:0/0:0ME7379569547100-5572-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME737958--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME737959--5794-
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME737974301941-787-
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*2,3-Dihydroxy-5-methylthio-4-pentenoic acidME737975--1156-
2-amino-p-cresol sulfate-ME737976--2320-
2-aminophenol sulfate2-Aminophenyl sulfateME737977181670-1677-
2-arachidonoylglycerol (20:4)MG 20:4ME7379785282280C138566170-
2'-deoxyuridineDeoxyuridineME73797213712C005261586-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME737979164623-1800-
2-hydroxyarachidate*2-Hydroxyeicosanoic acidME7379805225199-5990-
2-hydroxydecanoate2-Hydroxycapric acidME73798121488-4840-
2-hydroxylaurate2-Hydroxylauric acidME73798297783-5211-
2-hydroxyoctanoate2-Hydroxyoctanoic acidME73798394180-3736.8-
2-hydroxyoleate2-Hydroxyoleic acidME7379849796304-5560-
2-hydroxypalmitate2-Hydroxypalmitic acidME73798592836-5511.2-
2-hydroxystearate2-Hydroxystearic acidME73798669417C030455695-
2-linoleoylglycerol (18:2)MG 18:2ME7379875365676-6250-
2-methylbutyrylglycine2-MethylbutyrylglycineME737988193872-1884-
2-methylcitrate/homocitrateHomocitric acidME737989--575-
2-naphthol sulfate2-Naphthyl sulfateME73799074428-3658-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME7379915319879-6500-
2'-O-methyluridine2'-O-MethyluridineME737973102212-1831-
(2 or 3)-decenoate (10:1n7 or n8)Decenoic acidME737927--4990-
2-oxindole-3-acetate2-Oxindole-3-acetateME7379923080590-2076-
2-palmitoleoylglycerol (16:1)*MG 16:1ME737994--6016-
2-palmitoleoyl-GPC (16:1)*LPC 0:0/16:1ME737993--5720-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME73799515061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME737996--6350-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME7379999378C036721379-
3,4-methylene heptanoylglycine-ME737997--3818-
3,5-dichloro-2,6-dihydroxybenzoic acid3,5-Dichloro-2,6-dihydroxybenzoic acidME737998--4412-
3beta-hydroxy-5-cholestenoateCholestenoic acidME738018165511C173335398-
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*3-Bromo-5-chloro-2,6-dihydroxybenzoic acidME738000--4505-
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-C...3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acidME738001194501-4000-
3-ethylphenylsulfate-ME738002-C143863530-
3-formylindole1H-Indole-3-carboxaldehydeME73800310256C084933709-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME738004188979-975-
3-hydroxydecanoate3-Hydroxydecanoic acidME73800526612-4634.7-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME738006151492-1725-
3-hydroxylaurate3-Hydroxydodecanoic acidME73800794216-5175-
3-hydroxymyristate3-Hydroxytetradecanoic acidME73800816064-5335-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME73800926613-3446-
3-hydroxyoleate*-ME738010--5508-
3-hydroxypalmitate3-Hydroxyhexadecanoic acidME738011301590-5476-
3-hydroxystearate3-Hydroxystearic acidME7380125282907-5674-
3-indoleglyoxylic acid-ME73801373863-2140-
3-indoxyl sulfateIndoxyl sulfateME73801410258-2222.2-
3-methyl-2-oxobutyrateKetoisovaleric acidME73801549C001411465-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME73801647C006712064.2-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME738017107C056292860-
4-acetylphenol sulfate4-Acetylphenyl sulfateME7380194684006-2375-
4-allylcatechol sulfate-ME738020--3571-
4-allylphenol sulfate4-Allylphenol sulfateME738021--3805-
4-ethylcatechol sulfate-ME738022--3379-
4-ethylphenylsulfate4-EthylphenolME73802320822574C136373580-
4-hydroxycinnamatecis-p-Coumaric acidME738024637542C008111457-
4-hydroxycinnamate sulfate4-Hydroxycinnamate sulfateME7380256070438-1000-
4-hydroxyhippurate4-Hydroxyhippuric acidME738026151012-1475-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME738027127C006421361-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME738028979C011791690-
4-methyl-2-oxopentanoateKetoleucineME73802970C002332170-
4-methylbenzenesulfonateToluene-4-sulfonic acidME7380306101C066772350-
4-methylcatechol sulfate-ME738031--2665-
4-methylhexanoylglycine-ME738032--3550-
4-vinylguaiacol sulfate4-Vinylguaiacol sulfateME738033--3354-
4-vinylphenol sulfate4-HydroxystyreneME7380346426766C056273320-
5,6-dihydrouracilDihydrouracilME738035649C004291120-
5,6-dihydrouridine5,6-DihydrouridineME73803694312-1119-
5-dodecenoate (12:1n7)5-Dodecenoic acidME7380375312378-5224-
5-hydroxyhexanoate5-Hydroxycaproic acidME738038170748-1267-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME7380391826C056351510.2-
5-methyluridine (ribothymidine)RibothymidineME738040445408-1778.1-
5-oxoprolinePyroglutamic acidME7380417405C01879738.5-
6-beta-hydroxylithocholateMurideoxycholic acidME7380425283821C155154830-
6-hydroxyindole sulfate6-Hydroxyindole sulfateME738043122198196-2498-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME7380443014237-965-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME7380453081085C173375288.1-
7-ketodeoxycholate7-Ketodeoxycholic acidME738046188292-4821-
9,10-DiHOME9,10-DiHOMEME7380479966640C148285180-
aconitate [cis or trans]cis-Aconitic acidME738048--580-
adenosine 5'-diphosphoribose (ADP-ribose)ADP-riboseME738049192C00301920-
adrenate (22:4n6)Adrenic acidME7380505497181C165275678-
alpha-CEHCalpha-CEHCME7380519943542-4045-
alpha-CEHC glucuronide*-ME738052134819285-2616-
alpha-CEHC glycine*-ME738053--4076-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME73805483697C032641840-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME73805599823-1126-
alpha-muricholatealpha-Muricholic acidME7380563083761C176474765-
arachidate (20:0)Arachidic acidME73805710467C064256240-
arachidonate (20:4n6)Arachidonic acidME738058444899C002195535-
azelate (C9-DC)Azelaic acidME7380592266C082611276-
benzoateBenzoic acidME738060243C001801750-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME73806169362-1027-
beta-muricholatebeta-Muricholic acidME7380625283853C177264794-
biopterinBiopterinME738063445040C063131398-
branched chain 14:0 dicarboxylic acid**-ME738064--3849-
branched-chain, straight-chain, or cyclopropyl 10:...Decenoic acidME738065--4805-
branched-chain, straight-chain, or cyclopropyl 10:...-ME738066--4853-
branched-chain, straight-chain, or cyclopropyl 10:...-ME738067--4931-
branched-chain, straight-chain, or cyclopropyl 12:...-ME738068--5261-
butenoylglycineButenoylglycineME7380696303498-1380-
butyrate (4:0)Butyric acidME738070264C002461062-
butyrylglycineN-ButyrylglycineME73807188412-1470-
caprate (10:0)Capric acidME7380732969C015715090.7-
caproate (6:0)Caproic acidME7380748892C015852713.7-
caprylate (8:0)Caprylic acidME738075379C064234362-
catechol sulfateCatechol sulfateME7380763083879-1906-
C-glycosyltryptophanC-GlycosyltryptophanME73807210981970-1777-
chenodeoxycholateChenodeoxycholic acidME73807710133C025285264-
cholateCholic acidME738078221493C006955165-
cinnamoylglycineCinnamoylglycineME738079709625-3127-
cis-4-decenoate (10:1n6)*4Z-Decenoic acidME7380805312351-4890-
citrateCitric acidME738081311C00158582-
corticosteroneCorticosteroneME7380825753C021405040-
deoxycholateDeoxycholic acidME738083222528C044835294-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME7380846439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME7380855280581C032425596-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME7380865282807C165336034-
docosadioate (C22-DC)Docosanedioic acidME738087244872C196255291.8-
docosahexaenoate (DHA; 22:6n3)LPC 22:6ME738088445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME7380896441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME7380906441454C165135624.5-
docosatrienoate (22:3n3)13,16,19-Docosatrienoic acidME7380915312556C165345823-
docosatrienoate (22:3n6)*Docosatrienoic acidME738092--5850-
dodecadienoate (12:2)*Dodecadienoic acidME738093--5146-
dodecanedioate (C12-DC)Dodecanedioic acidME73809412736C026782990-
eicosanedioate (C20-DC)Eicosanedioic acidME73809575502-5200.9-
eicosapentaenoate (EPA; 20:5n3)Eicosapentaenoic acidME738096446284C064285450-
eicosenedioate (C20:1-DC)*-ME738097--5095-
eicosenoate (20:1)cis-Gondoic acidME7380985282768C165265950-
equol sulfate-ME738099--3630-
erucate (22:1n9)cis-Erucic acidME7381005281116C083166355.6-
ethyl glucuronideEthyl glucuronideME738101152226-793-
flavin adenine dinucleotide (FAD)FADME738102643975C000162425-
glycerolGlycerolME738103753C00116758-
glycine conjugate of C10H14O2 (1)*-ME738104--4335-
glycine conjugate of C6H10O2 (2)*-ME738105--2432-
glycine conjugate of C6H10O2 (3)*-ME738106--2476-
guaiacol sulfateGuaiacol sulfateME73810722473-2344-
guanosineGuanosineME7381086802C003871662-
heneicosapentaenoate (21:5n3)Heneicosapentaenoic acidME73810911998573-5514-
heptanoate (7:0)Heptylic acidME7381108094C177143670-
heptanoyl glycineN-HeptanoylglycineME73811110932172-3720-
hexadecadienoate (16:2n6)Hexadecadienoic acidME738112--5398-
hexadecanedioate (C16-DC)Hexadecanedioic acidME73811310459C196154615-
hexadecatrienoate (16:3n3)7,10,13-Hexadecatrienoic acidME7381145312428-5330-
hexadecenedioate (C16:1-DC)*-ME738115--4380-
hexanoylglycineHexanoylglycineME73811699463-2900-
hippurateHippuric acidME738117464C015862106.9-
histidineHistidineME7381186274C00135755.9-
homovanillate sulfateHomovanillic acidME73811929981063-1047-
hypoxanthineHypoxanthineME738120790C002621291.2-
indole-3-carboxylateIndole-3-carboxylic acidME73812169867C198371710-
indoleacetylglycineN-IndoleacetylglycineME738122446640-2610-
indoleacrylateIndoleacrylic acidME73812315030923-2511-
indoxyl glucuronideInodxyl glucuronideME7381242733785-1940-
inosineInosineME7381256021C002941602.1-
isocaproate (i6:0)Isocaproic acidME73812612587-2570-
isocaproylglycineIsocaproylglycineME73812728777652-2820-
isoleucylglycineIle-GlyME738128342532-1992-
isovalerate (i5:0)Isovaleric acidME73812910430C082621564-
isovalerylglycineIsovalerylglycineME738130546304-1950-
kynurenateKynurenic acidME7381313845C017172224-
laurate (12:0)Lauric acidME7381323893C026795300-
linoleate (18:2n6)Linoleic acidME7381335280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME7381345280934C064265450-
linoleoyl ethanolamideLinoleoyl-EAME7381355283446-6150-
margarate (17:0)Margaric acidME73813610465-5731-
mead acid (20:3n9)ETrE(5Z,8Z,11Z)ME7381375312531-5650-
methyl glucopyranoside (alpha + beta)Methyl glucoseME738138--1070-
myristate (14:0)Myristic acidME73813911005C064245440-
myristoleate (14:1n5)Myristoleic acidME7381405281119C083225346.9-
N-(2-furoyl)glycine2-FuroylglycineME73814121863-1525-
N2,N6-diacetyllysineN,N'-Diacetyl-lysineME73816391827-1604-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME738164161466-2164-
N6-succinyladenosineSuccinyladenosineME738165165243-940-
N-acetyl-2-aminooctanoate*N-Acetyl-2-aminooctanoic acidME73814295555-3943-
N-acetyl-beta-alanineN-Acetyl-beta-alanineME73814376406C01073773-
N-acetylcitrullineN-AcetylcitrullineME738144656979C15532940-
N-acetylisoleucineN-AcetylisoleucineME738145306109-2325-
N-acetylleucineN-AcetylleucineME73814670912C027102400-
N-acetylmethionineN-AcetylmethionineME738147448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME73814874839C035192597-
N-acetylpyrralineDehydroepiandrosteroneME738149--2545-
N-acetyltaurineN-AcetyltaurineME738150159864-800-
N-acetylthreonineN-AcetylthreonineME738151152204-821.6-
N-acetyltryptophanN-Acetyl-tryptophanME738152700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME73815368310-1680-
N-acetylvalineN-AcetylvalineME73815466789-1704-
N-delta-acetylornithineN(5)-Acetyl-ornithineME7381559920500-858-
N-formylmethionineN-FormylmethionineME738156439750C031451543.8-
nisinate (24:6n3)THAME73816611792612-5657-
N-linoleoyltaurine*NATaurine 18:2(9Z,12Z)ME738157--5505-
N-octanoylglycineCapryloylglycineME73815884290-4335.4-
N-oleoyltaurineNATaurine 18:1(9Z)ME7381596437033-5610-
nonadecanedioate (C19-DC)-ME738167--5130-
nonadecanoate (19:0)Nonadecenoic acidME73816812591C165356068-
N-palmitoylglycineN-Palmitoyl glycineME738160151008-5580-
N-palmitoyltaurineNATaurine 16:0ME738161--5560-
N-stearoyltaurineNATaurine 18:0ME738162168274-5782-
o-cresol sulfateo-Cresol sulfateME73816911615528-2796-
octadecadienedioate (C18:2-DC)*Octadecanedioic acidME738171--4676-
octadecanedioate (C18-DC)Octadecanedioic acidME73817270095-5043-
octadecenedioate (C18:1-DC)*-ME738173--4875-
oleate/vaccenate (18:1)Oleic acidME738174--5655-
oleoyl ethanolamideOleoyl-EAME7381755283454-6450-
O-sulfo-L-tyrosineSulfotyrosineME738170514186-990-
oxalate (ethanedioate)Oxalic acidME738176971C00209603-
palmitate (16:0)Palmitic acidME738180985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME738181445638C083625475-
palmitoyl ethanolamidePalmitoyl-EAME7381824671C165126300-
p-cresol glucuronide*P-Cresol glucuronideME738177154035-2420-
p-cresol sulfatep-Cresol sulfateME7381784615423-2890-
pelargonate (9:0)Pelargonic acidME7381838158C016014798-
pentadecanoate (15:0)Pentadecylic acidME73818413849C165375521-
phenol sulfatePhenyl hydrogen sulfateME73818574426C021802156-
phenylacetatePhenyl acetateME738186999C070862150-
phenylacetyltaurine-ME7381872179693-2494-
phenylalanylhydroxyproline*-ME738188--2225-
phenyllactate (PLA)Phenyllactic acidME7381893848C056072208-
phenylpropionylglycinePhenylpropionylglycineME738190152323-2945-
phenylpyruvatePhenylpyruvic acidME738191997C001662515-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME7381921005C00074587.3-
phosphoethanolaminePhosphoethanolamineME7381931015C00346638-
p-hydroxybenzaldehyde4-HydroxybenzaldehydeME738179126C006332040-
propionylglycinePropionylglycineME73819498681-960-
pseudouridinePseudouridineME73819515047C020671100-
pyridoxate4-Pyridoxic acidME7381966723C008472185-
riboflavin (Vitamin B2)RiboflavinME738197493570C002553160-
S-(3-hydroxypropyl)mercapturic acid (HPMA)N-Acetyl-S-(3-hydroxypropyl)-cysteineME7381983371179-1576-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME738199439155C000211832.4-
sebacate (C10-DC)Sebacic acidME7382015192C082771788-
sedoheptulose-7-phosphateSedoheptulose 7-phosphateME738202616C05382599.6-
S-methylglutathioneS-MethylglutathioneME7382003605667C113471075-
stearate (18:0)Stearic acidME7382035281C015305872-
stearidonate (18:4n3)Stearidonic acidME7382045312508C163005395-
suberate (C8-DC)Suberic acidME73820510457C08278804.3-
sulfate*SulfateME7382061118C00059616-
tartarateTartaric acidME738207444305C00898615.3-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME73820845C02287610-
tauro-beta-muricholateTauro-beta-muricholic acidME738209168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME738210387316C054655250-
taurocholateTaurocholic acidME7382116675C051225150-
taurodeoxycholateTaurodeoxycholic acidME7382122733768C054635257.4-
taurohyodeoxycholic acidTaurohyodeoxycholic acidME738213119046-5073-
tauroursodeoxycholateTauroursodeoxycholic acidME7382149848818-5025-
tetradecadienedioate (C14:2-DC)*-ME738215--3148-
tetradecadienoate (14:2)*Tetradecadienoic acidME7382165312409-5292-
tetradecanedioate (C14-DC)Tetradecanedioic acidME73821713185-3985-
thromboxane B2TXB2ME7382185283137C059634526-
thymidineThymidineME7382195789C002141963.7-
thymineThymineME7382201135C001781654-
thyroxineThyroxineME7382215819C018294808-
trans-2-hexenoylglycine-ME738222--2707-
undecanedioate (C11-DC)Undecanedioic acidME73822315816-2440-
undecanoate (11:0)Undecylic acidME7382248180C177155219.2-
urateUric acidME7382251175C00366757.1-
uridineUridineME7382266029C002991457.6-
ursodeoxycholateUrsodeoxycholic acidME73822731401C078805055-
valerate (5:0)Valeric acidME7382287991C008031718-
valerylglycineValerylglycineME7382294737557-2071-
xanthineXanthineME7382301188C00385910-
xanthosineXanthosineME73823164959C017621075-


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 acidME738232677C040391050-
2,6-dihydroxybenzoic acid2,6-Dihydroxybenzoic acidME7382339338-729-
2-aminoadipatealpha-Aminoadipic acidME738234469C009563500-
2-hydroxy-4-(methylthio)butanoic acid2-Hydroxy-4-(methylthio)butanoic acidME738235--1065-
2-hydroxyadipate2-Hydroxyadipic acidME738236193530C023603000-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME738237--1258-
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME73823811970C05852858.6-
2-isopropylmalate2-Isopropylmalic acidME73823977C025042605-
2-keto-3-deoxy-gluconate2-Dehydro-3-deoxy-D-gluconic acidME738240161227C002041900-
2-oxoadipateOxoadipic acidME73824171C003222635-
2R,3R-dihydroxybutyrate4-Deoxyerythronic acidME73824213120901-1543-
2S,3R-dihydroxybutyrate4-Deoxythreonic acidME73824310964471-1660-
3,4-dihydroxybutyrate3,4-Dihydroxybutyric acidME738244--2204-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME7382451662C037612850-
3-hydroxyadipate*3-Hydroxy-adipic acidME738246151913-3131-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME738247441C010891480-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME73824887C060011619-
3-methylglutaconate3E-Methylglutaconic acidME7382491551553-2700-
acetylphosphateAcetylphosphateME738250186C002274013.9-
adipate (C6-DC)Adipic acidME738251196C061043000-
allantoinAllantoinME738252204C023501672-
alpha-ketoglutaramate*2-Keto-glutaramic acidME73825348-1916-
alpha-ketoglutarate2-Oxoglutaric acidME73825451C000262700-
arabinoseArabinoseME73825566308C002161804.5-
arabitol/xylitolArabitolME7382566912C019041932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME738257--2700-
ascorbic acid 2-sulfate-ME73825886484-3042-
ascorbic acid 3-sulfate*-ME73825911425365-2025-
caffeic acid sulfate-ME738260--1307-
creatine phosphatePhosphocreatineME7382619548602C023053831-
cysteine s-sulfateCysteine-S-sulfateME738262115015C058242273-
dihydrocaffeate sulfate (2)-ME73826349844181-1328-
dihydroorotate4,5-Dihydroorotic acidME738264648C003371910-
erythritolErythritolME738265222285C005031491-
erythronate*Erythronic acidME7382662781043-2186-
ethylmalonateEthylmalonic acidME73826711756-2785-
fructoseFructoseME7382685984C000952065-
fumarateFumaric acidME738269444972C001223084-
galactitol (dulcitol)GalactitolME73827011850C016972360-
galactonateGalactonic acidME738271128869C008803085-
gluconateGluconic acidME73827210690C002572922-
glucoseGlucoseME7382735793C000312342-
glucuronateGlucuronic acidME738274444791C001913233.3-
glutarate (C5-DC)Glutaric acidME738275743C004892900-
glycerateGlyceric acidME738276752C002582070.4-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME738277123874C012333075-
glycerophosphoglycerolsn-Glycero-3-phosphoglycerolME738278439964C032742430-
glycerophosphoinositol*sn-Glycero-3-phosphoinositolME738279167572-3850-
glycolate (hydroxyacetate)Glycolic acidME738280757C001601790.4-
gulonate*Gulonic acidME738281152304C002572750-
hydantoin-5-propionateHydantoin-5-propionic acidME738282782C055652080-
hypotaurineHypotaurineME738283107812C005192763.4-
isocitric lactoneIsocitric acid lactoneME73828498259-2970-
lactateLactic acidME738285612C001861468.8-
malateMalic acidME738286525C001493343.1-
maleateMaleic acidME738287444266C013842640-
malonateMalonic acidME738288867C003833447-
mannitol/sorbitolSorbitolME7382895780C007942320-
mannonate*Mannonic acidME7382903246006-2736-
mannoseMannoseME73829118950C001592200-
methylmalonate (MMA)Methylmalonic acidME738292487C021703078.4-
methylsuccinateMethylsuccinic acidME73829310349-2800-
mevalonateMevalonic acidME738294439230C021041462-
myo-inositolMyo-inositolME738295892C001373506.3-
N2-acetyllysineN(2)-AcetyllysineME73830492907C129893372.6-
N2,N5-diacetylornithineN2,N5-DiacetylornithineME73830365977-1650-
N6-acetyllysineN6-AcetyllysineME73830592832C027272612.6-
N-acetylalanineN-AcetylalanineME73829688064C028471564.8-
N-acetylaspartate (NAA)N-Acetylaspartic acidME73829765065C010423143-
N-acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME738298439219C003574114-
N-acetylglycineN-AcetylglycineME73829910972-1780-
N-acetylneuraminateN-Acetylneuraminic acidME738300439197C002703072.6-
N-acetylserineN-AcetylserineME73830165249-2000-
N-formylanthranilic acidFormylanthranilic acidME738302101399C05653900-
orotateOrotic acidME738306967C002951638.1-
orotidineOrotidineME73830792751-2250-
pentose acid*Valeric acidME738308--2180-
perfluorooctanesulfonate (PFOS)Perfluorooctanesulfonic acidME73830974483C18142662-
pimelate (C7-DC)Pimelic acidME738310385C026562745-
pyruvatePyruvic acidME7383111060C000221083-
ribitolRibitolME7383126912C004741789.6-
ribonateRibonic acidME7383135460677C016852425-
riboseRiboseME7383145779C001211508.2-
ribulonate/xylulonate/lyxonate*-ME738315--2350-
ribulose/xylulose-ME7383165289590-1400-
salicylateSalicylic acidME738318338C00805802-
sedoheptuloseGlucoheptuloseME7383195459879-2255-
S-methylcysteineMethylcysteineME73831724417-1942-
sphingosine 1-phosphateSphingosine 1-phosphateME7383205283560C061241850-
succinateSuccinic acidME7383211110C000423149-
sucroseSucroseME7383225988C000893092-
taurineTaurineME7383231123C002452120-
threonateThreonic acidME738324151152C016202384-
tricarballylate1,2,3-Propanetricarboxylic acidME73832514925C198064200-
xyloseXyloseME738326135191C001811727-


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