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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
(N(1) + N(8))-acetylspermidineAsparagineME405256--3080-
1-methyl-4-imidazoleacetateMethylimidazoleacetic acidME40525775810C058282064-
N1-methyladenosine1-MethyladenosineME40525827476C024942120-
1-methylnicotinamide1-Methyl nicotinamideME40525910129985C029181940-
1-methylurate1-Methyluric acidME40526069726C163591461-
1-ribosyl-imidazoleacetate*Imidazoleacetic acid ribosideME4052615117448C051312006-
2-aminobutyrate2-Aminobutyric acidME405262439691C022612059-
2-aminoheptanoate2-Aminoheptanoic acidME405263227939-3160-
2-hydroxyglutarate2-Hydroxyglutaric acidME40526443C02630958-
2-methylbutyrylcarnitine (C5)CAR 4:0;2MeME4052656426901-3050-
2-methylbutyrylglycine2-MethylbutyrylglycineME405266193872-2000-
2-methylmalonylcarnitine (C4-DC)CAR DC3:0;2MeME40526753481628-2440-
2-methylserine2-MethylserineME40526894309C021151652-
2'-O-methylcytidine2'-O-MethylcytidineME405269150971-2411-
2-oxoarginine*2-OxoarginineME405270558C037711760-
2-piperidinone2-PiperidinoneME40527112665-1675-
3-(cystein-S-yl)acetaminophen*3-(Cystein-S-yl)acetaminophenME4052725233914-2420-
3-aminoisobutyrate3-Aminoisobutanoic acidME40527364956C051452190-
3-hydroxybutyroylglycine**3-hydroxybutyroylglycineME405274--978-
3-hydroxybutyrylcarnitine (1)CAR 4:0;3OHME40527553481617-2400-
3-hydroxybutyrylcarnitine (2)CAR 4:0;3OHME405276--2340-
3-hydroxystachydrine*3-HydroxystachydrineME405277442640-1049-
3-methoxytyrosine3-MethoxytyrosineME4052781670-2555-
3-methylcytidine3-MethylcytidineME405279159649-2176-
3-methylglutarylcarnitine (2)CAR DC5:0;3MeME405280128145-2687-
3-phosphoglycerate3-Phosphoglyceric acidME405281724C00597590-
3-ureidopropionateUreidopropionic acidME405282111C02642875-
4-acetamidophenolAcetaminophenME4052831983C068041670-
4-guanidinobutanoate4-Guanidinobutanoic acidME405284500C010352320-
4-hydroxyglutamateErythro-4-hydroxy-glutamic acidME405285439902C030791141-
5-(galactosylhydroxy)-L-lysine5-(Galactosylhydroxy)-lysineME405286--2755-
5-hydroxyindoleacetate5-Hydroxyindoleacetic acidME4052871826C056351893-
5-hydroxylysine5-HydroxylysineME4052881029C167412790-
5-methylthioadenosine (MTA)5'-MethylthioadenosineME405289439176C001702752-
7-methylguanine7-MethylguanineME40529011361C022422175-
7-methylxanthine7-MethylxanthineME40529168374C163531350-
acetoacetateAcetoacetic acidME40529296C001641062-
acetylcarnitine (C2)CAR 2:0ME4052931C025712282-
adenineAdenineME405294190C001472221-
adenosineAdenosineME40529560961C002122169-
adipoylcarnitine (C6-DC)CAR DC6:0ME40529671296139-2570-
alanineAlanineME4052975950C000411700-
alliinAlliinME40529887310C082651470-
adenosine 5'-monophosphate (AMP)AMPME4052996083C000201013-
anthranilate2-Aminobenzoic acidME405300227C001082606-
argininate*Argininic acidME405301160437-2150-
arginineArginineME405302232C000622825-
argininosuccinateArgininosuccinic acidME405303828C034062745-
asparagineAsparagineME4053046267C001521225-
aspartateAspartic acidME4053055960C000491165-
atenololAtenololME4053062249D002352668-
benzoylcarnitine*BenzoylcarnitineME405307--3041-
beta-alaninebeta-AlanineME405308239C000991905-
betaineBetaineME405309247C007191064-
betonicineBetonicineME405310164642C082691012-
butyrylcarnitine (C4)CAR 4:0ME405311439829C028622860-
caffeineCaffeineME4053122519C074812106-
carboxyethyl-GABAN-Carboxyethyl-gamma-aminobutyric acidME4053132572-2085-
carnitineCarnitineME40531410917C003181978-
cholineCholineME405315305C001141961-
citramalateCitramalic acidME4053161081C008151224-
citrullineCitrullineME4053179750C003271520-
cotinineCotinineME405318854019-2213-
creatineCreatineME405319586C003001947-
creatinineCreatinineME405320588C007912055-
cys-gly, oxidizedCYS-GLY, oxidizedME405321333293-2947-
cystathionineCystathionineME405322439258C022912270-
cysteineCysteineME4053235862C000971488-
cysteine s-sulfateCysteine-S-sulfateME405324115015C05824565-
cysteine sulfinic acid3-Sulfino-alanineME405325109C00606597-
cysteine-glutathione disulfideS-Glutathionyl-cysteineME4053264247235-2465-
cysteinylglycineCys-GlyME405327439498C014192132-
cysteinylglycine disulfide*Cysteinylglycine disulfideME405328--2547-
cystineCystineME40532967678C004912000-
cytidineCytidineME4053306175C004752124-
cytosineCytosineME405331597C003802060-
deoxycarnitine3-DehydroxycarnitineME405332134C011812052-
dimethyl sulfoneDimethyl sulfoneME4053336213C11142832-
dimethylarginine (SDMA + ADMA)DimethylarginineME405334123831C036262850-
dimethylglycineDimethylglycineME405335673C010261104-
ectoineEctoineME405336126041C062311980-
ergothioneineErgothioneineME4053373032311C05570850-
formiminoglutamateFormiminoglutamic acidME405338439233C004391880-
gamma-carboxyglutamategamma-Carboxy-glutamic acidME40533940772-903-
gamma-glutamyl-2-aminobutyrategamma-Glutamyl-2-aminobutanoateME405340--2380-
gamma-glutamylalaninegamma-GlutamylalanineME405341440103-1986-
gamma-glutamyl-alpha-lysinegamma-GlutamyllysineME40534265254-2784-
gamma-glutamylcitrulline*gamma-GlutamylcitrullineME405343--1644-
gamma-glutamyl-epsilon-lysineEpsilon-(gamma-Glutamyl)-lysineME4053447015685-2725-
gamma-glutamylglutamategamma-Glutamylglutamic acidME40534592865C052821775-
gamma-glutamylglutaminegamma-GlutamylglutamineME405346150914C052831430-
gamma-glutamylglycinegamma-GlutamylglycineME405347165527-1535-
gamma-glutamylhistidinegamma-GlutamylhistidineME4053487017195-2740-
gamma-glutamylisoleucine*gamma-GlutamylisoleucineME40534914253342-2940-
gamma-glutamylleucinegamma-GlutamylleucineME405350151023-2991-
gamma-glutamylmethioninegamma-GlutamylmethionineME4053517009567-2640-
gamma-glutamylphenylalaninegamma-GlutamylphenylalanineME405352111299-2992-
gamma-glutamylthreoninegamma-GlutamylthreonineME40535376078708-1750-
gamma-glutamyltryptophangamma-GlutamyltryptophanME4053543989307-2975-
gamma-glutamyltyrosinegamma-GlutamyltyrosineME40535594340-2518-
gamma-glutamylvalinegamma-GlutamylvalineME4053567015683-2700-
glutamateGlutamic acidME405357611C000251500-
glutamineGlutamineME4053585961C000641291-
glutarylcarnitine (C5-DC)CAR DC5:0ME40535971464488-2393-
glycerol 3-phosphatesn-Glycero-3-phosphateME405360754C00093580-
glycerophosphoethanolaminesn-Glycero-3-phosphoethanolamineME405361123874C01233659-
glycerophosphorylcholine (GPC)sn-Glycero-3-phosphocholineME40536271920C00670672-
glycineGlycineME405363750C000371375-
hexanoylcarnitine (C6)CAR 6:0ME4053646426853-3358-
histidineHistidineME4053656274C001352707-
homoarginineHomoarginineME4053669085C019242882-
homocitrullineHomocitrullineME40536765072C024271908-
homostachydrine*(S)-HomostachydrineME405368441447C082831750-
hydroxyasparagine**HydroxyasparagineME40536997663C031241149-
trans-4-hydroxyprolinetrans-4-HydroxyprolineME4053705810C011571064-
hypotaurineHypotaurineME405371107812C00519724-
imidazole lactateImidazolelactic acidME405372440129C055682040-
imidazole propionateImidazole propanoateME40537370630-2263-
iminodiacetate (IDA)IminodiacetateME4053748897C19911830-
indoleacetylcarnitine*-ME405375--3114-
indoleacetylglutamineIndoleacetyl glutamineME40537625200879-2185-
indolin-2-oneIndolin-2-oneME405377321710C123122575-
isobutyrylcarnitine (C4)CAR 3:0;2MeME405378168379-2810-
isoleucineIsoleucineME4053796306C004072800-
isovalerylcarnitine (C5)CAR 4:0;3MeME4053806426851-3085-
kynurenineKynurenineME405381161166C003282739-
lamotrigineLamotrigineME4053823878D003543379-
lanthionineLanthionineME40538398504-1730-
leucineLeucineME4053846106C001232864-
leucylglycineLeu-GlyME40538579070-2778-
levetiracetamLevetiracetamME4053865284583D00709,C078411925-
lysineLysineME4053875962C000472850-
malonylcarnitineCAR DC3:0ME40538822833583-2086-
methionineMethionineME4053896137C000732526-
methionine sulfoneMethionine sulfoneME40539069961-1250-
methionine sulfoxideMethionine sulfoxideME405391158980C029891272-
methyl indole-3-acetateIndole-3-methyl acetateME40539274706-3380-
methylsuccinoylcarnitine-ME405393--2589-
N,N,N-trimethyl-5-aminovalerateN,N,N-trimethyl-5-aminovalerateME405394--2186-
N1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-3-carboxamideME405395440810C058431260-
N1-methylinosine1-MethylinosineME40539665095-1430-
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME40539792919-2210-
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME405398440120C037932825-
N-acetyl-1-methylhistidine*N-Acetyl-3-methylhistidineME405399193270-2100-
N-acetyl-3-methylhistidine*N-Acetyl-3-methylhistidineME405400193270-2056-
N-acetylalliinN-AcetylalliinME405401--1348-
N-acetylarginineN-AcetylarginineME40540267427C025622245-
N-acetyl-aspartyl-glutamate (NAAG)N-Acetyl-Asp-GluME4054035255C122701035-
N-acetylcarnosineN-AcetylcarnosineME4054049903482-2141-
N-acetylglucosamine/N-acetylgalactosamineN-AcetylhexosamineME40540524139-715-
N-acetylglucosaminylasparagineAspartylglycosamineME405406123826C045401212-
N-acetylglutamateN-Acetylglutamic acidME40540770914C006241050-
N-acetylglycineN-AcetylglycineME40540810972-826-
N-acetyl-isoputreanine*N-AcetylisoputreanineME405409--2305-
N-acetylneuraminateN-Acetylneuraminic acidME405410439197C00270660-
N-acetylputrescineN-AcetylputrescineME405411122356C027142230-
N-alpha-acetylornithineN-AcetylornithineME405412439232C004372000-
N-carbamoylalanineN-CarbamoylalanineME405413426409-950-
nicotinamideNiacinamideME405414936C001531942-
nicotinamide ribosideNicotinamide ribosideME405415439924C031502040-
N-methylhydroxyproline**N-Methyl-4-hydroxyprolineME405416--1145-
N-methylpipecolateN-methyl pipecolic acidME40541711286529-1932-
N-methylprolineN-Methyl-prolineME405418557-1335-
O-desmethyltramadolO-DesmethyltramadolME405419130829-3045-
O-desmethylvenlafaxineDesvenlafaxineME405420125017D077933253-
ornithineOrnithineME4054216262C000772800-
phenylacetylcarnitine-ME405422101724840-3092-
phenylalaninePhenylalanineME4054236140C000792878-
phenylalanylalaninePhe-AlaME4054245488196-2909-
phenylalanylglycinePhe-GlyME40542598207-2898-
phosphatePhosphoric acidME4054261061C00009576-
choline phosphateCholine phosphateME4054271014C00588700-
phosphoethanolaminePhosphoethanolamineME4054281015C00346700-
picolinatePicolinic acidME4054291018C10164910-
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)CAR DC7:0ME405430--2773-
pipecolatePipecolic acidME405431849C004082200-
prolineProlineME405432145742C001481603-
prolylglycinePro-GlyME4054336426709-2136-
pro-hydroxy-proPro-hydroxyProME40543411673055-2128-
propionylcarnitine (C3)CAR 3:0ME405435107738C030172590-
pyroglutamine*PyroglutamineME405436134508-1900-
pyrralinePyrralineME405437122228-2750-
quinolinateQuinolinic acidME4054381066C03722845-
S-1-pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME4054391196C043221528-
S-allylcysteineS-AllylcysteineME40544098280-2690-
sarcosineSarcosineME4054411088C002131280-
serineSerineME4054425951C000651239-
serotoninSerotoninME4054435202C007802550-
S-methylcysteine sulfoxide2-amino-3-methanesulfinylpropanoic acidME40544482142-900-
S-methylmethionineS-MethylmethionineME405445458C053192555-
spermidineSpermidineME4054461102C003153355-
stachydrineStachydrineME405447115244C101721440-
suberoylcarnitine (C8-DC)CAR DC8:0ME405448--2964-
succinylcarnitine (C4-DC)CAR DC4:0ME40544971464481-2291-
taurineTaurineME4054501123C00245660-
theobromineTheobromineME4054515429C074801600-
thioprolineThioprolineME40545293176-1250-
threonineThreonineME4054536288C001881514-
tiglylcarnitine (C5:1-DC)CAR DC5:1ME40545422833596-2962-
trans-urocanateUrocanic acidME405455736715C007852285-
trazadoneTrazodoneME4054565533C07156,D086263498-
trigonelline (N'-methylnicotinate)TrigonellineME4054575570C010041388-
trimethylamine N-oxideTrimethylamine N-oxideME4054581145C011042100-
tryptophanTryptophanME4054596305C000782986-
tryptophan betaineLenticinME405460442106C092132673-
tyrosineTyrosineME4054616057C000822430-
ureaUreaME4054621176C00086700-
valineValineME4054636287C001832479-
valylglycineVal-GlyME405464136487-2444-
valylleucineVal-LeuME405465352039-3138-


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-(1-enyl-oleoyl)-GPE (P-18:1)*LPE P-18:1 or LPE O-18:2ME405466--1566-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20...PC P-16:0/20:4 or PC O-16:1/20:4ME405467--2154-
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20...PE P-16:0/20:4 or PE O-16:1/20:4ME405468--2270-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)...PC P-16:0/18:2 or PC O-16:1/18:2ME405469--2226-
1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)...PE P-16:0/18:2 or PE O-16:1/18:2ME405470--2351-
1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*PC P-16:0/18:1 or PC O-16:1/18:1ME405471--2443-
1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*PE P-16:0/18:1 or PE O-16:1/18:1ME405472--2600-
1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16...PC P-16:0/16:1 or PC O-16:1/16:1ME405473--2218-
1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)...PC P-16:0/16:0 or PC O-16:1/16:0ME40547411146967-2454-
1-(1-enyl-palmitoyl)-GPC (P-16:0)*LPC P-16:0 or LPC O-16:1ME40547510917802-1547-
1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:...PE P-18:0/20:4 or PE O-18:1/20:4ME4054769547058-2511-
1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*PE P-18:0/18:2 or PE O-18:1/18:2ME405477--2633-
1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)PE P-18:0/18:1 or PE O-18:1/18:1ME405478--2950-
1-(1-enyl-stearoyl)-GPE (P-18:0)*LPE P-18:0 or LPE O-18:1ME405479--1649-
1,2-dilinoleoyl-GPC (18:2/18:2)PC 18:2/18:2ME4054805288075-2006-
1,2-dilinoleoyl-GPE (18:2/18:2)*PE 18:2/18:2ME4054819546812-2083-
1,2-dipalmitoyl-GPC (16:0/16:0)PC 16:0/16:0ME405482452110-2365-
1,2-dipalmitoyl-GPE (16:0/16:0)*PE 16:0/16:0ME405483445468-2498-
1-arachidonoyl-GPC (20:4n6)*LPC 20:4/0:0ME405484-C052081460-
1-arachidonoyl-GPE (20:4n6)*LPE 20:4/0:0ME40548542607465-1470-
1-cerotoyl-GPC (26:0)*LPC 26:0/0:0ME405486--1990-
1-lignoceroyl-GPC (24:0)LPC 24:0/0:0ME405487--1907-
1-linolenoyl-GPC (18:3)*LPC 18:3ME405488--1410-
1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*PC 18:2/20:4ME405489--1969-
1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*PC 18:2/18:3ME405490--1939-
1-linoleoyl-GPC (18:2)LPC 18:2/0:0ME40549111988421C041001465-
1-linoleoyl-GPE (18:2)*LPE 18:2/0:0ME40549252925130-1482-
1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*PC 14:0/20:4ME405493--1914-
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)PC 14:0/16:0ME405494129657-2147-
1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*PE 18:1/20:4ME405495--2200-
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*PC 18:1/22:6ME405496--2011-
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*PC 18:1_18:2ME405497--2165-
1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*PE 18:1/18:2ME4054989546753-2270-
1-oleoyl-GPC (18:1)LPC 18:1/0:0ME40549916081932-1540-
1-oleoyl-GPE (18:1)LPE 18:1/0:0ME4055009547071-1554-
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*PC 16:1_18:3ME405501--1850-
1-palmitoleoyl-2-linoleoyl-GPC (16:1/18:2)*PC 16:1/18:2ME405502--2003-
1-palmitoleoyl-GPC (16:1)*LPC 16:1/0:0ME40550324779461-1450-
1-palmitoyl-2-alpha-linolenoyl-GPC (16:0/18:3n3)*PC 16:0_18:3ME405504--2034-
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)PC 16:0/20:4ME40550510747814-2091-
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*PE 16:0/20:4ME4055069546800-2198-
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*PI 16:0/20:4ME405507--2567-
1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 o...-ME405508--2199-
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)PC 16:0/22:6ME4055096441886-2023-
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*PE 16:0/22:6ME4055109546799-2119-
1-palmitoyl-2-gamma-linolenoyl-GPC (16:0/18:3n6)*PC 16:0_18:3ME405511--2034-
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)PC 16:0/18:2ME4055125287971-2160-
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)PE 16:0/18:2ME4055139546747-2275-
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)PI 16:0/18:2ME405514--2730-
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)PC 16:0/18:1ME4055156436017-2358-
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)PE 16:0/18:1ME4055165283496-2509-
1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*PI 16:0/18:1ME405517--3140-
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*PC 16:0/16:1ME405518--2160-
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)PC 16:0/18:0ME405519--2653-
1-palmitoyl-GPC (16:0)LPC 16:0/0:0ME40552086554-1525-
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)PC 18:0/20:4ME40552116219824-2300-
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)PE 18:0/20:4ME4055225289133-2424-
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)PI 18:0/20:4ME405523--3000-
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)PC 18:0/22:6ME405524--2197-
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*PE 18:0/22:6ME4055259546798-2317-
1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*PC 18:0/18:2ME405526--2380-
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*PE 18:0/18:2ME4055279546749-2522-
1-stearoyl-2-linoleoyl-GPI (18:0/18:2)PI 18:0/18:2ME405528--3185-
1-stearoyl-2-oleoyl-GPC (18:0/18:1)PC 18:0/18:1ME405529--2644-
1-stearoyl-2-oleoyl-GPE (18:0/18:1)PE 18:0/18:1ME405530--2858-
1-stearoyl-2-oleoyl-GPI (18:0/18:1)*PI 18:0/18:1ME405531--3711-
1-stearoyl-2-oleoyl-GPS (18:0/18:1)PS 18:0/18:1ME4055329547087-3000-
1-stearoyl-GPC (18:0)LPC 18:0/0:0ME405533497299-1606-
1-stearoyl-GPE (18:0)LPE 18:0/0:0ME4055349547068-1626-
2-aminooctanoate2-Aminocaprylic acidME40553569522-750-
2-hydroxyibuprofen2-HydroxyibuprofenME40553610443535-807-
2-palmitoleoyl-GPC (16:1)*LPC 0:0/16:1ME405537--1425-
3-hydroxyoleoylcarnitineCAR 18:1(9Z);3OHME405538--1406-
4-cholesten-3-oneCholestenoneME40553991477C005992520-
5-dodecenoylcarnitine (C12:1)CAR 12:1(5)ME405540--1135-
adrenoylcarnitine (C22:4)*CAR 22:4ME405541--1415-
alpha-tocopherolalpha-TocopherolME40554214985C024772522-
arachidonoylcarnitine (C20:4)CAR 20:4ME405543--1353-
arachidonoylcholineArachidonoylcholineME405544--1390-
arachidoylcarnitine (C20)*CAR 20:0ME405545--1512-
behenoyl dihydrosphingomyelin (d18:0/22:0)*SM 18:0;O2/22:0ME405546--3150-
behenoyl sphingomyelin (d18:1/22:0)*SM 18:1;O2/22:0ME405547--3083-
behenoylcarnitine (C22)*CAR 22:0ME405548--1561-
beta-cryptoxanthinCryptoxanthinME4055496384256-2560-
beta-sitosterolSitosterolME405550222284C017533054-
bilirubin (Z,Z)BilirubinME4055515280352C004861840-
bilirubin (E,E)*BilirubinME4055525315454-1045-
bilirubin (E,Z or Z,E)*BilirubinME4055535799469-1265-
campesterolCampesterolME405554173183C017892873-
carboxyibuprofenCarboxyibuprofenME40555510444113-810-
carotene diol (1)Carotene diolME405556--1720-
carotene diol (2)Carotene diolME405557--1904-
carotene diol (3)Carotene diolME405558--1948-
ceramide (d16:1/24:1, d18:1/22:1)*Cer 40:2;O2ME405559--3850-
ceramide (d18:1/14:0, d16:1/16:0)*Cer 36:1;O2ME405560--2477-
ceramide (d18:1/17:0, d17:1/18:0)*Cer 35:1;O2ME405561--3055-
ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)*Cer 38:1;O2ME405562--3920-
ceramide (d18:2/24:1, d18:1/24:2)*Cer 42:3;O2ME405563--3858-
cerotoylcarnitine (C26)*CAR 26:0ME405564--1649-
cholesterolCholesterolME40556511025495C001872707-
cis-4-decenoylcarnitine (C10:1)CAR 10:1ME405566--1057-
decanoylcarnitine (C10)CAR 10:0ME40556710245190-1130-
desmethylcitalopram*N-DesmethylcitalopramME405568162180C16608880-
diacylglycerol (14:0/18:1, 16:0/16:1) [1]*DG 32:1ME405569--3057-
diacylglycerol (14:0/18:1, 16:0/16:1) [2]*DG 32:1ME405570--3183-
diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])*DG 34:3ME405571--2733-
dihomo-linolenoylcarnitine (C20:3n3 or 6)*CAR 20:3ME405572--1392-
dihomo-linolenoyl-cholineDihomo-gamma-linolenoylcholineME405573--1424-
dihomo-linoleoylcarnitine (C20:2)*CAR 20:2ME405574--1436-
docosahexaenoylcarnitine (C22:6)*CAR 22:6ME405575--1349-
docosahexaenoylcholineDocosahexaenoylcholineME405576--1378-
docosapentaenoylcarnitine (C22:5n3)*CAR 22:5ME405577--1387-
eicosenoylcarnitine (C20:1)*CAR 20:1ME405578--1484-
escitalopramEscitalopramME405579146570D07913908-
gamma-tocopherol/beta-tocopherolbeta-tocopherolME405580--2384-
glycosyl ceramide (d18:1/20:0, d16:1/22:0)*HexCer 38:1;O2ME405581--3414-
glycosyl ceramide (d18:1/23:1, d17:1/24:1)*HexCer 41:2;O2ME405582--3667-
glycosyl ceramide (d18:2/24:1, d18:1/24:2)*HexCer 42:3;O2ME405583--3380-
glycosyl-N-(2-hydroxynervonoyl)-sphingosine (d18:1...HexCer 18:1;O2/24:1;OME405584--3839-
glycosyl-N-behenoyl-sphingadienine (d18:2/22:0)*HexCer 18:2;O2/22:0ME405585--3420-
glycosyl-N-nervonoyl-sphingosine (d18:1/24:1)*HexCer 18:1;O2/24:1ME405586--3990-
glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)HexCer 18:1;O2/16:0ME405587--2623-
glycosyl-N-stearoyl-sphingosine (d18:1/18:0)HexCer 18:1;O2/18:0ME405588--3053-
hemeHemeME40558926945C000321124-
hexadecasphingosine (d16:1)*C16 SphingosineME405590--1289-
lactosyl-N-behenoyl-sphingosine (d18:1/22:0)*LacCer 18:1;O2/22:0ME405591--3842-
lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)*LacCer 18:1;O2/24:1ME405592--3778-
lactosyl-N-palmitoyl-sphingosine (d18:1/16:0)LacCer 18:1;O2/16:0ME405593--2527-
laurylcarnitine (C12)CAR 12:0ME40559410427569-1235-
lignoceroyl sphingomyelin (d18:1/24:0)SM 18:1;O2/24:0ME405595--3437-
lignoceroylcarnitine (C24)*CAR 24:0ME405596--1603-
linolenoylcarnitine (C18:3)*CAR 18:3ME405597--1310-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]*DG 18:2_20:4ME405598--2590-
linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]*DG 18:2_20:4ME405599--2650-
linoleoylcarnitine (C18:2)*CAR 18:2ME4056006450015-1430-
linoleoylcholine*alpha-LinoleoylcholineME405601--1388-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]...DG 18:2_22:6ME405602--2450-
linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]...DG 18:2_22:6ME405603--2500-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]*DG 18:2_18:3ME405604--2426-
linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]*DG 18:2_18:3ME405605--2478-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*DG 18:2_18:2ME405606--2720-
linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]*DG 18:2_18:2ME405607--2790-
margaroylcarnitine (C17)*CAR 17:0ME405608--1424-
myristoleoylcarnitine (C14:1)*CAR 14:1ME40560990659872-1316-
myristoyl dihydrosphingomyelin (d18:0/14:0)*SM 18:0;O2/14:0ME405610--2060-
myristoylcarnitine (C14)CAR 14:0ME4056116426854-1350-
myristoyl-linoleoyl-glycerol (14:0/18:2) [1]*DG 14:0_18:2ME405612--2679-
myristoyl-linoleoyl-glycerol (14:0/18:2) [2]*DG 14:0_18:2ME405613--2720-
N-behenoyl-sphingadienine (d18:2/22:0)*Cer 18:2;O2/22:0ME405614--3911-
nervonoylcarnitine (C24:1)*CAR 24:1ME405615--1602-
N-palmitoyl-heptadecasphingosine (d17:1/16:0)*Cer 17:1;O2/16:0ME405616--2645-
N-palmitoyl-sphingadienine (d18:2/16:0)*Cer 18:2;O2/16:0ME405617--2490-
N-palmitoyl-sphinganine (d18:0/16:0)Cer 18:0;O2/16:0ME4056185283572-3090-
N-palmitoyl-sphingosine (d18:1/16:0)Cer 18:1;O2/16:0ME4056195283564-2893-
N-stearoyl-sphingadienine (d18:2/18:0)*Cer 18:2;O2/18:0ME405620--2846-
N-stearoyl-sphinganine (d18:0/18:0)*Cer 18:0;O2/18:0ME4056215283573-3526-
N-stearoyl-sphingosine (d18:1/18:0)*Cer 18:1;O2/18:0ME4056225283565-3392-
octadecanedioylcarnitine (C18-DC)*CAR DC18:0ME405623--1227-
octadecenedioylcarnitine (C18:1-DC)*CAR DC18:1ME405624--1180-
octanoylcarnitine (C8)CAR 8:0ME405625123701C02838950-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]*DG 18:1_20:4ME405626--2907-
oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*DG 18:1_20:4ME405627--2990-
oleoylcarnitine (C18:1)CAR 18:1ME4056286441392-1423-
oleoylcholineOleoylcholineME405629--1449-
oleoyl-linolenoyl-glycerol (18:1/18:3) [2]*DG 18:1_18:3ME405630--2819-
oleoyl-linoleoyl-glycerol (18:1/18:2) [1]DG 18:1_18:2ME405631--3115-
oleoyl-linoleoyl-glycerol (18:1/18:2) [2]DG 18:1_18:2ME405632--3223-
oleoyl-oleoyl-glycerol (18:1/18:1) [1]*DG 18:1_18:1ME405633--3571-
oleoyl-oleoyl-glycerol (18:1/18:1) [2]*DG 18:1_18:1ME405634--3695-
palmitoleoyl-arachidonoyl-glycerol (16:1/20:4) [2]...DG 16:1_20:4ME405635--2528-
palmitoleoylcarnitine (C16:1)*CAR 16:1ME40563671464547-1357-
palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]*DG 16:1_18:2ME405637--2664-
palmitoleoyl-oleoyl-glycerol (16:1/18:1) [1]*DG 16:1_18:1ME4056389543694-3035-
palmitoleoyl-oleoyl-glycerol (16:1/18:1) [2]*DG 16:1_18:1ME405639--3154-
palmitoloelycholine-ME405640--1385-
palmitoyl dihydrosphingomyelin (d18:0/16:0)*SM 18:0;O2/16:0ME4056419939965-2290-
palmitoyl sphingomyelin (d18:1/16:0)SM 18:1;O2/16:0ME4056429939941-2168-
palmitoyl-arachidonoyl-glycerol (16:0/20:4) [1]*DG 16:0_20:4ME405643--2916-
palmitoyl-arachidonoyl-glycerol (16:0/20:4) [2]*DG 16:0_20:4ME405644--3015-
palmitoylcarnitine (C16)CAR 16:0ME405645461C029901425-
palmitoylcholinePalmitoylcholineME405646151731-1482-
palmitoyl-docosahexaenoyl-glycerol (16:0/22:6) [1]...DG 16:0_22:6ME405647--2749-
palmitoyl-linolenoyl-glycerol (16:0/18:3) [2]*DG 16:0_18:3ME405648--2834-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]*DG 16:0_18:2ME4056499543695-3080-
palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*DG 16:0_18:2ME405650--3197-
palmitoyl-oleoyl-glycerol (16:0/18:1) [1]*DG 16:0_18:1ME405651-C138613562-
palmitoyl-oleoyl-glycerol (16:0/18:1) [2]*DG 16:0_18:1ME405652-C138613695-
piperinePiperineME405653638024C038821168-
quinineQuinineME4056542728270-721-
retinalRetinalME405655638015C003761666-
retinol (Vitamin A)RetinolME405656445354C004731636-
sertralineSertralineME40565768617C072461070-
solanidineSolanidineME40565865727C065431010-
sphingadienineSphingadienineME4056596449795-1350-
sphinganineSphinganineME4056603126C008361413-
sphinganine-1-phosphateSphinganine 1-phosphateME405661520-1431-
sphingomyelin (d17:1/14:0, d16:1/15:0)*SM 31:1;O2ME405662--1950-
sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)...SM 33:1;O2ME405663--2082-
sphingomyelin (d17:2/16:0, d18:2/15:0)*SM 33:2;O2ME405664--1837-
sphingomyelin (d18:0/18:0, d19:0/17:0)*SM 36:0;O2ME405665--2362-
sphingomyelin (d18:0/20:0, d16:0/22:0)*SM 38:0;O2ME405666--2600-
sphingomyelin (d18:1/14:0, d16:1/16:0)*SM 32:1;O2ME40566711433862-1998-
sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)SM 35:1;O2ME405668--2312-
sphingomyelin (d18:1/18:1, d18:2/18:0)SM 36:2;O2ME4056696443882-2167-
sphingomyelin (d18:1/19:0, d19:1/18:0)*SM 37:1;O2ME405670--2330-
sphingomyelin (d18:1/20:0, d16:1/22:0)*SM 38:1;O2ME405671--2685-
sphingomyelin (d18:1/20:1, d18:2/20:0)*SM 38:2;O2ME405672--2383-
sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)...SM 18:1;O2/20:2ME405673--2039-
sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)...SM 39:1;O2ME405674--2793-
sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)...SM 40:2;O2ME405675--2666-
sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)...SM 40:3;O2ME405676--2209-
sphingomyelin (d18:1/24:1, d18:2/24:0)*SM 42:2;O2ME405677--3033-
sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0,...SM 43:1;O2ME405678--3500-
sphingomyelin (d18:2/14:0, d18:1/14:1)*SM 32:2;O2ME405679--1860-
sphingomyelin (d18:2/16:0, d18:1/16:1)*SM 34:2;O2ME405680--2002-
sphingomyelin (d18:2/18:1)*SM 18:2;O2/18:1ME405681--1904-
sphingomyelin (d18:2/21:0, d16:2/23:0)*SM 39:2;O2ME405682--2330-
sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)...SM 41:2;O2ME405683--2845-
sphingomyelin (d18:2/23:1)*SM 18:2;O2/23:1ME405684--2315-
sphingomyelin (d18:2/24:1, d18:1/24:2)*SM 42:3;O2ME405685--2635-
sphingomyelin (d18:2/24:2)*SM 18:2;O2/24:2ME405686--2215-
sphingosineSphingosineME4056875353955C003191393-
sphingosine 1-phosphateSphingosine 1-phosphateME4056885283560C061241375-
stearoyl sphingomyelin (d18:1/18:0)SM 18:1;O2/18:0ME4056896453725C005502400-
stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]*DG 18:0_20:4ME405690--3404-
stearoyl-arachidonoyl-glycerol (18:0/20:4) [2]*DG 18:0_20:4ME405691--3522-
stearoylcarnitine (C18)CAR 18:0ME4056926426855-1485-
stearoylcholine*StearoylcholineME405693--1520-
tricosanoyl sphingomyelin (d18:1/23:0)*SM 18:1;O2/23:0ME405694--3200-
venlafaxineVenlafaxineME4056955656C07187848-
ximenoylcarnitine (C26:1)*CAR 26:1ME405696--1607-


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
(12 or 13)-methylmyristate (a15:0 or i15:0)Isopentadecylic acidME405697151014-5499-
(14 or 15)-methylpalmitate (a17:0 or i17:0)Methylpalmitic acidME40569817903417-5695-
(16 or 17)-methylstearate (a19:0 or i19:0)Methyloctadecanoic acidME4056993083779-5993-
1-(1-enyl-palmitoyl)-GPE (P-16:0)*LPE P-16:0 or LPE O-16:1ME405700--6285-
1,2,3-benzenetriol sulfate (2)Pyrogallol sulfateME405701--1709-
1,3,7-trimethylurate1,3,7-Trimethyluric acidME40570279437C163611985-
1,3-dimethylurate1,3-Dimethyluric acidME40570370346-1671.4-
1,5-anhydroglucitol (1,5-AG)1,5-AnhydrosorbitolME40570464960C07326802-
1,7-dimethylurate1,7-Dimethyluric acidME40570591611C163561578.6-
10-heptadecenoate (17:1n7)10Z-Heptadecenoic acidME4057065312435-5555-
10-nonadecenoate (19:1n9)Nonadeca-10Z-enoic acidME4057075312513-5780-
10-undecenoate (11:1n1)10-Hendecenoic acidME40570814891C139105085.8-
12,13-DiHOME12,13-DiHOMEME40570910236635C148295137-
13-HODE + 9-HODEHODEME40571043013-5275-
16a-hydroxy DHEA 3-sulfate3beta,16alpha-Dihydroxyandrostenone sulfateME405711--4240-
16-hydroxypalmitateJuniperic acidME40571210466C182185236.2-
17alpha-hydroxypregnenolone 3-sulfate-ME405713152971-4800-
1-arachidonoyl-GPI (20:4)*LPI 20:4/0:0ME405714--5482-
1-arachidonylglycerol (20:4)MG 20:4ME4057155282281C138576250-
1-carboxyethylisoleucine1-CarboxyethylisoleucineME405716--2628-
1-carboxyethylleucine1-CarboxyethylleucineME405717--2663-
1-carboxyethylphenylalanine1-CarboxyethylphenylalanineME405718--2844-
1-carboxyethylvaline1-CarboxyethylvalineME405719--2008-
1-dihomo-linolenylglycerol (20:3)MG 20:3/0:0/0:0ME405720--6400-
1H-indole-7-acetic acid1H-Indole-7-acetic acidME405721--2862-
1-linoleoylglycerol (18:2)MG 18:2ME4057225283469-6477-
1-linoleoyl-GPG (18:2)*LPG 18:2/0:0ME405723--5516-
1-linoleoyl-GPI (18:2)*LPI 18:2/0:0ME405724--5494-
1-methylhistidine1-MethylhistidineME40572592105C011521227-
1-methylxanthine1-MethylxanthineME40572680220C163581568.8-
1-oleoylglycerol (18:1)MG 18:1/0:0/0:0ME4057275283468-6650-
1-oleoyl-GPI (18:1)*LPI 18:1/0:0ME405728--5599-
1-palmitoleoylglycerol (16:1)*MG 16:1ME405729--6094-
1-palmitoyl-GPE (16:0)LPE 16:0/0:0ME4057309547069-6057.2-
1-palmitoyl-GPG (16:0)*LPG 16:0/0:0ME4057313300276-5570-
1-palmitoyl-GPI (16:0)LPI 16:0/0:0ME405732--5564-
1-stearoyl-GPG (18:0)LPG 18:0/0:0ME405733--5816-
1-stearoyl-GPI (18:0)LPI 18:0/0:0ME405734--5794-
1-stearoyl-GPS (18:0)*LPS 18:0/0:0ME4057359547101-5800-
2,3-dihydroxy-2-methylbutyrate2,3-Dihydroxy-2-methylbutanoic acidME405736301941-787-
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*2,3-Dihydroxy-5-methylthio-4-pentenoic acidME405737--1156-
2,5-dimethylphenol sulfate-ME405738--3474-
21-hydroxypregnenolone disulfate21-HydroxypregnenoloneME405739134595-3935-
2-acetamidophenol sulfate2-Acetamidophenol sulfateME405740181671-2251-
2-aminophenol sulfate2-Aminophenyl sulfateME405741181670-1677-
2'-deoxyuridineDeoxyuridineME40574213712C005261586-
2-hydroxy-3-methylvalerate2-Hydroxy-3-methyl-pentanoic acidME405743164623-1800-
2-hydroxyacetaminophen sulfate*2-Hydroxyacetaminophen sulfateME40574486290013-1674-
2-hydroxyarachidate*2-Hydroxyeicosanoic acidME4057455225199-5990-
2-hydroxybehenate2-Hydroxy behenic acidME405746193484-6384-
2-hydroxydecanoate2-Hydroxycapric acidME40574721488-4840-
2-hydroxyhippurate (salicylurate)Salicyluric acidME40574810253C075882184-
2-hydroxynervonate*Hydroxynervonic acidME4057495312783-6345-
2-hydroxyoctanoate2-Hydroxyoctanoic acidME40575094180-3736.8-
2-hydroxypalmitate2-Hydroxypalmitic acidME40575192836-5511.2-
2-hydroxyphenylacetate2-Hydroxyphenylacetic acidME40575211970C058522164.6-
2-hydroxyphytanate*2-Hydroxyphytanic acidME405753189026-5751-
2-hydroxystearate2-Hydroxystearic acidME40575469417C030455695-
2-methoxyacetaminophen glucuronide*2-Methoxyacetaminophen glucuronideME40575514367271-1633-
2-methoxyacetaminophen sulfate*2-Methoxyacetaminophen sulfateME40575686290014-1949-
2-methoxyresorcinol sulfate2-Methylpyrogallol sulfateME405757--1863-
2-naphthol sulfate2-Naphthyl sulfateME40575874428-3658-
2-oleoylglycerol (18:1)MG 0:0/18:1(9Z)/0:0ME4057595319879-6500-
2'-O-methyluridine2'-O-MethyluridineME405760102212-1831-
2-palmitoyl-GPC (16:0)*LPC 0:0/16:0ME40576115061532-6215-
2-stearoyl-GPE (18:0)*LPE 0:0/18:0ME405762--6350-
3-(3-hydroxyphenyl)propionate3-(3-Hydroxyphenyl)propanoic acidME40576391C114571980-
3-(3-hydroxyphenyl)propionate sulfate3-(3-Sulfooxyphenyl)propanoic acidME405764187488-1294-
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME4057659378C036721379-
3-(methylthio)acetaminophen sulfate*-ME405766--2265-
3-(N-acetyl-L-cystein-S-yl) acetaminophen3-(N-Acetyl-L-cystein-S-yl) acetaminophenME40576783967-2094-
3,4-methyleneheptanoate-ME405768--3807-
3,4-methyleneheptanoylcarnitine-ME405769--4096-
3,7-dimethylurate3,7-Dimethyluric acidME40577083126C163601418.2-
3-acetylphenol sulfate3-Acetylphenol sulfateME405771--2477-
3beta,7alpha-dihydroxy-5-cholestenoate3beta,7alpha-Dihydroxy-5-cholestenoic acidME4057723081084C173355275-
3beta-hydroxy-5-cholestenoateCholestenoic acidME405773165511C173335398-
3b-hydroxy-5-cholenoic acid3beta-Hydroxy-5-cholenoic acidME40577492997-5205-
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-C...3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acidME405775194501-4000-
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMP...3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME405776123979-2800-
3-ethylcatechol sulfate (1)3-Ethylcatechol sulfateME405777--3422-
3-hydroxy-2-ethylpropionate2-Ethyl-hydracrylic acidME405778188979-975-
3-hydroxydecanoate3-Hydroxydecanoic acidME40577926612-4634.7-
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME405780151492-1725-
3-hydroxyhippurate3-Hydroxyhippuric acidME405781450268-1687-
3-hydroxyhippurate sulfate3-Hydroxyhippuric acid sulfateME405782186339-1047-
3-hydroxyindolin-2-one sulfate3-Hydroxyindolin-2-one sulfateME405783--2082-
3-hydroxylaurate3-Hydroxydodecanoic acidME40578494216-5175-
3-hydroxymyristate3-Hydroxytetradecanoic acidME40578516064-5335-
3-hydroxyoctanoate3-Hydroxyoctanoic acidME40578626613-3446-
3-hydroxyoleate*-ME405787--5508-
3-hydroxypyridine sulfate3-Hydroxypyridine sulfateME405788--1595.5-
3-hydroxysebacate3-Hydroxysebacic acidME4057893017884-1282-
3-hydroxystearate3-Hydroxystearic acidME4057905282907-5674-
3-indoxyl sulfateIndoxyl sulfateME40579110258-2222.2-
3-methoxycatechol sulfate (1)3-Methoxycatechol sulfateME405792--2163-
3-methoxycatechol sulfate (2)3-Methoxycatechol sulfateME405793--2200-
3-methoxytyramine sulfate3-Methoxytyramine sulfateME405794--1722-
3-methyl catechol sulfate (1)3-Methylcatechol sulfateME405795--2790-
3-methyl-2-oxobutyrateKetoisovaleric acidME40579649C001411465-
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME40579747C006712064.2-
3-methylhistidine3-MethylhistidineME40579864969C01152906.3-
3-methylxanthine3-MethylxanthineME40579970639C163571700-
3-phenylpropionate (hydrocinnamate)Hydrocinnamic acidME405800107C056292860-
4-acetamidobutanoate4-Acetamidobutanoic acidME40580118189C02946894-
4-acetamidophenylglucuronidep-AcetamidophenylglucuronideME40580283944-1400-
4-acetaminophen sulfateParacetamol sulfateME40580383939C068041792-
4-acetylcatechol sulfate (1)4-Acetylcatechol sulfate ME405804--1774-
4-acetylphenol sulfate4-Acetylphenyl sulfateME4058054684006-2375-
4-allylphenol sulfate4-Allylphenol sulfateME405806--3805-
4-ethylphenylsulfate4-EthylphenolME405807-C136373580-
4-hydroxychlorothalonil4-HydroxychlorothalonilME40580834217-4427-
4-hydroxycoumarin4-HydroxycoumarinME40580954682930C204142470-
4-hydroxyhippurate4-Hydroxyhippuric acidME405810151012-1475-
4-hydroxyphenylacetate4-Hydroxyphenyl acetateME405811127C006421361-
4-hydroxyphenylacetylglutamine4-HydroxyphenylacetylglutamineME405812--1650-
4-hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME405813979C011791690-
4-methoxyphenol sulfate4-Methoxyphenol sulfateME405814--2412-
4-methyl-2-oxopentanoateKetoleucineME40581570C002332170-
4-methylcatechol sulfate4-Methylcatechol 1-sulfateME405816--2665-
4-methylguaiacol sulfate2-Methoxy-4-methylphenol sulfateME405817--2978-
4-methylhexanoylglutamine-ME405818--3390-
4-vinylphenol sulfate4-HydroxystyreneME4058196426766C056273320-
5,6-dihydrothymineDihydrothymineME40582093556C009061637.8-
5,6-dihydrouracilDihydrouracilME405821649C004291120-
5,6-dihydrouridine5,6-DihydrouridineME40582294312-1119-
5alpha-androstan-3alpha,17alpha-diol monosulfate-ME405823--5208-
5alpha-androstan-3alpha,17beta-diol 17-glucuronide-ME405824--4930-
5alpha-androstan-3alpha,17beta-diol disulfate5alpha-Androstan-3alpha,17beta-diol disulfateME405825--4275-
5alpha-androstan-3alpha,17beta-diol monosulfate (1...-ME405826--4925-
5alpha-androstan-3alpha,17beta-diol monosulfate (2...-ME405827--5080-
5alpha-androstan-3beta,17alpha-diol disulfate5alpha-Androstan-3beta,17alpha-diol disulfateME405828--4215-
5alpha-androstan-3beta,17beta-diol disulfate5alpha-Androstane-3beta,17beta-diol disulfateME405829242332C125253880-
5alpha-androstan-3beta,17beta-diol monosulfate (2)-ME405830--4685-
5alpha-pregnan-3beta,20alpha-diol disulfate5alpha-Pregnan-3beta,20alpha-diol disulfateME405831--3962-
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)-ME405832--5060-
5alpha-pregnan-3beta,20beta-diol monosulfate (1)-ME405833--5180-
5alpha-pregnan-diol disulfate-ME4058345127902-4310-
5-dodecenoate (12:1n7)5-Dodecenoic acidME4058355312378-5224-
5-hydroxyhexanoate5-Hydroxycaproic acidME405836170748-1267-
5-hydroxyindole sulfate-ME405837--1928-
5-methyluridine (ribothymidine)RibothymidineME405838445408-1778.1-
5-oxoprolinePyroglutamic acidME4058397405C01879738.5-
6-bromotryptophan6-BromotryptophanME405840--3565-
6-hydroxyindole sulfate6-Hydroxyindole sulfateME405841--2498-
6-oxopiperidine-2-carboxylate6-oxopiperidine-2-carboxylic acidME4058423014237-965-
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)7alpha-Hydroxy-3-oxo-4-cholestenoic acidME4058433081085C173375288.1-
7-methylurate7-Methyluric acidME40584469160C163551138-
9,10-DiHOME9,10-DiHOMEME4058459966640C148285180-
9-hydroxystearate9-Hydroxy stearic acidME4058469570127-5384-
acisogaAcisogaME405847129397-2297-
aconitate [cis or trans]cis-Aconitic acidME405848--580-
adrenate (22:4n6)Adrenic acidME4058495497181C165275678-
alpha-CEHC sulfatealpha-CEHC sulfateME405850--3090-
alpha-hydroxyisocaproate2-Hydroxyisocaproic acidME40585183697C032641840-
andro steroid monosulfate C19H28O6S (1)*Dehydroepiandrosterone sulfateME405852-C045553871-
androstenediol (3alpha, 17alpha) monosulfate (2)-ME405853--4712-
androstenediol (3alpha, 17alpha) monosulfate (3)-ME405854--5180-
androstenediol (3beta,17beta) disulfate (1)4-Androsten-3beta,17beta-diol disulfateME40585587120982C042953740-
androstenediol (3beta,17beta) disulfate (2)4-Androsten-3beta,17beta-diol disulfateME40585687120982C042954065-
androstenediol (3beta,17beta) monosulfate (1)-ME40585713847309-4535-
androstenediol (3beta,17beta) monosulfate (2)-ME405858--4500-
androsterone glucuronideAndrosterone 3-glucuronideME405859114833C111354953-
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME405860159663-5022-
arachidate (20:0)Arachidic acidME40586110467C064256240-
arachidonate (20:4n6)Arachidonic acidME405862444899C002195535-
behenate (22:0)*Behenic acidME4058638215C082816745-
benzoateBenzoic acidME405864243C001801750-
beta-citrylglutamateBeta-Citryl-glutamic acidME40586572715786C20775530-
beta-hydroxyisovalerate3-Hydroxyisovaleric acidME40586669362-1027-
biliverdinBiliverdinME4058675353439C005004695.6-
caprate (10:0)Capric acidME4058682969C015715090.7-
caproate (6:0)Caproic acidME4058698892C015852713.7-
caprylate (8:0)Caprylic acidME405870379C064234362-
catechol sulfateCatechol sulfateME4058713083879-1906-
C-glycosyltryptophanC-GlycosyltryptophanME40587210981970-1777-
chenodeoxycholateChenodeoxycholic acidME40587310133C025285264-
cholateCholic acidME405874221493C006955165-
cholic acid glucuronideCholic acid glucuronideME405875--4512-
cinnamoylglycineCinnamoylglycineME405876709625-3127-
citalopram propionate*Citalopram propionic acidME40587710403174C166104400-
citrateCitric acidME405878311C00158582-
corticosteroneCorticosteroneME4058795753C021405040-
cortisolCortisolME4058805754C007354710-
cortisoneCortisoneME405881222786C007624575-
dehydroisoandrosterone sulfate (DHEA-S)Dehydroepiandrosterone sulfateME40588212594C045554745-
delta-CEHC*delta-CEHCME40588311536125-3422-
deoxycholateDeoxycholic acidME405884222528C044835294-
desmethylnaproxenO-DesmethylnaproxenME40588513393711-3045-
desmethylnaproxen sulfateDesmethylnaproxen sulfateME405886184679-2250-
dihomo-linoleate (20:2n6)11Z,14Z-Eicosadienoic acidME4058876439848C165255730-
dihomo-linolenate (20:3n3 or n6)Dihomo-gamma-linolenic acidME4058885280581C032425596-
docosadienoate (22:2n6)13Z,16Z-Docosadienoic acidME4058895282807C165336034-
docosadioate (C22-DC)Docosanedioic acidME405890244872C196255291.8-
docosahexaenoate (DHA; 22:6n3)DHAME405891445580C064295525-
docosapentaenoate (n3 DPA; 22:5n3)DPAME4058926441454C165135571-
docosapentaenoate (n6 DPA; 22:5n6)Docosapentaenoic acid (22n-6)ME4058936441454C165135624.5-
docosatrienoate (22:3n3)13,16,19-Docosatrienoic acidME4058945312556C165345823-
docosatrienoate (22:3n6)*10Z,13Z,16Z-Docosatrienoic acidME405895--5850-
dodecadienoate (12:2)*Dodecadienoic acidME405896--5146-
dodecanedioate (C12-DC)Dodecanedioic acidME40589712736C026782990-
dopamine 3-O-sulfateDopamine 3-O-sulfateME405898122136C136901556.2-
EDTAEdetic acidME4058996049C00284643-
eicosanodioate (C20-DC)Eicosanedioic acidME40590075502-5200.9-
eicosapentaenoate (EPA; 20:5n3)EPAME405901446284C064285450-
eicosenoate (20:1)cis-Gondoic acidME4059025282768C165265950-
epiandrosterone sulfateEpiandrosteroneME4059039929317-4855-
erucate (22:1n9)cis-Erucic acidME4059045281116C083166355.6-
etiocholanolone glucuronideAndrosterone 3-glucuronideME405905270605-4915-
eugenol sulfateEugenol sulfateME405906180632-3782-
flavin adenine dinucleotide (FAD)FADME405907643975C000162425-
gamma-CEHCgamma-CEHCME405908133098-3843-
gamma-CEHC glucuronide*gamma-CEHC glucuronideME405909--2500-
glucuronide of C10H18O2 (7)*-ME405910--3790-
glucuronide of piperine metabolite C17H21NO3 (3)*-ME405911--3951-
glucuronide of piperine metabolite C17H21NO3 (4)*-ME405912--3992-
glucuronide of piperine metabolite C17H21NO3 (5)*-ME405913--4039-
glycerolGlycerolME405914753C00116758-
glycine conjugate of C10H12O2*-ME405915--4005-
glycine conjugate of C10H14O2 (1)*-ME405916--4335-
glyco-beta-muricholate**Gly-betaMCAME405917--4762-
glycochenodeoxycholateGlycochenodeoxycholic acidME40591812544C054665236.1-
glycochenodeoxycholate glucuronide (1)Glycochenodeoxycholic acid 3-glucuronideME405919--4806-
glycochenodeoxycholate sulfate-ME405920--4820-
glycocholateGlycocholic acidME40592110140C019215163-
glycocholenate sulfate*Glycocholenate sulfateME405922--4750-
glycodeoxycholateGlycodeoxycholic acidME4059233035026C054645281-
glycodeoxycholate sulfateGlycodeoxycholate sulfateME405924--4875-
glycohyocholateGlycohyocholic acidME405925--5020-
glycolithocholate sulfate*Sulfoglycolithocholic acidME40592672222C113015011-
glycoursodeoxycholateGlycoursodeoxycholic acidME40592712310288-5033-
guaiacol sulfateGuaiacol sulfateME40592822473-2344-
hexadecadienoate (16:2n6)7Z,10Z-Hexadecadienoic acidME405929--5398-
hexadecanedioate (C16-DC)Hexadecanedioic acidME40593010459C196154615-
hexadecenedioate (C16:1-DC)*-ME405931--4380-
hexanoylglutamineHexanoylglutamineME405932--2780-
hexanoylglycineHexanoylglycineME40593399463-2900-
hippurateHippuric acidME405934464C015862106.9-
homovanillate (HVA)Homovanillic acidME4059351738C055821649-
hydrochlorothiazideHydrochlorothiazideME4059363639C070412046-
hydroquinone sulfateQuinol sulfateME405937161220C005301395-
hydroxybupropionHydroxybupropionME405938446-5084-
hydroxy-CMPF*-ME405939--1516-
hyocholateHyocholic acidME40594092805C176495046-
hypoxanthineHypoxanthineME405941790C002621291.2-
ibuprofenIbuprofenME4059423672D001264925-
ibuprofen acyl glucuronide-ME405943163959-4976-
indole-3-carboxylateIndole-3-carboxylic acidME40594469867C198371710-
indoleacetateIndoleacetic acidME405945802C009542200-
indolelactateIndolelactic acidME40594692904C020432286-
indolepropionate3-Indolepropionic acidME4059473744-2795-
inosineInosineME4059486021C002941602.1-
isobutyrylglycineIsobutyrylglycineME40594910855600-1420-
isoleucylglycineIle-GlyME405950342532-1992-
isoursodeoxycholateIsoursodeoxycholic acidME405951127601C176624809-
isovalerate (i5:0)Isovaleric acidME40595210430C082621564-
isovalerylglycineIsovalerylglycineME405953546304-1950-
kynurenateKynurenic acidME4059543845C017172224-
laurate (12:0)Lauric acidME4059553893C026795300-
linoleate (18:2n6)Linoleic acidME4059565280450C015955535-
linolenate [alpha or gamma; (18:3n3 or 6)]Octadecatrienoic acidME4059575280934C064265450-
lithocholate sulfate (1)Lithocholic acid sulfateME405958--4811-
lithocholic acid sulfate (2)Lithocholic acid sulfateME405959--5028-
malateMalic acidME405960525C00149615.6-
maltotrioseMaltotrioseME405961439586C01835812-
margarate (17:0)Margaric acidME40596210465-5731-
methyl glucopyranoside (alpha + beta)Methyl glucoseME405963--1070-
methyl-4-hydroxybenzoate sulfateMethyl-4-hydroxybenzoate sulfateME405964--2873-
myristate (14:0)Myristic acidME40596511005C064245440-
myristoleate (14:1n5)Myristoleic acidME4059665281119C083225346.9-
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME40596769698C058421668-
N2,N5-diacetylornithineN2,N5-DiacetylornithineME40596810398396-1367-
N4-acetylcytidineN4-AcetylcytidineME405969107461-2040-
N6-acetyllysineN6-AcetyllysineME40597092832C027271059-
N6-carbamoylthreonyladenosineN6-Carbamoyl-L-threonyladenosineME405971161466-2164-
N6-succinyladenosineSuccinyladenosineME405972165243-940-
N-acetyl-2-aminooctanoate*N-Acetyl-2-aminooctanoic acidME40597395555-3943-
N-acetylaspartate (NAA)N-Acetylaspartic acidME40597465065C01042620.5-
N-acetyl-beta-alanineN-Acetyl-beta-alanineME40597576406C01073773-
N-acetylcitrullineN-AcetylcitrullineME405976656979C15532940-
N-acetylhistidineN-AcetylhistidineME40597775619C02997900-
N-acetylisoleucineN-AcetylisoleucineME4059782802421-2325-
N-acetylkynurenine (2)N-AcetylkynurenineME405979--2378-
N-acetylleucineN-AcetylleucineME40598070912C027102400-
N-acetylmethionineN-AcetylmethionineME405981448580C027121787-
N-acetylphenylalanineN-AcetylphenylalanineME40598274839C035192597-
N-acetyltaurineN-AcetyltaurineME405983159864-800-
N-acetyltryptophanN-Acetyl-tryptophanME405984700653C031372630-
N-acetyltyrosineN-AcetyltyrosineME40598568310-1680-
N-acetylvalineN-AcetylvalineME40598666789-1704-
naproxenNaproxenME405987156391C015174155-
N-delta-acetylornithineN(5)-Acetyl-ornithineME4059889920500-858-
nervonate (24:1n9)*Nervonic acidME4059895281120C083236804-
N-formylmethionineN-FormylmethionineME405990439750C031451543.8-
nisinate (24:6n3)THAME40599111792612-5657-
N-oleoylserineNA-Ser 18:1(9Z)ME405992--5600-
N-oleoyltaurineN-Oleoyl taurineME4059936437033-5610-
nonadecanoate (19:0)Nonadecylic acidME40599412591C165356068-
N-palmitoylglycineN-Palmitoyl glycineME405995151008-5580-
N-palmitoyltaurineN-Palmitoyl taurineME405996--5560-
N-stearoyltaurineN-Stearoyl taurineME405997168274-5782-
o-cresol sulfateo-Cresol sulfateME40599811615528-2796-
octadecadienedioate (C18:2-DC)*Octadecanedioic acidME405999--4676-
octadecanedioate (C18-DC)Octadecanedioic acidME40600070095-5043-
octadecenedioate (C18:1-DC)*Octadecenedioic acidME406001--4875-
oleate/vaccenate (18:1)Oleic acidME406002--5655-
oleoyl ethanolamideOleoyl-EAME4060035283454-6450-
O-sulfo-L-tyrosineSulfotyrosineME406004514186-990-
oxalate (ethanedioate)Oxalic acidME406005971C00209603-
palmitate (16:0)Palmitic acidME406006985C002495618-
palmitoleate (16:1n7)Palmitoleic acidME406007445638C083625475-
palmitoyl ethanolamidePalmitoyl-EAME4060084671C165126300-
pantothenatePantothenic acidME4060096613C008641498.7-
paraxanthineParaxanthineME4060104687C137472279-
p-cresol glucuronide*P-Cresol glucuronideME406011154035-2420-
p-cresol sulfatep-Cresol sulfateME4060124615423-2890-
pentadecanoate (15:0)Pentadecylic acidME40601313849C165375521-
perfluorooctanoate (PFOA)*Perfluorooctanoic acidME4060149554-5130-
phenol sulfatePhenyl hydrogen sulfateME40601574426C021802156-
phenylacetatePhenyl acetateME406016999C070862150-
phenylacetylglutamateN-Phenylacetylglutamic acidME40601711579826-1630-
phenylacetylglutaminealpha-N-PhenylacetylglutamineME40601892258C041482330-
phenyllactate (PLA)Phenyllactic acidME4060193848C056072208-
phenylpyruvatePhenylpyruvic acidME406020997C001662515-
phytanatePhytanic acidME40602126840C016075908-
pregnanediol-3-glucuronidePregnanediol-3-glucuronideME406022123796-5145-
pregnenediol disulfate (C21H34O8S2)*-ME406023--3868-
pregnenediol sulfate (C21H34O5S)*Pregnenolone sulfateME406024--5000-
pregnenolone sulfatePregnenolone sulfateME406025105074-5100-
pristanatePristanic acidME406026123929-5773-
propionylglycinePropionylglycineME40602798681-960-
propyl 4-hydroxybenzoate sulfatePropylparaben sulfateME406028--3971-
pseudouridinePseudouridineME40602915047C020671100-
pyridoxate4-Pyridoxic acidME4060306723C008472185-
saccharinSaccharinME4060315143D010852000-
S-adenosylhomocysteine (SAH)S-AdenosylhomocysteineME406032439155C000211832.4-
salicyluric glucuronide*Salicyluric glucuronideME406033--1463-
sebacate (C10-DC)Sebacic acidME4060345192C082771788-
S-methylcysteineMethylcysteineME40603524417-880-
stearate (18:0)Stearic acidME4060365281C015305872-
stearidonate (18:4n3)Stearidonic acidME4060375312508C163005395-
sulfate of piperine metabolite C16H19NO3 (2)*-ME406038--4112-
sulfate of piperine metabolite C16H19NO3 (3)*-ME406039--4200-
sulfate of piperine metabolite C18H21NO3 (1)*-ME406040--4481-
sulfate of piperine metabolite C18H21NO3 (3)*-ME406041--4630-
sulfate*SulfateME4060421118C00059616-
tartronate (hydroxymalonate)Hydroxypropanedioic acidME40604345C02287610-
tauro-beta-muricholateTauro-beta-muricholic acidME406044168408-4774-
taurochenodeoxycholateTaurochenodeoxycholic acidME406045387316C054655250-
taurocholateTaurocholic acidME4060466675C051225150-
taurocholenate sulfate*Taurocholenate sulfateME406047--4750-
taurodeoxycholateTaurodeoxycholic acidME4060482733768C054635257.4-
taurolithocholate 3-sulfateTaurolithocholic acid sulfateME406049440071C036425027-
testosterone sulfateTestosterone sulfateME406050119207-4600-
tetradecanedioate (C14-DC)Tetradecanedioic acidME40605113185-4000-
tetrahydrocortisol sulfate (1)-ME406052--4276-
theophyllineTheophyllineME4060532153C071302356.9-
thymol sulfate-ME406054-C099084410-
thyroxineThyroxineME4060555819C018294808-
tyramine O-sulfateTyramine-O-sulfateME406056153005-1565-
umbelliferone sulfateUmbelliferone sulfateME406057129659-2440-
uracilUracilME4060581174C001061086-
urateUric acidME4060591175C00366757.1-
uridineUridineME4060606029C002991457.6-
ursodeoxycholateUrsodeoxycholic acidME40606131401C078805055-
vanillactateVanillactic acidME406062160637-1625-
vanillylmandelate (VMA)Vanillylmandelic acidME4060631245C05584941-
xanthosineXanthosineME40606464959C017621075-
xanthurenateXanthurenic acidME4060655699C024701476-


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-stearoyl-2-oleoyl-GPG (18:0/18:1)PG 18:0/18:1ME406066--717-
2,3-dihydroxyisovalerate2,3-Dihydroxyisovaleric acidME406067677C040391050-
2-hydroxybutyrate/2-hydroxyisobutyrate2-Hydroxybutyric acid/2-Hydroxyisobutyric acidME406068--1258-
2-keto-3-deoxy-gluconate2-Dehydro-3-deoxy-D-gluconic acidME406069161227C002041900-
3-hydroxy-3-methylglutarate3-Hydroxymethylglutaric acidME4060701662C037612850-
3-hydroxyadipate*3-Hydroxy-adipic acidME406071151913-3131-
3-hydroxybutyrate (BHBA)3-Hydroxybutyric acidME406072441C010891444-
3-hydroxyisobutyrate3-Hydroxyisobutyric acidME40607387C060011619-
3-methylglutaconate3E-Methylglutaconic acidME4060741551553-2700-
4-hydroxy-2-oxoglutaric acid4-Hydroxy-2-oxoglutaric acidME406075599C011273073-
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME40607688299C163661710-
5-acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME406077108214C163651424-
acesulfameAcesulfameME40607836573-756-
allantoinAllantoinME406079204C023501672-
allo-threonineAllothreonineME40608099289C055192511.1-
alpha-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME40608199823-1052-
alpha-ketobutyrate3-Methyl pyruvic acidME40608258C00109940-
alpha-ketoglutaramate*2-Keto-glutaramic acidME406083--1916-
alpha-ketoglutarate2-Oxoglutaric acidME40608451C000262700-
arabinoseArabinoseME40608566308C002161804.5-
arabitol/xylitolArabitolME4060866912C019041932.4-
arabonate/xylonateArabinonic acid/Xylonic acidME406087--2700-
azelate (C9-DC)Azelaic acidME4060882266C082612520-
chiro-inositol1D-chiro-InositolME406089-C198913191.2-
dihydrocaffeate sulfate (2)Dihydrocaffeic acid 3-sulfateME406090--1328-
dihydroorotate4,5-Dihydroorotic acidME406091648C003371910-
erythritolErythritolME406092222285C005031491-
erythronate*Erythronic acidME4060932781043-2186-
ethylmalonateEthylmalonic acidME40609411756-2785-
fructoseFructoseME4060955984C000952065-
fumarateFumaric acidME406096444972C001223084-
galactonateGalactonic acidME406097128869C008803085-
gentisateGentisic acidME4060983469C00628905-
gluconateGluconic acidME40609910690C002572922-
glucoseGlucoseME40610079025C000312342-
glucuronateGlucuronic acidME406101444791C001913233.3-
glutarate (C5-DC)Glutaric acidME406102743C004892900-
glycerateGlyceric acidME406103752C002582070.4-
guanidinoacetateGuanidoacetic acidME406104763C005812884-
gulonate*Gulonic acidME4061059794176C002572750-
heptenedioate (C7:1-DC)*Heptenedioic acidME406106--2816-
hydantoin-5-propionateHydantoin-5-propionic acidME406107782C055652080-
isocitric lactoneIsocitric acid lactoneME40610898259-2970-
lactateLactic acidME406109612C001861468.8-
maleateMaleic acidME406110444266C013842640-
mannitol/sorbitolSorbitolME4061115780C007942320-
mannoseMannoseME40611218950C001592200-
methylmalonate (MMA)Methylmalonic acidME406113487C021703078.4-
methylsuccinateMethylsuccinic acidME40611410349-2800-
myo-inositolMyo-inositolME406115892C001373506.3-
N-acetylalanineN-AcetylalanineME40611688064C028471564.8-
N-acetylglutamineN-AcetylglutamineME406117182230C027162140-
N-acetylserineN-AcetylserineME40611865249-2000-
N-acetylthreonineN-AcetylthreonineME406119152204-1700-
N-formylanthranilic acidFormylanthranilic acidME406120101399C05653900-
orotateOrotic acidME406121967C002951638.1-
orotidineOrotidineME40612292751-2250-
perfluorooctanesulfonate (PFOS)Perfluorooctanesulfonic acidME40612374483C18142662-
phosphoenolpyruvate (PEP)Phosphoenolpyruvic acidME4061241005C000744212-
pyruvatePyruvic acidME4061251060C000221083-
quinateQuinic acidME4061266508C002962432.9-
ribitolRibitolME4061276912C004741789.6-
ribonateRibonic acidME4061285460677C016852425-
ribulonate/xylulonate*-ME406129--2350-
salicylateSalicylic acidME406130338C00805802-
succinateSuccinic acidME4061311110C000423149-
succinimideSuccinimideME40613211439C072732155-
sucroseSucroseME4061335988C000893092-
threonateThreonic acidME406134151152C016202384-
xanthineXanthineME4061351188C003852023-
xyloseXyloseME406136135191C001811727-


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