Metabolomics Workbench : NIH Data Repository : Analyze Studies

Analysis: Reversed phase POSITIVE ION MODE

Metabolite Name	RefMet Name/Standardized Name*	WorkBench Metabolite_ID	PubChem Compound_ID	Kegg Id	Retention time/index	m/z ratio
10-hydroxy-2-decenoic Acid	-	ME808468	-	-	-	-
20-COOH-leukotriene E4	20-Carboxyleukotriene E4	ME808502	-	-	-	-
2,6-nonadien-1-ol	-	ME808504	-	-	-	-
2-amino-1-phenylethanol	2-Hydroxyphenethylamine	ME808546	-	-	-	-
3,4-dihydroxydecanoylcarnitine	-	ME808508	-	-	-	-
3-hydroxy-DL-kynurenine	Hydroxykynurenine	ME808469	-	-	-	-
4-hydroxy-3-methoxyphenylethanol	-	ME808513	-	-	-	-
5'-deoxy-5'-(methylthio)adenosine	5'-Methylthioadenosine	ME808525	-	-	-	-
9(R)-hydroxydec-2(E)-enoic acid	-	ME808466	-	-	-	-
acetylhistamine	N-Acetylhistamine	ME808477	-	-	-	-
acetyl-L-carnitine	CAR 2:0	ME808543	-	-	-	-
acetylputrescine	N-Acetylputrescine	ME808472	-	-	-	-
adenosine	Adenosine	ME808480	-	-	-	-
alpinetin methyl ether	-	ME808481	-	-	-	-
beta-nicotinamide adenine dinucleotide	NAD	ME808483	-	-	-	-
caffeine 13C3	Caffeine	ME808485	-	-	-	-
carbamoylpyrrolidine-2-carboxylic acid	-	ME808462	-	-	-	-
carnitine	Carnitine	ME808518	-	-	-	-
cinnamaldehyde	Cinnamaldehyde	ME808474	-	-	-	-
cuminyl alcohol	Cuminyl alcohol	ME808486	-	-	-	-
delta-octanolactone	-	ME808479	-	-	-	-
dopamine	Dopamine	ME808487	-	-	-	-
dopamine quinone	Dopamine quinone	ME808500	-	-	-	-
D-phenylalanine-d5	D-Phenylalanine	ME808488	-	-	-	-
E-3-(4-hydroxy-3-methoxyphenyl)-prop-2-en-1-ol	-	ME808484	-	-	-	-
E-9-oxodec-2-enoic acid	-	ME808467	-	-	-	-
estragole	-	ME808478	-	-	-	-
ethylcarboxamidoadenosine	-	ME808510	-	-	-	-
ferulic acid-d3	trans-Ferulic acid	ME808489	-	-	-	-
fructoselysine	Fructosyllysine	ME808490	-	-	-	-
galactosamine	Galactosamine	ME808491	-	-	-	-
gamma-aminobutyric acid	gamma-Aminobutyric acid	ME808492	-	-	-	-
gamma-glutamylglutamine	gamma-Glutamylglutamine	ME808493	-	-	-	-
gamma-glutamylphenylalanine	gamma-Glutamylphenylalanine	ME808494	-	-	-	-
gamma-glutamyltyrosine	gamma-Glutamyltyrosine	ME808495	-	-	-	-
glutamic acid	Glutamic acid	ME808496	-	-	-	-
glutamine	Glutamine	ME808497	-	-	-	-
glutathione (oxidized)	Glutathione	ME808498	-	-	-	-
glycerophosphocholine	sn-Glycero-3-phosphocholine	ME808470	-	-	-	-
guanine	Guanine	ME808499	-	-	-	-
hydroxycaprylic acid	Hydroxycaprylic acid	ME808475	-	-	-	-
hydroxyprolyl-valine	-	ME808503	-	-	-	-
hypoxanthine	Hypoxanthine	ME808514	-	-	-	-
indole	Indole	ME808515	-	-	-	-
isophorone	Isophorone	ME808516	-	-	-	-
isoscoparin 2''-(6-(E)-ferulylglucoside)	-	ME808507	-	-	-	-
kynurenine	Kynurenine	ME808517	-	-	-	-
L-2-amino-5-hydroxypentanoic acid	L-2-Amino-5-hydroxypentanoic acid	ME808505	-	-	-	-
L-arginine monohydrochloride	Arginine	ME808482	-	-	-	-
lysine	Lysine	ME808520	-	-	-	-
maltose	Maltose	ME808521	-	-	-	-
mannitol	Mannitol	ME808522	-	-	-	-
methionine	Methionine	ME808523	-	-	-	-
methionine-methyl-d3	-	ME808524	-	-	-	-
methylguanosine	Methylguanosine	ME808463	-	-	-	-
methylindole	Methylindole	ME808473	-	-	-	-
methyl-L-histidine	N-Methylhistidine	ME808464	-	-	-	-
methyl oleate	Methyl oleate	ME808527	-	-	-	-
methylpiperidine-2-carboxylic acid	-	ME808461	-	-	-	-
methyltyrosinate	Methyl tyrosinate	ME808526	-	-	-	-
N2-methylguanosine	2-Methylguanosine	ME808530	-	-	-	-
N6-methyl-lysine	N(6)-Methyllysine	ME808532	-	-	-	-
N6,N6-dimethyllysine	N(6),N(6)-Dimethyl-lysine	ME808531	-	-	-	-
N-acetyl-5-hydroxytryptamine	N-Acetylserotonin	ME808535	-	-	-	-
N-acetyl-D-mannosamine	N-Acetyl-mannosamine	ME808534	-	-	-	-
N-acetyl-glutamic acid	N-Acetylglutamic acid	ME808533	-	-	-	-
N-fructosyl isoleucine	-	ME808536	-	-	-	-
N-fructosyl phenylalanine	-	ME808537	-	-	-	-
N-fructosyl tyrosine	-	ME808538	-	-	-	-
nicotinamide	Niacinamide	ME808539	-	-	-	-
N-methyl-L-glutamic acid	N-Methyl-glutamic acid	ME808540	-	-	-	-
N,N-dimethylguanosine	N2,N2-Dimethylguanosine	ME808529	-	-	-	-
N,N,N-trimethyllysine	N-6-Trimethyllysine	ME808528	-	-	-	-
N-omega-acetylhistamine	N-Acetylglutamine	ME808541	-	-	-	-
norvaline	Norvaline	ME808542	-	-	-	-
octanoylcarnitine	CAR 8:0	ME808544	-	-	-	-
octenoic acid	Octenoic acid	ME808506	-	-	-	-
octopamine	Octopamine	ME808548	-	-	-	-
phenacylamine	-	ME808476	-	-	-	-
phenylacetic acid	Phenylacetic acid	ME808545	-	-	-	-
phenylglycine	Phenylglycine	ME808465	-	-	-	-
phosphorylcholine	Choline phosphate	ME808547	-	-	-	-
planteose	-	ME808512	-	-	-	-
p-menthen-1,2-diol	-	ME808511	-	-	-	-
proline	Proline	ME808549	-	-	-	-
proline, 1-acetyl-4-hydroxy-, cis-	-	ME808509	-	-	-	-
PS(18:0/18:2)	PS 18:0/18:2	ME808501	-	-	-	-
pyroglutamic acid	Pyroglutamic acid	ME808550	-	-	-	-
saccharopine	Saccharopine	ME808471	-	-	-	-
S-adenosyl-methionine	S-Adenosylmethionine	ME808551	-	-	-	-
serotonin	Serotonin	ME808552	-	-	-	-
sorbose	Sorbose	ME808553	-	-	-	-
spermidine	Spermidine	ME808554	-	-	-	-
tert-leucine	-	ME808519	-	-	-	-
threonine	Threonine	ME808555	-	-	-	-
thymine	Thymine	ME808556	-	-	-	-
thymol	Thymol	ME808557	-	-	-	-
trans-4-hydroxy-L-proline	trans-4-Hydroxyproline	ME808558	-	-	-	-
tryptophan	Tryptophan	ME808559	-	-	-	-
xanthommatin	Xanthommatin	ME808560	-	-	-	-

Analysis: Reversed phase NEGATIVE ION MODE

Metabolite Name	RefMet Name/Standardized Name*	WorkBench Metabolite_ID	PubChem Compound_ID	Kegg Id	Retention time/index	m/z ratio
10-hydroxydecanoic acid	10-Hydroxydecanoic acid	ME808575	-	-	-	-
12-hydroxydodecanoic acid	12-Hydroxy lauric acid	ME808674	-	-	-	-
1,4-cyclohexanedicarboxylic acid	-	ME808561	-	-	-	-
1-heneicosanoyl-glycero-3-phosphoserine	-	ME808645	-	-	-	-
1-stearoylglycerophosphoserine	LPS 18:0	ME808639	-	-	-	-
2',5'-dideoxyadenosine	2',5'-Dideoxyadenosine	ME808646	-	-	-	-
2-aminoadipic acid	alpha-Aminoadipic acid	ME808650	-	-	-	-
2-cinnamoyl-1-galloyl-beta-D-glucopyranose	-	ME808633	-	-	-	-
2'-deoxyguanosine monohydrate	Deoxyguanosine	ME808599	-	-	-	-
2-ethylsuberic acid	-	ME808637	-	-	-	-
2-hydroxy-3-methylpentanoic acid	2-Hydroxy-3-methyl-pentanoic acid	ME808562	-	-	-	-
2-hydroxyoctanoic acid	2-Hydroxyoctanoic acid	ME808563	-	-	-	-
2-hydroxyquinoline	2-Hydroxyquinoline	ME808564	-	-	-	-
2'-o-Methyluridine	2'-O-Methyluridine	ME808565	-	-	-	-
3,4-dihydroxymandelic acid	3,4-Dihydroxymandelic acid	ME808566	-	-	-	-
3,4-dihydroxyphenyl ethanol	-	ME808583	-	-	-	-
3-hydroxy-1-(4-hydroxyphenyl)propan-1-one	-	ME808567	-	-	-	-
3-hydroxy-2-oxoindole	-	ME808643	-	-	-	-
3-hydroxybenzoic acid	3-Hydroxybenzoic acid	ME808568	-	-	-	-
3-hydroxycinnamic acid	trans-m-Coumaric acid	ME808569	-	-	-	-
3-hydroxykynurenine	Hydroxykynurenine	ME808570	-	-	-	-
3-hydroxysebacic acid	3-Hydroxysebacic acid	ME808571	-	-	-	-
3-methylcatechol	-	ME808572	-	-	-	-
3-oxododecanoic acid	3-Oxododecanoic acid	ME808621	-	-	-	-
4-Hydroxy-3-methoxycinnamic acid	trans-Ferulic acid	ME808603	-	-	-	-
4-hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one	-	ME808635	-	-	-	-
4-hydroxyacetophenone	-	ME808584	-	-	-	-
4-hydroxybenzaldehyde	4-Hydroxybenzaldehyde	ME808573	-	-	-	-
4-hydroxybenzoic acid	4-Hydroxybenzoic acid	ME808574	-	-	-	-
4-hydroxybenzoyl glucose	-	ME808651	-	-	-	-
4-O-alpha-D-galactopyranuronosyl-D-galacturonic ac...	-	ME808634	-	-	-	-
5-hydroxyindoleacetic acid	5-Hydroxyindoleacetic acid	ME808577	-	-	-	-
7-methylinosine	-	ME808620	-	-	-	-
acetyl-L-tyrosine	-	ME808578	-	-	-	-
adenine hydrochloride hydrate	Adenine	ME808585	-	-	-	-
adenosine 5'-monophosphate disodium salt	AMP	ME808586	-	-	-	-
allantoin	Allantoin	ME808587	-	-	-	-
alpha-N-acetyl-glutamate	-	ME808588	-	-	-	-
beta-glycerophosphate disodium salt hydrate	sn-Glycero-2-phosphate	ME808591	-	-	-	-
biopterin	Biopterin	ME808576	-	-	-	-
biotin	Biotin	ME808593	-	-	-	-
caffeic acid	Caffeic acid	ME808594	-	-	-	-
cis-4-hydroxycyclohexylacetic acid	cis-4-Hydroxycyclohexylacetic acid	ME808618	-	-	-	-
cis-aconitic acid; LC-tDDA; CE10	-	ME808595	-	-	-	-
citric acid	Citric acid	ME808596	-	-	-	-
decanedioic acid	Sebacic acid	ME808598	-	-	-	-
D-glucosamine-6-phosphate	Glucosamine 6-phosphate	ME808647	-	-	-	-
D-glucuronic acid sodium salt monohydrate	Glucuronic acid	ME808609	-	-	-	-
DL-isocitric acid trisodium salt hydrate	-	ME808657	-	-	-	-
D-ornithine monohydrochloride	D-Ornithine	ME808600	-	-	-	-
D-phenylalanine-d5	D-Phenylalanine	ME808601	-	-	-	-
ETHANOLAMINE PHOSPHATE	Phosphoethanolamine	ME808602	-	-	-	-
ferulic acid-d3	trans-Ferulic acid	ME808604	-	-	-	-
gamma-glu-leu	gamma-Glutamylleucine	ME808581	-	-	-	-
gamma-glutamylleucine	gamma-Glutamylleucine	ME808605	-	-	-	-
gamma-glutamylmethionine	gamma-Glutamylmethionine	ME808606	-	-	-	-
gamma-glutamyltryptophan	gamma-Glutamyltryptophan	ME808628	-	-	-	-
gluconolactone	Gluconolactone	ME808608	-	-	-	-
gluose	UDP-glucose	ME808613	-	-	-	-
glutaric acid	Glutaric acid	ME808610	-	-	-	-
glutathione	Glutathione	ME808616	-	-	-	-
glycerophosphoglycerol	sn-Glycero-3-phosphoglycerol	ME808642	-	-	-	-
glycerylphosphorylethanolamine	sn-Glycero-3-phosphoethanolamine	ME808615	-	-	-	-
glycyl-phenylalanine	Gly-Phe	ME808625	-	-	-	-
guanosine	Guanosine	ME808612	-	-	-	-
HMDB0242754	-	ME808644	-	-	-	-
homogentisic acid	Homogentisic acid	ME808653	-	-	-	-
homovanillic acid	Homovanillic acid	ME808654	-	-	-	-
indole-3-acetic-acid-O-glucuronide	-	ME808638	-	-	-	-
indole-3-carboxaldehyde	1H-Indole-3-carboxaldehyde	ME808655	-	-	-	-
inosine	Inosine	ME808656	-	-	-	-
isoleucine	Isoleucine	ME808658	-	-	-	-
isoxanthopterin	Isoxanthopterin	ME808659	-	-	-	-
kynurenic acid; LC-tDDA; CE20	-	ME808660	-	-	-	-
L-asparagine	Asparagine	ME808589	-	-	-	-
L-aspartic acid	Aspartic acid	ME808590	-	-	-	-
L-beta-aspartyl-L-leucine	-	ME808622	-	-	-	-
L-citrulline	Citrulline	ME808597	-	-	-	-
L-cystine	Cystine	ME808617	-	-	-	-
L-glutathione reduced	Glutathione	ME808611	-	-	-	-
L-histidine	Histidine	ME808614	-	-	-	-
linolenic acid	Octadecatrienoic acid	ME808661	-	-	-	-
L-methionine sulfone	Methionine sulfone	ME808662	-	-	-	-
L-tyrosine	Tyrosine	ME808690	-	-	-	-
lubiprostone	Lubiprostone	ME808624	-	-	-	-
methionine-methyl-D3	-	ME808663	-	-	-	-
methioninesulfoxide	Methionine sulfoxide	ME808664	-	-	-	-
methyl p-hydroxybenzoate	Methylparaben	ME808652	-	-	-	-
N-(1-deoxy-1-fructosyl)tryptophan	N-(1-Deoxy-1-fructosyl)tryptophan	ME808630	-	-	-	-
N1-methylguanosine; LC-tDDA; CE30	-	ME808665	-	-	-	-
N2,N2-dimethylguanosine	N2,N2-Dimethylguanosine	ME808666	-	-	-	-
N6-acetyl-lysine; LC-tDDA; CE20	-	ME808667	-	-	-	-
N-acetyl-DL-glutamic acid	N-Acetylglutamic acid	ME808669	-	-	-	-
N-acetyldopamine	N-Acetyldopamine	ME808636	-	-	-	-
N-acetyl-histamine; LC-tDDA; CE20	-	ME808670	-	-	-	-
N-acetyl-L-aspartic acid	N-Acetylaspartic acid	ME808668	-	-	-	-
N-acetyl-L-lysine	N(2)-Acetyllysine	ME808672	-	-	-	-
NAD	NAD	ME808671	-	-	-	-
N-desmethyl topotecan	-	ME808648	-	-	-	-
nepetariaside	-	ME808632	-	-	-	-
nicotinamide adenine dinucleotide hydrate	NADP	ME808592	-	-	-	-
N-methyl-L-glutamic acid	N-Methyl-glutamic acid	ME808673	-	-	-	-
orotic acid monohydrate	Orotic acid	ME808675	-	-	-	-
pantothenic acid	Pantothenic acid	ME808677	-	-	-	-
p-coumaraldehyde	(E)-3-(4-Hydroxyphenyl)-2-propenal	ME808678	-	-	-	-
p-coumaryl alcohol	4-Coumaryl alcohol	ME808679	-	-	-	-
PE 18:0_22:6;4O	-	ME808680	-	-	-	-
PE(18:1(9Z)/0:0)	LPE 18:1	ME808582	-	-	-	-
pelargonidin 3-rhamnoside 5-glucoside	-	ME808631	-	-	-	-
phenylalanine	Phenylalanine	ME808681	-	-	-	-
phenylalanylisoleucine	Phe-Ile	ME808626	-	-	-	-
phenylpropionylglycine	Phenylpropionylglycine	ME808619	-	-	-	-
pipecolic acid	Pipecolic acid	ME808682	-	-	-	-
PS(15:0/22:0)	PS 15:0/22:0	ME808640	-	-	-	-
PS(24:1(15Z)/15:0)	PS 24:1(15Z)/15:0*	ME808641	-	-	-	-
pyridoxamine dihydrochloride	Pyridoxamine	ME808683	-	-	-	-
(R)-(+)-2-pyrrolidone-5-carboxylic acid	-	ME808676	-	-	-	-
salicylic Acid	Salicylic acid	ME808684	-	-	-	-
SM(d19:0/18:1(12Z)-2OH(9,10))	SM 19:0;O2/18:1(12Z)*	ME808649	-	-	-	-
sodium gluconate	-	ME808607	-	-	-	-
suberic acid	Suberic acid	ME808685	-	-	-	-
talaromycin A	-	ME808629	-	-	-	-
taurine	Taurine	ME808686	-	-	-	-
tetradecanedioic acid	Tetradecanedioic acid	ME808579	-	-	-	-
thymidine	Thymidine	ME808687	-	-	-	-
thymidine-5'-monophosphate	TMP	ME808688	-	-	-	-
trans-cinnamic acid	trans-Cinnamic acid	ME808689	-	-	-	-
traumatic acid	Traumatic acid	ME808580	-	-	-	-
tyrosylhydroxyproline	-	ME808627	-	-	-	-
ureidopropionate	Ureidopropionic acid	ME808692	-	-	-	-
uric acid	Uric acid	ME808691	-	-	-	-
uridine	Uridine	ME808693	-	-	-	-
uridine 2',3'-cyclic phosphate	2',3' cyclic UMP	ME808623	-	-	-	-
uridine 5'-diphospho-N-acetylglucosamine sodium sa...	UDP-N-acetylglucosamine	ME808694	-	-	-	-
uridine 5'-monophosphate	UMP	ME808695	-	-	-	-
xanthine	Xanthine	ME808696	-	-	-	-
xanthosine dihydrate	-	ME808697	-	-	-	-
xanthurenic acid	Xanthurenic acid	ME808698	-	-	-	-

Analysis: Reversed phase POSITIVE ION MODE

Metabolite Name	RefMet Name/Standardized Name*	WorkBench Metabolite_ID	PubChem Compound_ID	Kegg Id	Retention time/index	m/z ratio
10-Hydroxy-2-Decenoic Acid	-	ME808784	-	-	-	-
13,14-dihydro-19-hydroxyPGE1	-	ME808714	-	-	-	-
13,14-dihydro-PGE1	13,14-Dihydro-PGE1	ME808715	-	-	-	-
2,3-dinor-8-iso-PGF2a	2,3-Dinor-8-iso-PGF2alpha	ME808703	-	-	-	-
(2-acetyloxy-3-hydroxypropyl) -octadecenoate	-	ME808699	-	-	-	-
4-hydroxy-3-methoxyphenylethanol	-	ME808786	-	-	-	-
9-hydroxydec-2-enoic acid	-	ME808785	-	-	-	-
arachidyl carnitine	CAR 20:0	ME808718	-	-	-	-
b-sitosterol	Sitosterol	ME808810	-	-	-	-
campesterol	Campesterol	ME808719	-	-	-	-
ceramide 1	-	ME808724	-	-	-	-
cer(d18:0/18:1)	Cer 18:0;O2/18:1	ME808720	-	-	-	-
cer(d18:0/22:1)	Cer 18:0;O2/22:1	ME808721	-	-	-	-
cer(d18:0/24:0)	Cer 18:0;O2/24:0	ME808722	-	-	-	-
cer(d18:1/16:0)	Cer 18:1;O2/16:0	ME808723	-	-	-	-
cholesterol	Cholesterol	ME808725	-	-	-	-
cinnamaldehyde	Cinnamaldehyde	ME808726	-	-	-	-
CL(16:0/17:0/i-18:0/a-21:0)	-	ME808727	-	-	-	-
CL(i-13:0/a-25:0/18:2/i-18:0)	-	ME808728	-	-	-	-
coenzyme Q9	Coenzyme Q9	ME808729	-	-	-	-
cucurbic acid	Cucurbic acid	ME808730	-	-	-	-
cuminyl alcohol	Cuminyl alcohol	ME808731	-	-	-	-
dehydro TXB2	Dehydro-TXB2	ME808711	-	-	-	-
desmesterol	Desmosterol	ME808732	-	-	-	-
DG(14:0/16:1/0:0)	DG 14:0/16:1/0:0*	ME808733	-	-	-	-
DG(18:0/18:2/0:0)	DG 18:0/18:2/0:0*	ME808734	-	-	-	-
DG(18:1/16:0/0:0)	DG 18:1/16:0/0:0*	ME808735	-	-	-	-
Dicoumaroyl Spermidine	-	ME808736	-	-	-	-
dihydro-15-keto prostaglandin D1	-	ME808713	-	-	-	-
dihydrojasmone	Dihydrojasmone	ME808737	-	-	-	-
dihydro prostaglandin F1alpha	-	ME808712	-	-	-	-
dihydrotachysterol	-	ME808738	-	-	-	-
dodecadienoic acid	Dodecadienoic acid	ME808739	-	-	-	-
dodecadienoic acid_iso	-	ME808740	-	-	-	-
dodecenoylcarnitine	CAR 12:1	ME808741	-	-	-	-
dotriacontenoic acid	Dotriacontenoic acid	ME808710	-	-	-	-
hydroxybenzoic acid	Hydroxybenzoic acid	ME808707	-	-	-	-
hydroxydecenoic acid	Hydroxydecenoic acid	ME808701	-	-	-	-
hydroxylauroylcarnitine	-	ME808704	-	-	-	-
hydroxynonanal	-	ME808708	-	-	-	-
hydroxyoxotetradecenoic acid	-	ME808700	-	-	-	-
hydroxyprostaglandin E2	-	ME808716	-	-	-	-
ISTD_Cholesterol-d7_700041	-	ME808742	-	-	-	-
ISTD_Lyso PC (18:1-d7)_791643	-	ME808743	-	-	-	-
ISTD_MG (18:1-d7)_791646	-	ME808744	-	-	-	-
ISTD_PC (15:0-18:1-d7)_791637	-	ME808745	-	-	-	-
ISTD_SM (18:1-d9)_791649	-	ME808746	-	-	-	-
ISTD_TG (15:0-18:1-d7-15:0)_791648	-	ME808747	-	-	-	-
LPC 16:0	LPC 16:0	ME808748	-	-	-	-
LPC 18:1	LPC 18:1	ME808749	-	-	-	-
LPC 18:1_iso	-	ME808750	-	-	-	-
LPE 18:1	LPE 18:1	ME808751	-	-	-	-
lysoPC(0:0/18:0)	LPC 0:0/18:0	ME808752	-	-	-	-
lysoPC(O-18:0/0:0)	-	ME808753	-	-	-	-
lysoPE(0:0/18:3)	LPE 0:0/18:3*	ME808754	-	-	-	-
methyl oleate	Methyl oleate	ME808783	-	-	-	-
noradrenaline	Xi-Norepinephrine	ME808755	-	-	-	-
nordehydrolanosterol	-	ME808717	-	-	-	-
octenoic acid	Octenoic acid	ME808705	-	-	-	-
orsellinic acid, ethyl ester	-	ME808756	-	-	-	-
PA(22:6/22:2)	PA 22:6/22:2*	ME808757	-	-	-	-
PA(24:1/22:2)	PA 24:1/22:2*	ME808758	-	-	-	-
palmitoylcanitine	-	ME808759	-	-	-	-
PC(14:0/14:0)	PC 14:0/14:0	ME808760	-	-	-	-
PC(16:0/18:3)	PC 16:0/18:3	ME808761	-	-	-	-
PC(16:1/0:0)	LPC 16:1/0:0	ME808762	-	-	-	-
PC(16:1/16:1)	PC 16:1/16:1	ME808763	-	-	-	-
PC(24:0/18:2)	PC 24:0/18:2*	ME808764	-	-	-	-
PC(P-16:0/18:1-2OH)	-	ME808765	-	-	-	-
PC(P-16:0/20:3-OH)	PC P-16:0/20:3;O	ME808766	-	-	-	-
PC(P-18:1/18:3-OH)	PC P-18:1/18:3;O	ME808767	-	-	-	-
PE(16:0/0:0)	LPE 16:0/0:0	ME808768	-	-	-	-
PE(16:0/16:1)	PE 16:0/16:1	ME808769	-	-	-	-
PE(16:0/18:1)	PE 16:0/18:1	ME808770	-	-	-	-
PE(18:0/0:0)	LPE 18:0/0:0	ME808771	-	-	-	-
PE(18:1/0:0)	LPE 18:1/0:0	ME808772	-	-	-	-
PE(18:1/18:0)	PE 18:1/18:0*	ME808773	-	-	-	-
PE(18:2/18:4)	PE 18:2/18:4*	ME808774	-	-	-	-
PE(18:3/22:5)	PE 18:3/22:5*	ME808775	-	-	-	-
PE(20:1/20:0)	PE 20:1/20:0*	ME808776	-	-	-	-
PE(22:2/22:0)	PE 22:2/22:0*	ME808777	-	-	-	-
PE(O-16:0/18:1)	PE O-16:0/18:1	ME808778	-	-	-	-
PE(P-16:0/16:0)	PE P-16:0/16:0	ME808779	-	-	-	-
PE(P-16:0/20:0)	PE P-16:0/20:0	ME808780	-	-	-	-
PE(P-18:0/16:0)	PE P-18:0/16:0	ME808781	-	-	-	-
PGG2	PGG2	ME808782	-	-	-	-
phenylbutyric acid	Phenylbutyric acid	ME808706	-	-	-	-
PI(18:0/18:3)	PI 18:0/18:3	ME808787	-	-	-	-
propylphenol	Propylphenol	ME808709	-	-	-	-
prostaglandin E-2	PGE2	ME808788	-	-	-	-
sebacic acid	Sebacic acid	ME808789	-	-	-	-
SM(d14:0/20:0)	SM 14:0;O2/20:0	ME808790	-	-	-	-
SM(d15:1(4E)/16:0)	SM 15:1;O2(4E)/16:0*	ME808791	-	-	-	-
SM(d16:1/22:0)	SM 16:1;O2/22:0	ME808792	-	-	-	-
SM(d18:0/16:1)	SM 18:0;O2/16:1	ME808793	-	-	-	-
sphingomyelin	SM 18:1;O2/18:0	ME808794	-	-	-	-
TG(12:0/14:1/18:1)	TG 12:0/14:1/18:1*	ME808795	-	-	-	-
TG(12:0/18:1/16:1)	TG 12:0/18:1/16:1	ME808796	-	-	-	-
TG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/18:4)	TG 14:0/20:5(5Z,8Z,11Z,14Z,17Z)/18:4*	ME808797	-	-	-	-
TG(16:0/16:1/18:1)	TG 16:0/16:1/18:1	ME808799	-	-	-	-
TG(16:0/16:1/O-18:0)	-	ME808798	-	-	-	-
TG(16:0/18:1/18:3)	TG 16:0/18:1/18:3	ME808800	-	-	-	-
TG(16:1/18:2/O-18:0)	-	ME808801	-	-	-	-
TG(18:0/18:2/20:4)	TG 18:0/18:2/20:4*	ME808802	-	-	-	-
TG(18:0/O-18:0/18:2)	-	ME808803	-	-	-	-
TG(18:1/18:1/20:1)	TG 18:1/18:1/20:1	ME808805	-	-	-	-
TG(18:1/22:1/O-18:0)	-	ME808804	-	-	-	-
TG(20:0/18:2/O-18:0)	-	ME808806	-	-	-	-
TG(24:0/24:1/18:1)	TG 24:0/24:1/18:1*	ME808807	-	-	-	-
trans-cinnamate	trans-Cinnamic acid	ME808808	-	-	-	-
trihydroxyoctadecenoic acid	Trihydroxyoctadecenoic acid	ME808702	-	-	-	-
tyrosine	Tyrosine	ME808809	-	-	-	-

Analysis: Reversed phase NEGATIVE ION MODE

Metabolite Name	RefMet Name/Standardized Name*	WorkBench Metabolite_ID	PubChem Compound_ID	Kegg Id	Retention time/index	m/z ratio
20-hydroxy-PGE2	20-Hydroxy-PGE2	ME808839	-	-	-	-
behenic acid	Behenic acid	ME808840	-	-	-	-
cer(d18:0/18:1-2OH)	-	ME808841	-	-	-	-
CL(16:1/18:1/18:1/16:1)	CL 16:1/18:1/18:1/16:1*	ME808844	-	-	-	-
CL(16:1/18:1/18:2/18:2)	CL 16:1/18:1/18:2/18:2*	ME808843	-	-	-	-
CL(18:1/16:1/18:1/18:1)	CL 18:1/16:1/18:1/18:1*	ME808845	-	-	-	-
CL(18:1/18:1/18:1/18:1)	CL 18:1/18:1/18:1/18:1	ME808846	-	-	-	-
CL(18:3/18:3/18:3/18:3)	CL 18:3/18:3/18:3/18:3*	ME808847	-	-	-	-
decanedioic acid	Sebacic acid	ME808848	-	-	-	-
decenedioic acid	Decenedioic acid	ME808842	-	-	-	-
DG(i-20:0/0:0/LTE4)	-	ME808849	-	-	-	-
DG(i-22:0/LTE4/0:0)	-	ME808850	-	-	-	-
dihydro PGF-1a	-	ME808835	-	-	-	-
dihydroxybenzaldehyde	-	ME808819	-	-	-	-
dihydroxymandelic acid	Dihydroxymandelic acid	ME808820	-	-	-	-
dihydroxyphenyl ethanol	-	ME808821	-	-	-	-
dimethyl-4-hydroxycoumarin	-	ME808830	-	-	-	-
dinor-11b-PGF2alpha	-	ME808814	-	-	-	-
dinor-TXB2	Dinor-TXB2	ME808815	-	-	-	-
dodecanedioic acid	Dodecanedioic acid	ME808851	-	-	-	-
E-9-oxodec-2-enoic acid	-	ME808909	-	-	-	-
ethyl 4-aminobenzoic acid	Benzocaine	ME808852	-	-	-	-
ethyl vanillin	-	ME808853	-	-	-	-
FAHFA 36:1	FAHFA 36:1;O	ME808854	-	-	-	-
ferulic acid	trans-Ferulic acid	ME808855	-	-	-	-
GPSer(18:0/18:3)	PS 18:0/18:3	ME808856	-	-	-	-
heneicosanoyl-glycerophosphoserine	-	ME808813	-	-	-	-
homovanillic acid	Homovanillic acid	ME808857	-	-	-	-
hydroxybenzaldehyde	Hydroxybenzaldehyde	ME808829	-	-	-	-
hydroxy capric acid	Hydroxycapric acid	ME808831	-	-	-	-
hydroxycinnamic acid	cis-p-Coumaric acid	ME808822	-	-	-	-
hydroxydecanoic acid	Hydroxydecanoic acid	ME808832	-	-	-	-
hydroxydecanoic acid_iso	-	ME808833	-	-	-	-
hydroxydodecanoic acid	Hydroxydodecanoic acid	ME808834	-	-	-	-
hydroxyhexadecanedioic acid	-	ME808956	-	-	-	-
hydroxyjasmonic acid	Hydroxyjasmonic acid	ME808811	-	-	-	-
hydroxyoctanoic acid	Hydroxyoctanoic acid	ME808816	-	-	-	-
hydroxy-PGE2	Hydroxy-PGE2	ME808837	-	-	-	-
hydroxy-PGF1a	-	ME808836	-	-	-	-
hydroxyphenylacetic acid glucuronide	-	ME808817	-	-	-	-
hydroxyphenylacetic acid glucuronide_iso	-	ME808818	-	-	-	-
hydroxyprostaglandin E1	-	ME808838	-	-	-	-
hydroxytetradecanedioic acid	Hydroxytetradecanedioic acid	ME808823	-	-	-	-
hydroxyundecenoylcarnitine	-	ME808812	-	-	-	-
ISTD_PE (15:0-18:1-d7)_791638	-	ME808858	-	-	-	-
ISTD_PG (15:0-18:1-d7)_791640	-	ME808859	-	-	-	-
linolenic acid	Octadecatrienoic acid	ME808911	-	-	-	-
LPE 16:0	LPE 16:0	ME808860	-	-	-	-
LPE 18:0	LPE 18:0	ME808861	-	-	-	-
LPE 18:3	LPE 18:3	ME808862	-	-	-	-
methylcatechol	Methylcatechol	ME808824	-	-	-	-
methyl p-hydroxybenzoate	Methylparaben	ME808910	-	-	-	-
N-Acetyldopamine	N-Acetyldopamine	ME808863	-	-	-	-
N-omega-Acetylhistamine	N-Acetylglutamine	ME808864	-	-	-	-
nonanoate	Pelargonic acid	ME808865	-	-	-	-
omega-hydroxydodecanoic acid	12-Hydroxy lauric acid	ME808866	-	-	-	-
oxododecanoic acid	Oxododecanoic acid	ME808825	-	-	-	-
oxododecanoic acid_iso	-	ME808826	-	-	-	-
oxotetradecanoic acid	Oxotetradecanoic acid	ME808827	-	-	-	-
oxotetradecanoic acid_iso	-	ME808828	-	-	-	-
PA(a-25:0/22:6-OH)	-	ME808867	-	-	-	-
p-coumaraldehyde	(E)-3-(4-Hydroxyphenyl)-2-propenal	ME808870	-	-	-	-
p-coumaryl alcohol	4-Coumaryl alcohol	ME808871	-	-	-	-
PC(PGJ2/14:1)	-	ME808868	-	-	-	-
PC(PGJ2/P-16:0)	-	ME808869	-	-	-	-
PE(18:0/18:1-2OH)	-	ME808888	-	-	-	-
PE 18:0_18:3	PE 18:0_18:3	ME808872	-	-	-	-
PE 18:1_18:3	PE 18:1_18:3	ME808873	-	-	-	-
PE(18:1-2OH/16:0)	-	ME808889	-	-	-	-
PE(18:1-2OH/22:0)	-	ME808890	-	-	-	-
PE(18:1-2OH/24:0)	-	ME808891	-	-	-	-
PE 18:3_18:3	PE 18:3/18:3	ME808874	-	-	-	-
PE(20:0/PGD1)	-	ME808892	-	-	-	-
PE(20:0/PGF1alpha)	-	ME808893	-	-	-	-
PE(20:1/18:1-2OH)	-	ME808894	-	-	-	-
PE(20:2/20:3-2OH)	-	ME808895	-	-	-	-
PE(20:4-2OH/22:0)	-	ME808896	-	-	-	-
PE 32:1	PE 32:1	ME808875	-	-	-	-
PE 34:1	PE 34:1	ME808876	-	-	-	-
PE 34:2	PE 34:2	ME808877	-	-	-	-
PE 34:3	PE 34:3	ME808878	-	-	-	-
PE 36:2	PE 36:2	ME808879	-	-	-	-
PE-Cer 14:1;2O/20:0	EPC 14:1;O2/20:0	ME808905	-	-	-	-
PE O-16:0_18:3	PE O-16:0/18:3	ME808880	-	-	-	-
PE O-16:1_18:1	PE O-16:1/18:1	ME808881	-	-	-	-
PE O-18:0_18:1	PE O-18:0/18:1	ME808882	-	-	-	-
PE O-18:0_18:3	PE O-18:0/18:3	ME808883	-	-	-	-
PE O-18:4_18:3	PE O-18:4/18:3*	ME808884	-	-	-	-
PE O-20:0_18:1	PE O-20:0/18:1	ME808885	-	-	-	-
PE O-20:0_18:3	PE O-20:0/18:3	ME808886	-	-	-	-
PE O-20:3_18:3	PE O-20:3/18:3*	ME808887	-	-	-	-
PE(P-16:0/PGF1alpha)	-	ME808897	-	-	-	-
PE(P-18:0/18:3)	PE P-18:0/18:3	ME808898	-	-	-	-
PE(P-18:1/PGF1alpha)	-	ME808899	-	-	-	-
PE(PGE1/20:2)	-	ME808900	-	-	-	-
PE(PGE1/22:0)	-	ME808901	-	-	-	-
PE(PGE1/P-16:0)	-	ME808902	-	-	-	-
PE(PGF1alpha/DiMe)	-	ME808903	-	-	-	-
PE(TXB2/P-18:0)	-	ME808904	-	-	-	-
PG(18:1-O/18:0)	-	ME808907	-	-	-	-
PG(18:2/18:0)	PG 18:2/18:0	ME808908	-	-	-	-
PG 32:1	PG 32:1	ME808906	-	-	-	-
PI 16:0_16:1	PI 16:0_16:1	ME808912	-	-	-	-
PI 16:0_18:1	PI 16:0_18:1	ME808913	-	-	-	-
PI 16:0_18:3	PI 16:0_18:3	ME808914	-	-	-	-
PI 16:1_18:1	PI 16:1_18:1	ME808915	-	-	-	-
PI 18:0_18:1	PI 18:0_18:1	ME808916	-	-	-	-
PI 18:0_18:3	PI 18:0_18:3	ME808917	-	-	-	-
PI 18:1_18:1	PI 18:1/18:1	ME808918	-	-	-	-
PI 18:1_18:3	PI 18:1_18:3	ME808919	-	-	-	-
PI 18:3_18:3	PI 18:3/18:3	ME808920	-	-	-	-
PI(6 keto-PGF1alpha/18:1)	-	ME808921	-	-	-	-
PI(TXB2/20:1)	-	ME808922	-	-	-	-
PI(TXB2/20:3)	-	ME808923	-	-	-	-
PI(TXB2/20:4)	-	ME808924	-	-	-	-
prostaglandin F2a	PGF2alpha	ME808925	-	-	-	-
PS(15:0/22:0)	PS 15:0/22:0	ME808927	-	-	-	-
PS(15:0/24:0)	PS 15:0/24:0*	ME808928	-	-	-	-
PS(16:0/18:0)	PS 16:0/18:0	ME808929	-	-	-	-
PS(18:1/16:0)	PS 18:1/16:0*	ME808931	-	-	-	-
PS(18:1/18:0)	PS 18:1/18:0*	ME808930	-	-	-	-
PS 18:1_18:3	PS 18:1_18:3	ME808926	-	-	-	-
PS(18:1-2OH/20:0)	-	ME808932	-	-	-	-
PS(18:1-2OH/22:0)	-	ME808933	-	-	-	-
PS(18:1-2OH/22:1)	-	ME808934	-	-	-	-
PS(20:0/18:0)	PS 20:0/18:0*	ME808935	-	-	-	-
PS(20:0/24:0)	PS 20:0/24:0*	ME808936	-	-	-	-
PS(24:1/15:0)	PS 24:1/15:0*	ME808937	-	-	-	-
PS(PGD1/22:2)	-	ME808938	-	-	-	-
PS(PGE2/20:0)	-	ME808939	-	-	-	-
PS(PGF1alpha/18:0)	-	ME808940	-	-	-	-
PS(PGF1alpha/18:1)	-	ME808941	-	-	-	-
PS(PGF1alpha/22:0)	-	ME808942	-	-	-	-
salicylic acid beta-D-glucoside	-	ME808943	-	-	-	-
salsalate	-	ME808944	-	-	-	-
SM(d19:0/18:1-2OH)	-	ME808945	-	-	-	-
SM(d19:1/18:1-2OH)	-	ME808946	-	-	-	-
suberic acid	Suberic acid	ME808947	-	-	-	-
tetradecanedioic acid	Tetradecanedioic acid	ME808948	-	-	-	-
thromboxane B2	TXB2	ME808949	-	-	-	-
trans-p-hydroxycinnamic acid	-	ME808950	-	-	-	-
traumatic Acid	Traumatic acid	ME808951	-	-	-	-
tryptophan	Tryptophan	ME808952	-	-	-	-
TXB3	TXB3	ME808953	-	-	-	-
urate	Uric acid	ME808954	-	-	-	-
vanillic acid	Vanillic acid	ME808955	-	-	-	-