metabolite_name	SUPER.PATHWAY	SUB.PATHWAY	PLATFORM	RI	MASS	PUBCHEM	CAS	KEGG	HMDB
(14 or 15)-methylpalmitate (a17:0 or i17:0)	Lipid	Fatty Acid, Branched	LC/MS Neg	5695	269.2487	NA	NA	NA	NA
(16 or 17)-methylstearate (a19:0 or i19:0)	Lipid	Fatty Acid, Branched	LC/MS Neg	5993	297.2799	3083779	2724-59-6	NA	HMDB37397
(2 or 3)-decenoate (10:1n7 or n8)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	4990	169.1234	NA	NA	NA	NA
(2,4 or 2,5)-dimethylphenol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	3474	201.0227	NA	NA	NA	NA
1,2,3-benzenetriol sulfate (2)	Xenobiotics	Chemical	LC/MS Neg	1709	204.9812	NA	NA	NA	NA
1,3,7-trimethylurate	Xenobiotics	Xanthine Metabolism	LC/MS Neg	1985	209.068	79437	5415-44-1	C16361	HMDB02123
1,3-dimethylurate	Xenobiotics	Xanthine Metabolism	LC/MS Neg	1671.4	195.0524	70346	944-73-0	NA	HMDB01857
1,5-anhydroglucitol (1,5-AG)	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	LC/MS Neg	802	163.0612	64960	154-58-5	C07326	HMDB02712
1,7-dimethylurate	Xenobiotics	Xanthine Metabolism	LC/MS Neg	1578.6	195.0524	91611	33868-03-0	C16356	HMDB11103
1-arachidonoyl-GPI* (20:4)*	Lipid	Lysophospholipid	LC/MS Neg	5482	619.2889	NA	NA	NA	HMDB61690
1-arachidonylglycerol (20:4)	Lipid	Monoacylglycerol	LC/MS Neg	6250	303.2329	5282281	35474-99-8	C13857	HMDB11549
1-carboxyethylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	2628	202.1085	NA	NA	NA	NA
1-carboxyethylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	2663	202.1085	NA	NA	NA	NA
1-carboxyethylphenylalanine	Amino Acid	Phenylalanine Metabolism	LC/MS Neg	2844	236.0928	NA	NA	NA	NA
1-carboxyethyltyrosine	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1846	252.0877	NA	NA	NA	NA
1-carboxyethylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	2008	188.0928	NA	NA	NA	NA
1-hydroxy-2-naphthalenecarboxylate	Xenobiotics	Drug - Other	LC/MS Neg	3930	187.0401	6844	86-48-6	C03203	NA
1-linoleoyl-GPE (18:2)*	Lipid	Lysophospholipid	LC/MS Neg	5900	476.2783	52925130	NA	NA	HMDB11507
1-linoleoyl-GPG (18:2)*	Lipid	Lysophospholipid	LC/MS Neg	5516	507.2728	NA	NA	NA	NA
1-linoleoyl-GPI* (18:2)*	Lipid	Lysophospholipid	LC/MS Neg	5494	595.2889	NA	NA	NA	NA
1-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	LC/MS Neg	6477	279.2329	5283469	2277-28-3	NA	NA
1-methylhistidine	Amino Acid	Histidine Metabolism	LC/MS Neg	1227	168.0779	92105	332-80-9	C01152	HMDB00001
1-oleoyl-GPG (18:1)*	Lipid	Lysophospholipid	LC/MS Neg	5610	509.2885	NA	NA	NA	NA
1-oleoyl-GPI (18:1)	Lipid	Lysophospholipid	LC/MS Neg	5599	597.3045	NA	NA	NA	NA
1-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	LC/MS Neg	6650	281.2486	5283468	111-03-5	NA	HMDB11567
1-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	LC/MS Neg	6094	253.2173	NA	NA	NA	NA
1-palmitoyl-GPG (16:0)*	Lipid	Lysophospholipid	LC/MS Neg	5570	483.2728	3300276	NA	NA	NA
1-palmitoyl-GPI* (16:0)	Lipid	Lysophospholipid	LC/MS Neg	5564	571.2889	NA	NA	NA	HMDB61695
1-stearoyl-GPG (18:0)	Lipid	Lysophospholipid	LC/MS Neg	5816	511.3041	NA	NA	NA	NA
1-stearoyl-GPI (18:0)	Lipid	Lysophospholipid	LC/MS Neg	5794	599.3202	NA	796963-93-4	NA	HMDB61696
10-heptadecenoate (17:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	LC/MS Neg	5555	267.233	5312435	29743-97-3	NA	HMDB60038
10-hydroxywarfarin	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	3910	323.0925	NA	NA	NA	NA
10-nonadecenoate (19:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	LC/MS Neg	5780	295.2643	5312513	73033-09-7	NA	HMDB13622
10-undecenoate (11:1n1)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	5085.8	183.1391	14891	1333-28-4	C13910	HMDB33724
11beta-hydroxyandrosterone glucuronide	Lipid	Androgenic Steroids	LC/MS Neg	4209	481.2443	NA	NA	NA	NA
12,13-DiHOME	Lipid	Fatty Acid, Dihydroxy	LC/MS Neg	5137	313.2384	10236635	263399-35-5	C14829	HMDB04705
13-HODE + 9-HODE	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5275	295.2283	NA	NA	NA	NA
16-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5236.2	271.2279	10466	506-13-8	C18218	HMDB06294
16a-hydroxy DHEA 3-sulfate	Lipid	Androgenic Steroids	LC/MS Neg	4240	383.1534	NA	NA	NA	NA
17alpha-hydroxypregnanolone glucuronide	Lipid	Pregnenolone Steroids	LC/MS Neg	5071.9	509.2756	NA	NA	NA	NA
17alpha-hydroxypregnenolone 3-sulfate	Lipid	Pregnenolone Steroids	LC/MS Neg	4800	411.1847	152971	28901-70-4	NA	HMDB00416
2'-deoxyuridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Neg	1586	227.0673	13712	951-78-0	C00526	HMDB00012
2'-O-methyluridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Neg	1831	257.0779	102212	2140-76-3	NA	NA
2,2'-Methylenebis(6-tert-butyl-p-cresol)	Xenobiotics	Chemical	LC/MS Neg	6000	339.233	8398	119-47-1	NA	NA
2,3-dihydroxy-2-methylbutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	787	133.0506	301941	14868-24-7	NA	HMDB29576
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Neg	1156	177.0227	NA	NA	NA	NA
2,3-diphosphoglycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	LC/MS Neg	555	264.952	186004	102783-53-9	C01159	HMDB01294
2,4-di-tert-butylphenol	Xenobiotics	Chemical	LC/MS Neg	5749	205.1597	NA	96-76-4	NA	NA
2,6-dihydroxybenzoic acid	Xenobiotics	Drug - Topical Agents	LC/MS Neg	2575	153.0193	9338	303-07-1	NA	HMDB13676
2,8-quinolinediol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	2612	239.9972	NA	NA	NA	NA
2-acetamidophenol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	2251	230.0129	181671	40712-60-5	NA	NA
2-aminophenol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	1677	188.0023	181670	NA	NA	HMDB61116
2-butenoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	LC/MS Neg	1380	142.051	6303498	71428-89-2	NA	NA
2-ethylphenylsulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	3416	201.0227	NA	NA	NA	NA
2-hydroxy-3-methylvalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1800	131.0714	164623	488-15-3	NA	HMDB00317
2-hydroxyacetaminophen sulfate*	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	1674	246.0078	86290013	NA	NA	NA
2-hydroxyarachidate*	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5990	327.2905	5225199	NA	NA	NA
2-hydroxybehenate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	6384	355.3218	193484	NA	NA	NA
2-hydroxydecanoate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	4840	187.134	21488	5393-81-7	NA	NA
2-hydroxyfluorene sulfate	Xenobiotics	Tobacco Metabolite	LC/MS Neg	4372	261.0227	NA	NA	NA	NA
2-hydroxyhippurate (salicylurate)	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2184	194.0459	10253	487-54-7	C07588	HMDB00840
2-hydroxyibuprofen	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	3462	221.1183	10443535	51146-55-5	NA	HMDB60920
2-hydroxylaurate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5211	215.1653	97783	2984-55-6	NA	NA
2-hydroxynervonate*	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	6345	381.3374	5312783	NA	NA	NA
2-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	3736.8	159.1027	94180	617-73-2	NA	HMDB02264
2-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5511.2	271.2279	92836	764-67-0	NA	HMDB31057
2-hydroxyphytanate*	Lipid	Fatty Acid, Branched	LC/MS Neg	5751	327.2905	189026	14721-68-7	NA	NA
2-hydroxysebacate	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	1324	217.1081	128458	103963-71-9	NA	HMDB00424
2-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5695	299.2592	69417	629-22-1	C03045	NA
2-methoxyacetaminophen glucuronide*	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	1633	356.0987	14367271	NA	NA	NA
2-methoxyacetaminophen sulfate*	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	1949	260.0234	86290014	NA	NA	NA
2-methoxyhydroquinone sulfate (1)	Xenobiotics	Benzoate Metabolism	LC/MS Neg	1505	218.9969	NA	NA	NA	NA
2-methoxyhydroquinone sulfate (2)	Xenobiotics	Benzoate Metabolism	LC/MS Neg	1619	218.9969	NA	NA	NA	NA
2-methoxyresorcinol sulfate	Xenobiotics	Chemical	LC/MS Neg	1863	218.9969	NA	1446269-78-8	NA	NA
2-methylbutyrylglycine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1884	158.0823	193872	52320-67-9	NA	HMDB00339
2-methylcitrate/homocitrate	Energy	TCA Cycle	LC/MS Neg	575	205.0354	NA	NA	NA	NA
2-naphthol sulfate	Xenobiotics	Chemical	LC/MS Neg	3658	223.0071	74428	NA	NA	NA
2-O-methylascorbic acid	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	LC/MS Neg	778	189.0405	99779	17860-87-6	NA	NA
2-octenoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	LC/MS Neg	4150	198.1136	NA	NA	NA	NA
2-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	LC/MS Neg	6500	281.2486	5319879	3443-84-3	NA	HMDB11537
2-oxindole-3-acetate	Xenobiotics	Food Component/Plant	LC/MS Neg	2076	190.051	3080590	2971-31-5	NA	HMDB35514
2-palmitoleoyl-GPC* (16:1)*	Lipid	Lysophospholipid	LC/MS Neg	5720	568.3256	NA	NA	NA	HMDB10383
2-palmitoyl-GPC* (16:0)*	Lipid	Lysophospholipid	LC/MS Neg	6215	570.3413	15061532	NA	NA	HMDB61702
2-propyl-4-pentenoate (4-ene-valproate)	Xenobiotics	Drug - Neurological	LC/MS Neg	3436	141.0921	104896	1575-72-0	NA	NA
2-stearoyl-GPE (18:0)*	Lipid	Lysophospholipid	LC/MS Neg	6350	480.3096	NA	NA	NA	HMDB11129
21-hydroxypregnenolone disulfate	Lipid	Pregnenolone Steroids	LC/MS Neg	3935	245.0671	134595	1164-98-3	NA	NA
3,7-dimethylurate	Xenobiotics	Xanthine Metabolism	LC/MS Neg	1418	195.0524	83126	13087-49-5	C16360	HMDB01982
3-(3-amino-3-carboxypropyl)uridine*	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Neg	1369	344.1099	171198	52745-94-5	NA	NA
3-(3-hydroxyphenyl)propionate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	1980	165.0557	91	621-54-5	C11457	HMDB00375
3-(3-hydroxyphenyl)propionate sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	1294	245.0125	187488	86321-32-6	NA	NA
3-(4-hydroxyphenyl)lactate (HPLA)	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1379	181.0506	9378	6482-98-0	C03672	HMDB00755
3-(methylthio)acetaminophen sulfate*	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	2265	276.0006	NA	NA	NA	NA
3-(N-acetyl-L-cystein-S-yl) acetaminophen	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	2094	311.0707	83967	52372-86-8	NA	NA
3-acetylphenol sulfate	Xenobiotics	Chemical	LC/MS Neg	2477	215.002	NA	NA	NA	NA
3-bromo-5-chloro-2,6-dihydroxybenzoic acid*	Xenobiotics	Chemical	LC/MS Neg	4505	264.8909	NA	NA	NA	NA
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	4000	267.1238	194501	NA	NA	NA
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	2800	239.0925	123979	86879-39-2	NA	HMDB61112
3-ethylcatechol sulfate (1)	Xenobiotics	Food Component/Plant	LC/MS Neg	3422	217.0176	NA	NA	NA	NA
3-ethylcatechol sulfate (2)	Xenobiotics	Food Component/Plant	LC/MS Neg	3555	217.0176	NA	NA	NA	NA
3-formylindole	Xenobiotics	Food Component/Plant	LC/MS Neg	3709	144.0455	10256	487-89-8	C08493	HMDB29737
3-hydroxy-2-ethylpropionate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	975	117.0557	188979	4374-62-3	NA	HMDB00396
3-hydroxy-2-methylpyridine sulfate	Xenobiotics	Chemical	LC/MS Neg	1849	188.0023	NA	NA	NA	NA
3-hydroxyarachidate*	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5950	327.2905	5282918	NA	NA	NA
3-hydroxybutyrate (BHBA)	Lipid	Ketone Bodies	LC/MS Neg	743.2	103.0401	441	625-72-9	C01089	HMDB00357
3-hydroxybutyroylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	LC/MS Neg	889	160.0615	NA	NA	NA	NA
3-hydroxycotinine glucuronide	Xenobiotics	Tobacco Metabolite	LC/MS Neg	1745	367.1147	183115	132929-88-5	NA	HMDB01204
3-hydroxydecanoate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	4634.7	187.134	26612	5561-87-5	NA	HMDB02203
3-hydroxydodecanedioate*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	2252	245.1394	16663321	34574-69-1	NA	HMDB00413
3-hydroxyhippurate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	1687	194.0459	450268	1637-75-8	NA	HMDB06116
3-hydroxyindolin-2-one sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	2082	227.9972	NA	NA	NA	NA
3-hydroxykynurenine	Amino Acid	Tryptophan Metabolism	LC/MS Neg	1349	223.0724	89	2147-61-7	C02794	HMDB00732
3-hydroxylaurate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5175	215.1653	94216	53941-38-1	NA	HMDB00387
3-hydroxymyristate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5335	243.1966	16064	3422-31-9	NA	NA
3-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	3446	159.1027	26613	88930-08-9	NA	HMDB01954
3-hydroxyphenylacetoylglutamine	Peptide	Acetylated Peptides	LC/MS Neg	1825	279.0986	NA	NA	NA	NA
3-hydroxypyridine sulfate	Xenobiotics	Chemical	LC/MS Neg	1595.5	173.9867	NA	1955-23-3	NA	NA
3-hydroxysebacate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	1282	217.1081	3017884	73141-46-5	NA	HMDB00350
3-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5674	299.2592	5282907	45261-96-9	NA	NA
3-hydroxyvalproate	Xenobiotics	Drug - Neurological	LC/MS Neg	2912	159.1027	134459	58888-84-9	C16651	HMDB13899
3-indoleglyoxylic acid	Xenobiotics	Food Component/Plant	LC/MS Neg	2140	188.0353	73863	1477-49-2	NA	NA
3-indoxyl sulfate	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2222.2	212.0023	10258	2642-37-7	NA	HMDB00682
3-methoxycatechol sulfate (1)	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2163	218.9969	NA	NA	NA	NA
3-methoxycatechol sulfate (2)	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2200	218.9969	NA	NA	NA	NA
3-methoxytyramine sulfate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1722	246.0442	NA	NA	NA	NA
3-methyl catechol sulfate (1)	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2790	203.002	NA	NA	NA	NA
3-methyl-2-oxobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1465	115.0401	49	3715-29-5	C00141	HMDB00019
3-methyl-2-oxovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	2064.2	129.0557	47	1460-34-0;51829-07-3	C00671	HMDB03736
3-methylhistidine	Amino Acid	Histidine Metabolism	LC/MS Neg	906.3	168.0779	64969	368-16-1	C01152	HMDB00479
3-methylurate*	Xenobiotics	Xanthine Metabolism	LC/MS Neg	1024	181.0367	11804	605-99-2	NA	NA
3-methylxanthine	Xenobiotics	Xanthine Metabolism	LC/MS Neg	1700	165.0418	70639	1076-22-8	C16357	HMDB01886
3-phenylpropionate (hydrocinnamate)	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2860	149.0608	107	501-52-0	C05629	HMDB00764
3b-hydroxy-5-cholenoic acid	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5205	373.2748	92997	5255-17-4	NA	HMDB00308
3beta,7alpha-dihydroxy-5-cholestenoate	Lipid	Sterol	LC/MS Neg	5275	431.3167	3081084	115538-84-6	C17335	NA
3beta-hydroxy-5-cholestenoate	Lipid	Sterol	LC/MS Neg	5398	415.3218	165511	6561-58-6	C17333	NA
4-acetamidobenzoate	Xenobiotics	Chemical	LC/MS Neg	1403	178.051	19266	556-08-1	D03836	NA
4-acetamidobutanoate	Amino Acid	Polyamine Metabolism	LC/MS Neg	894	144.0666	18189	3025-96-5	C02946	HMDB03681
4-acetamidophenylglucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	1400	326.0881	83944	120595-80-4	NA	HMDB10316
4-acetaminophen sulfate	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	1792	230.0129	83939	10066-90-7;32113-41-0	C06804	HMDB59911
4-acetylcatechol sulfate (1)	Xenobiotics	Food Component/Plant	LC/MS Neg	1774	230.9969	NA	NA	NA	NA
4-acetylphenyl sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2375	215.002	4684006	NA	NA	NA
4-allylcatechol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	3571	229.0176	NA	NA	NA	NA
4-allylphenol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	3805	213.0227	NA	NA	NA	NA
4-aminophenol sulfate (2)	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	1168	188.0023	NA	NA	NA	NA
4-chlorobenzoic acid	Xenobiotics	Chemical	LC/MS Neg	3015	154.9905	NA	74-11-3	NA	NA
4-ethylcatechol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	3379	217.0176	NA	NA	NA	NA
4-ethylphenyl sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	3580	201.0227	20822574	123-07-9	C13637	HMDB62551
4-hydroxy duloxetine glucuronide*	Xenobiotics	Drug - Psychoactive	LC/MS Neg	3705	488.1385	NA	NA	NA	HMDB60763
4-hydroxychlorothalonil	Xenobiotics	Chemical	LC/MS Neg	4427	244.9082	34217	28343-61-5	NA	NA
4-hydroxycoumarin	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	2470	161.0244	54682930	1076-38-6	C20414	NA
4-hydroxyhippurate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	1475	194.0459	151012	2482-25-9	NA	HMDB13678
4-hydroxyphenylacetate	Amino Acid	Phenylalanine Metabolism	LC/MS Neg	1361	151.0401	127	156-38-7	C00642	HMDB00020
4-hydroxyphenylacetylglutamine	Peptide	Acetylated Peptides	LC/MS Neg	1650	279.0986	NA	NA	NA	NA
4-hydroxyphenylpyruvate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1690	179.035	979	156-39-8	C01179	HMDB00707
4-methoxyphenol sulfate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	2412	203.002	NA	3233-60-1	NA	NA
4-methyl-2-oxopentanoate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	2170	129.0557	70	816-66-0	C00233	HMDB00695
4-methylbenzenesulfonate	Xenobiotics	Chemical	LC/MS Neg	2350	171.0121	6101	104-15-4	C06677	NA
4-methylcatechol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2665	203.002	NA	NA	NA	NA
4-methylguaiacol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2978	217.0176	NA	756760-43-7	NA	NA
4-methylhexanoylglutamine	Lipid	Fatty Acid Metabolism (Acyl Glutamine)	LC/MS Neg	3390	257.1507	NA	NA	NA	NA
4-methylhexanoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	LC/MS Neg	3550	186.1136	NA	NA	NA	NA
4-vinylguaiacol glucuronide	Xenobiotics	Food Component/Plant	LC/MS Neg	3010	325.0929	NA	NA	NA	NA
4-vinylguaiacol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	3354	229.0176	NA	NA	NA	NA
4-vinylphenol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	3320	199.0071	6426766	2628-17-3	C05627	HMDB62775
5,6-dihydrothymine	Nucleotide	Pyrimidine Metabolism, Thymine containing	LC/MS Neg	1637.8	127.0513	93556	696-04-8	C00906	HMDB00079
5,6-dihydrouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Neg	1119	245.0779	94312	1361384	NA	NA
5-dodecenoate (12:1n7)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	5224	197.1547	5312378	2430-94-6	NA	HMDB00529
5-hydroxy-2-methylpyridine sulfate	Xenobiotics	Chemical	LC/MS Neg	2074	188.0023	NA	NA	NA	NA
5-hydroxy-6-methoxy duloxetine sulfate*	Xenobiotics	Drug - Psychoactive	LC/MS Neg	3807	422.0738	NA	NA	NA	NA
5-hydroxyhexanoate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	1267	131.0714	170748	44843-89-2	NA	HMDB00525
5-hydroxyindole glucuronide	Amino Acid	Tryptophan Metabolism	LC/MS Neg	1504	308.0776	NA	NA	NA	NA
5-hydroxyindole sulfate	Amino Acid	Tryptophan Metabolism	LC/MS Neg	1928	212.0023	NA	NA	NA	NA
5-methyluridine (ribothymidine)	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Neg	1778.1	257.0779	445408	1463-10-1	NA	HMDB00884
5-oxoproline	Amino Acid	Glutathione Metabolism	LC/MS Neg	738.5	128.0353	7405	98-79-3	C01879	HMDB00267
5alpha-androstan-3alpha,17beta-diol 17-glucuronide	Lipid	Androgenic Steroids	LC/MS Neg	4930	467.265	NA	NA	NA	NA
5alpha-androstan-3alpha,17beta-diol disulfate	Lipid	Androgenic Steroids	LC/MS Neg	4275	225.0697	NA	NA	NA	NA
5alpha-androstan-3alpha,17beta-diol monosulfate (1)	Lipid	Androgenic Steroids	LC/MS Neg	4925	371.1898	NA	NA	NA	NA
5alpha-androstan-3alpha,17beta-diol monosulfate (2)	Lipid	Androgenic Steroids	LC/MS Neg	5080	371.1898	NA	NA	NA	NA
5alpha-androstan-3beta,17alpha-diol disulfate	Lipid	Androgenic Steroids	LC/MS Neg	4215	225.0697	NA	NA	NA	NA
5alpha-androstan-3beta,17beta-diol disulfate	Lipid	Androgenic Steroids	LC/MS Neg	3880	225.0697	242332	571-20-0	C12525	HMDB00493
5alpha-androstan-3beta,17beta-diol monosulfate (2)	Lipid	Androgenic Steroids	LC/MS Neg	4685	371.1898	NA	NA	NA	NA
5alpha-pregnan-3beta,20alpha-diol disulfate	Lipid	Progestin Steroids	LC/MS Neg	3962	239.0853	NA	NA	NA	NA
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)	Lipid	Progestin Steroids	LC/MS Neg	5060	399.2211	NA	NA	NA	NA
5alpha-pregnan-3beta,20beta-diol monosulfate (1)	Lipid	Progestin Steroids	LC/MS Neg	5180	399.2211	NA	NA	NA	NA
5alpha-pregnan-diol disulfate	Lipid	Progestin Steroids	LC/MS Neg	4310	239.0853	5127902	NA	NA	NA
6-bromotryptophan	Amino Acid	Tryptophan Metabolism	LC/MS Neg	3565	280.9931	NA	NA	NA	NA
6-hydroxyindole sulfate	Xenobiotics	Chemical	LC/MS Neg	2498	212.0023	122198196	NA	NA	NA
6-hydroxywarfarin	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	3358	323.0925	NA	NA	NA	NA
6-oxopiperidine-2-carboxylate	Amino Acid	Lysine Metabolism	LC/MS Neg	965	142.051	3014237	34622-39-4	NA	HMDB61705
7-HOCA	Lipid	Sterol	LC/MS Neg	5288.1	429.301	3081085	115538-85-7	C17337	HMDB12458
7-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	2232.7	159.1027	167627	17173-14-7	NA	HMDB00486
7-hydroxywarfarin	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	3300	323.0925	NA	NA	NA	NA
7-methylguanine	Nucleotide	Purine Metabolism, Guanine containing	LC/MS Neg	1729.7	164.0578	11361	578-76-7	C02242	HMDB00897
7-methylurate	Xenobiotics	Xanthine Metabolism	LC/MS Neg	1138	181.0367	69160	612-37-3	C16355	HMDB11107
9,10-DiHOME	Lipid	Fatty Acid, Dihydroxy	LC/MS Neg	5180	313.2384	9966640	263399-34-4	C14828	HMDB04704
9-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	5384	299.2592	9570127	25498-28-6	NA	HMDB61661
acesulfame	Xenobiotics	Food Component/Plant	LC/MS Neg	1581	161.9867	36573	55589-62-3	NA	HMDB33585
acisoga	Amino Acid	Polyamine Metabolism	LC/MS Neg	2297	183.1139	129397	106692-36-8	NA	NA
aconitate [cis or trans]	Energy	TCA Cycle	LC/MS Neg	580	173.0092	NA	NA	NA	NA
adenosine 3',5'-cyclic monophosphate (cAMP)	Nucleotide	Purine Metabolism, Adenine containing	LC/MS Neg	1952.2	328.0452	6076	60-92-4	C00575	HMDB00058
adrenate (22:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5678	331.2643	5497181	2091-25-0	C16527	HMDB02226
allopurinol	Xenobiotics	Drug - Metabolic	LC/MS Neg	1530	135.0312	2094	315-30-0	NA	NA
allopurinol riboside	Xenobiotics	Drug - Metabolic	LC/MS Neg	1660	267.0735	NA	16220-07-8	NA	NA
alpha-CEHC	Cofactors and Vitamins	Tocopherol Metabolism	LC/MS Neg	4045	277.1445	9943542	4072-32-6	NA	HMDB01518
alpha-CEHC glucuronide*	Cofactors and Vitamins	Tocopherol Metabolism	LC/MS Neg	2616	453.1766	134819285	477200-36-5	NA	NA
alpha-CEHC sulfate	Cofactors and Vitamins	Tocopherol Metabolism	LC/MS Neg	3090	357.1013	NA	NA	NA	NA
alpha-CMBHC glucuronide	Cofactors and Vitamins	Tocopherol Metabolism	LC/MS Neg	3664	495.2236	NA	NA	NA	NA
alpha-hydroxycaproate	Lipid	Fatty Acid, Monohydroxy	LC/MS Neg	1920	131.0714	99824	6064-63-7	NA	HMDB01624
alpha-hydroxyisocaproate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1840	131.0714	83697	10303-64-7	C03264	HMDB00746
alpha-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1126	117.0557	99823	600-37-3	NA	HMDB00407
amoxicillin	Xenobiotics	Drug - Antibiotic	LC/MS Neg	2365	364.0973	2171	26787-78-0	C06827	HMDB15193
andro steroid monosulfate C19H28O6S (1)*	Lipid	Androgenic Steroids	LC/MS Neg	3871	383.1534	NA	NA	NA	NA
androstenediol (3alpha, 17alpha) monosulfate (2)	Lipid	Androgenic Steroids	LC/MS Neg	4712	369.1741	NA	NA	NA	NA
androstenediol (3alpha, 17alpha) monosulfate (3)	Lipid	Androgenic Steroids	LC/MS Neg	5180	369.1741	NA	NA	NA	NA
androstenediol (3beta,17beta) disulfate (1)	Lipid	Androgenic Steroids	LC/MS Neg	3740	224.0618	87120982	NA	C04295	HMDB03818
androstenediol (3beta,17beta) disulfate (2)	Lipid	Androgenic Steroids	LC/MS Neg	4065	224.0624	NA	NA	NA	NA
androstenediol (3beta,17beta) monosulfate (1)	Lipid	Androgenic Steroids	LC/MS Neg	4535	369.1741	13847309	521-17-5	NA	HMDB03818
androstenediol (3beta,17beta) monosulfate (2)	Lipid	Androgenic Steroids	LC/MS Neg	4500	369.1741	NA	NA	NA	NA
androsterone glucuronide	Lipid	Androgenic Steroids	LC/MS Neg	4953	465.2494	114833	1852-43-3	C11135	HMDB02829
androsterone sulfate	Lipid	Androgenic Steroids	LC/MS Neg	5022	369.1741	159663	2479-86-9	NA	HMDB02759
arachidate (20:0)	Lipid	Long Chain Saturated Fatty Acid	LC/MS Neg	6240	311.2956	10467	506-30-9	C06425	HMDB02212
arachidonate (20:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5535	303.233	444899	506-32-1	C00219	HMDB01043
ascorbic acid 3-sulfate*	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	LC/MS Neg	621	254.9814	11425365	NA	NA	NA
atorvastatin (lipitor)	Xenobiotics	Drug - Metabolic	LC/MS Neg	5101	557.2457	60823	134523-03-8	D00887	HMDB05006
azelate (C9-DC)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	1276	187.0976	2266	123-99-9	C08261	HMDB00784
behenate (22:0)*	Lipid	Long Chain Saturated Fatty Acid	LC/MS Neg	6745	339.3269	8215	112-85-6	C08281	HMDB00944
benazepril	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	4882	423.1925	5362124	NA	C06843,D07499	HMDB14682
benzoate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	1750	121.0295	243	65-85-0	C00180	HMDB01870
bestatin	Xenobiotics	Drug - Other	LC/MS Neg	4102	307.1663	72172	65391-42-6	C00732	NA
beta-citrylglutamate	Amino Acid	Glutamate Metabolism	LC/MS Neg	530	320.0623	72715786	73590-26-8	C20775	NA
beta-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1027	117.0557	69362	625-08-1	NA	HMDB00754
bilirubin (E,E)*	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	LC/MS Neg	4294	583.2562	5315454	NA	NA	NA
branched chain 14:0 dicarboxylic acid	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	3849	257.1758	NA	NA	NA	NA
branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4805	169.1234	NA	NA	NA	NA
branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	5261	197.1546	NA	NA	NA	NA
butyrate/isobutyrate (4:0)	Lipid	Short Chain Fatty Acid	LC/MS Neg	1062	87.0452	264	109-92-6	C00246	HMDB00039
C-glycosyltryptophan	Amino Acid	Tryptophan Metabolism	LC/MS Neg	1777	365.1354	10981970	180509-18-6	NA	NA
caffeic acid sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	870	258.9918	NA	NA	NA	HMDB41708
caprate (10:0)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	5090.7	171.1391	2969	334-48-5	C01571	HMDB00511
caproate (6:0)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	2713.7	115.0765	8892	142-62-1	C01585	HMDB00535
caprylate (8:0)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	4362	143.1078	379	124-07-2	C06423	HMDB00482
carbamazepine glucuronide*	Xenobiotics	Drug - Neurological	LC/MS Neg	3884	411.1198	NA	NA	NA	NA
carboxyibuprofen	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	1920	235.0976	10444113	15935-54-3	NA	HMDB60564
carnitine of C10H14O2 (5)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4521	370.1871	NA	NA	NA	NA
catechol glucuronide	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1742	285.0616	75124209	NA	NA	NA
catechol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	1906	188.9863	3083879	4918-96-1	NA	HMDB59724
celecoxib	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	5283	380.0686	2662	169590-42-5	C07589	HMDB05014
chenodeoxycholic acid sulfate (1)	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	4531	235.1175	NA	NA	NA	NA
chlorthalidone	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	3600	337.0055	2732	77-36-1	D00272	NA
cholate	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	5165	407.2803	221493	81-25-4	C00695	HMDB00619
cholic acid glucuronide	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	4512	583.3124	NA	NA	NA	NA
cimetidine	Xenobiotics	Drug - Gastrointestinal	LC/MS Neg	3176	251.1084	NA	51481-61-9	NA	NA
cinnamoylglycine	Xenobiotics	Food Component/Plant	LC/MS Neg	3127	204.0666	709625	16534-24-0	NA	HMDB11621
ciprofloxacin	Xenobiotics	Drug - Antibiotic	LC/MS Neg	2724	392.1263	4011971;2764	85721-33-1	C05349	NA
cis-4-decenoate (10:1n6)*	Lipid	Medium Chain Fatty Acid	LC/MS Neg	4890	169.1234	5312351	505-90-8	NA	NA
citalopram propionate*	Xenobiotics	Drug - Psychoactive	LC/MS Neg	4400	310.0885	10403174	NA	C16610	HMDB60463
citrate	Energy	TCA Cycle	LC/MS Neg	582	191.0197	311	77-92-9	C00158	HMDB00094
corticosterone	Lipid	Corticosteroids	LC/MS Neg	5040	345.2071	5753	50-22-6	C02140	HMDB01547
cortisol	Lipid	Corticosteroids	LC/MS Neg	4710	361.202	5754	50-23-7	C00735	HMDB00063
cortisone	Lipid	Corticosteroids	LC/MS Neg	4575	359.1864	222786	53-06-5	C00762	HMDB02802
cortolone glucuronide (1)	Lipid	Corticosteroids	LC/MS Neg	4600	541.2654	NA	NA	NA	NA
creatine	Amino Acid	Creatine Metabolism	LC/MS Neg	763	130.0622	586	57-00-1	C00300	HMDB00064
cyclo(pro-sulfo-tyr)*	Peptide	Dipeptide	LC/MS Neg	2058	339.0656	NA	NA	NA	NA
cytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	LC/MS Neg	1325	242.0782	6175	65-46-3	C00475	HMDB00089
daidzein sulfate (2)	Xenobiotics	Food Component/Plant	LC/MS Neg	3330	333.0076	NA	NA	NA	NA
dehydroepiandrosterone sulfate (DHEA-S)	Lipid	Androgenic Steroids	LC/MS Neg	4745	367.1585	12594	651-48-9	C04555	HMDB01032
delta-CEHC	Cofactors and Vitamins	Tocopherol Metabolism	LC/MS Neg	3422	249.1132	11536125	84599-16-6	NA	NA
delta-CEHC glucuronide	Cofactors and Vitamins	Tocopherol Metabolism	LC/MS Neg	2116	425.1453	NA	NA	NA	NA
deoxycholic acid 12-sulfate*	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4580	235.1175	NA	NA	NA	NA
deoxycholic acid glucuronide	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4800	567.3175	NA	NA	NA	NA
desmethylnaproxen	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	3045	215.0714	13393711	52079-10-4	NA	HMDB13989
desmethylnaproxen sulfate	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	2250	295.0282	184679	NA	NA	NA
dibutyl sulfosuccinate	Xenobiotics	Chemical	LC/MS Neg	3557	309.1013	423891	5144-51-4	NA	NA
dihomolinoleate (20:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5730	307.2643	6439848	2091-39-6	C16525	HMDB05060
dihomolinolenate (20:3n3 or 3n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5596	305.2486	5280581	17046-59-2	C03242	HMDB02925
dihydroferulate	Xenobiotics	Food Component/Plant	LC/MS Neg	1928	195.0663	14340	1135-23-5	NA	NA
dihydroferulic acid sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	1310	275.0231	187489	NA	NA	HMDB41724
docosadienoate (22:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	6034	335.2956	5282807	7370-49-2	C16533	HMDB61714
docosadioate (C22-DC)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	5291.8	369.301	244872	505-56-6	C19625	NA
docosahexaenoate (DHA; 22:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5525	327.233	445580	6217-54-5	C06429	HMDB02183
docosapentaenoate (DPA; 22:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5571	329.2486	6441454	2234-74-4	C16513	HMDB06528
docosapentaenoate (n6 DPA; 22:5n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5624.5	329.2486	6441454	25182-74-5	C16513	HMDB01976
docosatrienoate (22:3n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5823	333.2799	5312556	59708-86-0	C16534	HMDB02823
docosatrienoate (22:3n6)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5850	333.2799	NA	NA	NA	NA
dodecadienoate (12:2)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	5146	195.1391	NA	NA	NA	NA
dodecanedioate (C12)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	2990	229.1445	12736	693-23-2	C02678	HMDB00623
dodecenedioate (C12:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	2700	227.1289	NA	NA	NA	NA
dopamine 3-O-sulfate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1556.2	232.0285	122136	NA	C13690	HMDB06275
dopamine 4-sulfate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1511	232.0285	123932	NA	C13691	HMDB04148
eicosanedioate (C20-DC)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	5200.9	341.2697	75502	2424-92-2	NA	NA
eicosapentaenoate (EPA; 20:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5450	301.2173	446284	10-2005-9;10417-94-4	C06428	HMDB01999
eicosenedioate (C20:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	5095	339.2541	NA	NA	NA	NA
eicosenoate (20:1n9 or 1n11)	Lipid	Long Chain Monounsaturated Fatty Acid	LC/MS Neg	5950	309.2799	5282768	NA	C16526	HMDB02231
enterolactone sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	3746	377.07	NA	NA	NA	NA
epiandrosterone sulfate	Lipid	Androgenic Steroids	LC/MS Neg	4855	369.1741	9929317	22229-22-7	NA	NA
ergothioneine	Xenobiotics	Food Component/Plant	LC/MS Neg	821	228.0812	3032311	58511-63-0	C05570	HMDB03045
erucate (22:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	LC/MS Neg	6355.6	337.3112	5281116	112-86-7	C08316	HMDB02068
estrone 3-sulfate	Lipid	Estrogenic Steroids	LC/MS Neg	4417.3	349.1115	3001028	438-67-5	C02538	HMDB01425
ethyl alpha-glucopyranoside	Xenobiotics	Food Component/Plant	LC/MS Neg	1576	207.0874	428040	34625-23-5	NA	NA
ethyl beta-glucopyranoside	Xenobiotics	Food Component/Plant	LC/MS Neg	1519	207.0874	121667	NA	NA	NA
ethyl glucuronide	Xenobiotics	Chemical	LC/MS Neg	793	221.0667	152226	17685-04-0	NA	HMDB10325
etiocholanolone glucuronide	Lipid	Androgenic Steroids	LC/MS Neg	4915	465.2494	270605	621890	NA	HMDB04484
eugenol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	3782	243.0333	180632	95480-60-7	NA	NA
ezetimibe glucuronide*	Xenobiotics	Drug - Metabolic	LC/MS Neg	4588	584.1738	9894653	NA	NA	NA
famotidine	Xenobiotics	Drug - Gastrointestinal	LC/MS Neg	2620	336.0377	5702160	76824-35-6	D00318	HMDB01919
ferulic acid 4-sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	1200	273.0074	6305574	86321-29-1	NA	HMDB29200
feruloylquinate (4)	Xenobiotics	Food Component/Plant	LC/MS Neg	2546	367.1035	NA	NA	NA	NA
ferulylglycine (1)	Xenobiotics	Food Component/Plant	LC/MS Neg	2239	250.0721	NA	NA	NA	NA
ferulylglycine (2)	Xenobiotics	Food Component/Plant	LC/MS Neg	2172	250.0721	NA	NA	NA	NA
Fibrinopeptide A (3-16)	Peptide	Fibrinogen Cleavage Peptide	LC/MS Neg	2786	673.8033	NA	NA	NA	NA
ADSGEGDFXAEGGGVR*	Peptide	Fibrinogen Cleavage Peptide	LC/MS Neg	2474	766.8353	16133137	25422-31-5	NA	NA
DSGEGDFXAEGGGVR*	Peptide	Fibrinogen Cleavage Peptide	LC/MS Neg	2535	731.3168	NA	NA	NA	NA
ADpSGEGDFXAEGGGVR*	Peptide	Fibrinogen Cleavage Peptide	LC/MS Neg	2016	806.8185	NA	886023-52-5	NA	NA
Fibrinopeptide B	Peptide	Fibrinogen Cleavage Peptide	LC/MS Neg	2909	774.8223	NA	36204-23-6	NA	NA
Fibrinopeptide B (1-12)	Peptide	Fibrinogen Cleavage Peptide	LC/MS Neg	2366	661.2531	NA	NA	NA	NA
Fibrinopeptide B (1-13)	Peptide	Fibrinogen Cleavage Peptide	LC/MS Neg	2482	696.7717	NA	NA	NA	NA
fluconazole	Xenobiotics	Drug - Antibiotic	LC/MS Neg	3564	305.0968	3365	86386-73-4	D00322	HMDB14342
furosemide	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	3515	329.0004	3440	54-31-9	D00331	HMDB01933
gabapentin	Xenobiotics	Drug - Neurological	LC/MS Neg	2407.4	170.1187	3446	60142-96-3	D00332	HMDB05015
gamma-CEHC	Cofactors and Vitamins	Tocopherol Metabolism	LC/MS Neg	3843	263.1289	133098	178167-75-4	NA	HMDB01931
gamma-CEHC glucuronide*	Cofactors and Vitamins	Tocopherol Metabolism	LC/MS Neg	2500	439.161	NA	NA	NA	NA
gamma-glutamylphenylalanine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Neg	1825	293.1143	111299	7432-24-8	NA	HMDB00594
gamma-glutamyltyrosine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Neg	1240	309.1092	94340	7432-23-7	NA	HMDB11741
gamma-glutamylvaline	Peptide	Gamma-glutamyl Amino Acid	LC/MS Neg	1072	245.1143	7015683	2746-34-1	NA	HMDB11172
gemfibrozil	Xenobiotics	Drug - Metabolic	LC/MS Neg	5166	249.1496	3463	25812-30-0	D00334	HMDB15371
genistein sulfate*	Xenobiotics	Food Component/Plant	LC/MS Neg	3616	349.0024	NA	NA	NA	NA
gentisate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1459.8	153.0193	3469	490-79-9	C00628	HMDB00152
GlcNAc sulfate conjugate of C21H34O2 steroid	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4336.7	299.6386	NA	NA	NA	NA
Glimepiride	Xenobiotics	Drug - Metabolic	LC/MS Neg	5063	489.2177	NA	93479-97-1	NA	NA
glipizide	Xenobiotics	Drug - Metabolic	LC/MS Neg	4312	444.1711	3478	29094-61-9	D00335	HMDB15200
glucuronide of C10H14O2 (4)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4030	341.1242	NA	NA	NA	NA
glucuronide of C10H14O2 (7)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4227	341.1242	NA	NA	NA	NA
glucuronide of C10H18O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	2728	345.1555	NA	NA	NA	NA
glucuronide of C10H18O2 (10)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4622	345.1555	NA	NA	NA	NA
glucuronide of C10H18O2 (11)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4680	345.1555	NA	NA	NA	NA
glucuronide of C10H18O2 (12)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4760	345.1555	NA	NA	NA	NA
glucuronide of C10H18O2 (7)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3790	345.1555	NA	NA	NA	NA
glucuronide of C10H18O2 (8)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3865	345.1555	NA	NA	NA	NA
glucuronide of C12H20O3 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3728	387.1661	NA	NA	NA	NA
glucuronide of C12H20O3 (2)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3815	387.1661	NA	NA	NA	NA
glucuronide of C12H20O3 (4)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3992	387.1661	NA	NA	NA	NA
glucuronide of C12H22O4 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	2590	405.1766	NA	NA	NA	NA
glucuronide of C14H26O4 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3200	433.2079	NA	NA	NA	NA
glucuronide of C8H14O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3679	317.1242	NA	NA	NA	NA
glucuronide of C8H14O2 (2)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3730	317.1242	NA	NA	NA	NA
glucuronide of C8H14O2 (3)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3791	317.1242	NA	NA	NA	NA
glucuronide of piperine metabolite C17H21NO3 (3)*	Xenobiotics	Food Component/Plant	LC/MS Neg	3951	462.177	NA	NA	NA	NA
glucuronide of piperine metabolite C17H21NO3 (4)*	Xenobiotics	Food Component/Plant	LC/MS Neg	3992	462.177	NA	NA	NA	NA
glucuronide of piperine metabolite C17H21NO3 (5)*	Xenobiotics	Food Component/Plant	LC/MS Neg	4039	462.177	NA	NA	NA	NA
glutamine conjugate of C6H10O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	2404	241.1194	NA	NA	NA	NA
glutamine conjugate of C6H10O2 (2)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	2526	241.1194	NA	NA	NA	NA
glutamine conjugate of C7H12O2*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3053	255.135	NA	NA	NA	NA
glutamine conjugate of C8H12O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3105	267.135	NA	NA	NA	NA
glutamine conjugate of C8H12O2 (2)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	3239	267.135	NA	NA	NA	NA
glutamine conjugate of C9H16O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4243	283.1663	NA	NA	NA	NA
glycerol	Lipid	Glycerolipid Metabolism	LC/MS Neg	758	91.0401	753	56-81-5	C00116	HMDB00131
glycine conjugate of C10H12O2*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4005	220.0979	NA	NA	NA	NA
glycine conjugate of C10H14O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4335	222.1136	NA	NA	NA	NA
glyco-beta-muricholate	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	4762	464.3018	NA	NA	NA	NA
glycochenodeoxycholate	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	5236.1	448.3068	12544	16564-43-5	C05466	HMDB00637
glycochenodeoxycholate 3-sulfate	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	4820	263.6282	NA	NA	NA	NA
glycochenodeoxycholate glucuronide (1)	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	4806	311.6658	NA	NA	NA	NA
glycocholate	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	5163	464.3018	10140	475-31-0;863-57-0	C01921	HMDB00138
glycocholate glucuronide (1)	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	4533	640.3339	NA	NA	NA	NA
glycocholenate sulfate*	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4750	254.6229	NA	NA	NA	NA
glycodeoxycholate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5281	448.3068	3035026	360-65-6	C05464	HMDB00631
glycodeoxycholate 3-sulfate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4875	263.6282	NA	NA	NA	NA
glycohyocholate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5020	464.3018	NA	NA	NA	NA
glycolithocholate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5357.1	432.3119	115245	474-74-8	C15557	HMDB00698
glycolithocholate sulfate*	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5011	255.6307	72222	15324-64-8	C11301	HMDB02639
glycoursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5033	448.3068	12310288	64480-66-6	NA	HMDB00708
glycoursodeoxycholic acid sulfate (1)	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4309	263.6282	NA	NA	NA	NA
guaiacol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2344	203.002	22473	NA	NA	HMDB60013
heneicosapentaenoate (21:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5514	315.233	11998573	24257-10-1	NA	NA
heptanoate (7:0)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	3670	129.0921	8094	111-14-8	C17714	HMDB00666
hexadecadienoate (16:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5398	251.2017	13932172	28290-73-5	NA	HMDB00477
hexadecanedioate (C16)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	4615	285.2071	10459	505-54-4	C19615	HMDB00672
hexadecenedioate (C16:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	4380	283.1915	NA	NA	NA	NA
hexanoylglutamine	Lipid	Fatty Acid Metabolism (Acyl Glutamine)	LC/MS Neg	2780	243.135	NA	NA	NA	NA
hexanoylglycine (C6)	Lipid	Fatty Acid Metabolism (Acyl Glycine)	LC/MS Neg	2900	172.0979	99463	24003-67-6	NA	HMDB00701
hippurate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2106.9	178.051	464	495-69-2	C01586	HMDB00714
histidine	Amino Acid	Histidine Metabolism	LC/MS Neg	755.9	154.0622	6274	5934-29-2	C00135	HMDB00177
homovanillate (HVA)	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1649	181.0506	1738	306-08-1	C05582	HMDB00118
hydrochlorothiazide	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	2046	295.9572	3639	58-93-5	C07041	HMDB01928
hydroquinone sulfate	Xenobiotics	Drug - Topical Agents	LC/MS Neg	1395	188.9863	161220	123-31-9	C00530	HMDB02434
hydroxy-CMPF*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	1516	255.0874	NA	NA	NA	NA
hyocholate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5046	407.2803	92805	547-75-1	C17649	HMDB00760
hypoxanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	LC/MS Neg	1291.2	135.0312	790	68-94-0	C00262	HMDB00157
I-urobilinogen	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	LC/MS Neg	4190	591.3188	26818	14684-37-8	C05790	HMDB04157
ibuprofen	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	4925	205.1234	3672	15687-27-1	D00126	HMDB01925
ibuprofen acyl glucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	4976	381.1555	163959	115075-59-7	NA	NA
indole-3-carboxylate	Amino Acid	Tryptophan Metabolism	LC/MS Neg	1710	160.0404	69867	771-50-6	C19837	HMDB03320
indoleacetate	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2200	174.0561	802	6505-45-9	C00954	HMDB00197
indoleacetylglutamine	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2535	302.1146	25200879	NA	NA	HMDB13240
indolelactate	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2286	204.0666	92904	832-97-3	C02043	HMDB00671
indolepropionate	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2795	188.0717	3744	830-96-6	NA	HMDB02302
indomethacin	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	5003	356.0695	3715	53-86-1	C01926	HMDB14473
indoxyl glucuronide	Amino Acid	Tryptophan Metabolism	LC/MS Neg	1940	308.0776	2733785	35804-66-1	NA	HMDB59804
inosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	LC/MS Neg	1602.1	267.0735	6021	58-63-9	C00294	HMDB00195
isobutyrylglycine (C4)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1420	144.0666	10855600	15926-18-8	NA	HMDB00730
isoeugenol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	3893	243.0333	NA	NA	NA	NA
isoleucylglycine	Peptide	Dipeptide	LC/MS Neg	1992	187.1088	342532	868-28-0	NA	HMDB28907
isoursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4809	391.2854	127601	78919-26-3	C17662	HMDB00686
isovalerate (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1564	101.0608	10430	503-74-2	C08262	HMDB00718
isovalerylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1950	158.0823	546304	16284-60-9	NA	HMDB00678
kynurenine	Amino Acid	Tryptophan Metabolism	LC/MS Neg	1868.2	207.0775	161166	2922-83-0	C00328	HMDB00684
lactate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	LC/MS Neg	681.6	89.0244	612	79-33-4	C00186	HMDB00190
laurate (12:0)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	5300	199.1704	3893	143-07-7	C02679	HMDB00638
linoleate (18:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5535	279.233	5280450	60-33-3	C01595	HMDB00673
linolenate (18:3n3 or 3n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5450	277.2173	5280934	NA	C06426	HMDB03073
linoleoyl ethanolamide	Lipid	Endocannabinoid	LC/MS Neg	6150	322.2752	5283446	68171-52-8	NA	HMDB12252
lisinopril	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	2617	404.2191	3937	76547-98-3	NA	NA
lithocholate sulfate (1)	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4811	227.12	NA	NA	NA	NA
lithocholic acid sulfate (2)	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5028	227.12	NA	NA	NA	NA
m-tyramine sulfate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1723	216.0336	NA	175727-14-7	NA	NA
malate	Energy	TCA Cycle	LC/MS Neg	615.6	133.0143	525	6915-15-7	C00149	HMDB00156
maltol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	1503	204.9812	NA	NA	NA	NA
margarate (17:0)	Lipid	Long Chain Saturated Fatty Acid	LC/MS Neg	5731	269.2486	10465	506-12-7	NA	HMDB02259
meloxicam	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	4100	350.0275	NA	71125-38-7	D00969,C08169	HMDB14952
metabolonic lactone sulfate	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Neg	4802	427.216	NA	NA	NA	NA
methyl glucopyranoside (alpha + beta)	Xenobiotics	Food Component/Plant	LC/MS Neg	1070	193.0718	NA	NA	NA	NA
methyl-4-hydroxybenzoate sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2873	230.9969	NA	NA	NA	NA
methylnaphthyl sulfate (1)*	Xenobiotics	Chemical	LC/MS Neg	4117	237.0227	NA	NA	NA	NA
methylnaphthyl sulfate (2)*	Xenobiotics	Chemical	LC/MS Neg	4163	237.0227	NA	NA	NA	NA
morphine-3-glucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	2495	460.1613	5484731	NA	C16643	HMDB41936
myristate (14:0)	Lipid	Long Chain Saturated Fatty Acid	LC/MS Neg	5440	227.2017	11005	544-63-8	C06424	HMDB00806
myristoleate (14:1n5)	Lipid	Long Chain Monounsaturated Fatty Acid	LC/MS Neg	5346.9	225.186	5281119	544-64-9	C08322	HMDB02000
N,N,N-trimethyl-alanylproline betaine (TMAP)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Neg	1596	289.1405	NA	NA	NA	NA
N,O-didesmethylvenlafaxine glucuronide	Xenobiotics	Drug - Psychoactive	LC/MS Neg	2639	424.1977	NA	1021933-99-2	NA	HMDB61167
N-(2-furoyl)glycine	Xenobiotics	Food Component/Plant	LC/MS Neg	1525	168.0302	21863	5657-19-2;5657-19-2	NA	HMDB00439
N-acetyl-2-aminooctanoate*	Lipid	Fatty Acid, Amino	LC/MS Neg	3943	200.1292	95555	NA	NA	HMDB59745
N-acetyl-3-methylhistidine*	Amino Acid	Histidine Metabolism	LC/MS Neg	1360	210.0884	193270	37841-04-6	NA	NA
N-acetyl-4-chlorophenylalanine	Xenobiotics	Chemical	LC/MS Neg	3500	240.0433	NA	23434-92-6	NA	NA
N-acetyl-beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Neg	773	130.051	76406	3025-95-4	C01073	NA
N-acetyl-isoputreanine	Amino Acid	Polyamine Metabolism	LC/MS Neg	1050	201.1245	131802901	NA	NA	NA
N-acetylalanine	Amino Acid	Alanine and Aspartate Metabolism	LC/MS Neg	861	130.051	88064	97-69-8	C02847	HMDB00766
N-acetylaspartate (NAA)	Amino Acid	Alanine and Aspartate Metabolism	LC/MS Neg	620.5	174.0408	65065	997-55-7;997-55-7	C01042	HMDB00812
N-acetylcitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Neg	940	216.099	656979	33965-42-3	C15532	HMDB00856
N-acetylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	2325	172.0979	306109	3077-46-1	NA	HMDB61684
N-acetylkynurenine (2)	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2378	249.0881	NA	NA	NA	NA
N-acetylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	2400	172.0979	70912	1188-21-2	C02710	HMDB11756
N-acetylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Neg	1787	190.0543	448580	65-82-7	C02712	HMDB11745
N-acetylphenylalanine	Amino Acid	Phenylalanine Metabolism	LC/MS Neg	2597	206.0823	74839	2018-61-3	C03519	HMDB00512
N-acetylpyrraline	Xenobiotics	Food Component/Plant	LC/MS Neg	2545	295.1299	NA	NA	NA	NA
N-acetyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Neg	800	166.018	159864	NA	NA	NA
N-acetyltheanine	Xenobiotics	Food Component/Plant	LC/MS Neg	1496	215.1037	NA	NA	NA	NA
N-acetylthreonine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Neg	821.6	160.0615	152204	17093-74-2	NA	HMDB62557
N-acetyltryptophan	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2630	245.0932	700653	1218-34-4	C03137	HMDB13713
N-acetyltyrosine	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1680	222.0772	68310	537-55-3	NA	HMDB00866
N-acetylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Neg	1704	158.0823	66789	96-81-1	NA	HMDB11757
N-delta-acetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Neg	858	173.0932	9920500	NA	NA	NA
N-formylanthranilic acid	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2150	164.0353	101399	3342-77-6	C05653	HMDB04089
N-formylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Neg	1543.8	176.0387	439750	4289-98-9	C03145	HMDB01015
N-formylphenylalanine	Amino Acid	Tyrosine Metabolism	LC/MS Neg	2360	192.0666	759256	13200-85-6	NA	NA
N-oleoylserine	Lipid	Endocannabinoid	LC/MS Neg	5600	368.2806	NA	NA	NA	NA
N-oleoyltaurine	Lipid	Endocannabinoid	LC/MS Neg	5610	388.2527	6437033	52514-04-2	NA	NA
N-palmitoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	LC/MS Neg	5580	312.2544	151008	2441-41-0	NA	HMDB13034
N-stearoyltaurine	Lipid	Endocannabinoid	LC/MS Neg	5782	390.2684	168274	63155-80-6	NA	NA
N1-Methyl-2-pyridone-5-carboxamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Neg	1668	151.0513	69698	701-44-0	C05842	HMDB04193
1-methylguanosine	Nucleotide	Purine Metabolism, Guanine containing	LC/MS Neg	1915	296.1	96373	2140-65-0	NA	HMDB01563
N2,N5-diacetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Neg	1367	215.1037	65977	39825-23-5	NA	NA
N2-methylguanosine	Nucleotide	Purine Metabolism, Guanine containing	LC/MS Neg	1988	296.1	3035422	2140-77-4	NA	HMDB05862
N4-acetyl-5-hydroxysulfamethoxazole*	Xenobiotics	Drug - Antibiotic	LC/MS Neg	1745	310.0503	NA	NA	NA	NA
N4-acetylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	LC/MS Neg	2040	284.0888	107461	3768-18-1	NA	HMDB05923
N4-acetylsulfamethoxazole*	Xenobiotics	Drug - Antibiotic	LC/MS Neg	2489	294.0554	65280	NA	C13061,D01601	HMDB13854
N6-acetyllysine	Amino Acid	Lysine Metabolism	LC/MS Neg	1059	187.1088	92832	692-04-6	C02727	HMDB00206
N6-carbamoylthreonyladenosine	Nucleotide	Purine Metabolism, Adenine containing	LC/MS Neg	2164	411.127	161466	24719-82-2	NA	HMDB41623
N6-succinyladenosine	Nucleotide	Purine Metabolism, Adenine containing	LC/MS Neg	940	382.1004	165243	4542-23-8	NA	HMDB00912
naproxen	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	4155	229.087	156391	22204-53-1	C01517	HMDB01923
nicotinurate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Neg	1467	179.0462	68499	583-08-4	C05380	HMDB03269
nisinate (24:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5657	355.2643	11792612	68378-49-4	NA	HMDB02007
nonadecanoate (19:0)	Lipid	Long Chain Saturated Fatty Acid	LC/MS Neg	6068	297.2799	12591	646-30-0	C16535	HMDB00772
nonenedioate (C9:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	935	185.0819	NA	NA	NA	NA
o-cresol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2796	187.0071	11615528	NA	NA	NA
O-desmethyltramadol glucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	2790	424.1977	NA	383891-39-2	NA	NA
o-hydroxyatorvastatin	Xenobiotics	Drug - Metabolic	LC/MS Neg	5015	573.2406	9808225	214217-86-4	NA	NA
O-sulfo-L-tyrosine	Xenobiotics	Chemical	LC/MS Neg	990	260.0234	514186	NA	NA	NA
octadecadienedioate (C18:2-DC)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	4676	309.2071	NA	NA	NA	NA
octadecanedioate (C18)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	5043	313.2384	70095	871-70-5	NA	HMDB00782
octadecenedioate (C18:1-DC)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	4875	311.2228	NA	NA	NA	NA
ofloxacin	Xenobiotics	Drug - Antibiotic	LC/MS Neg	3600	360.1365	4583	82419-36-1	C07321	HMDB01929
oleate/vaccenate (18:1)	Lipid	Long Chain Monounsaturated Fatty Acid	LC/MS Neg	5655	281.2486	NA	NA	NA	NA
oleoyl ethanolamide	Lipid	Endocannabinoid	LC/MS Neg	6450	324.2908	5283454	11-58-0;111-58-0	NA	HMDB02088
olmesartan	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	3747	445.1994	158781	144689-24-7	D05246	HMDB14420
oxalate (ethanedioate)	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	LC/MS Neg	603	88.988	971	144-62-7	C00209	HMDB02329
p-cresol glucuronide*	Amino Acid	Tyrosine Metabolism	LC/MS Neg	2420	283.0823	154035	17680-99-8	NA	HMDB11686
p-cresol sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	2890	187.0071	4615423	3233-57-7	NA	HMDB11635
p-hydroxyatorvastatin	Xenobiotics	Drug - Metabolic	LC/MS Neg	4650	573.2406	9851106	265989-44-4	NA	NA
palmitate (16:0)	Lipid	Long Chain Saturated Fatty Acid	LC/MS Neg	5618	255.233	985	57-10-3	C00249	HMDB00220
palmitoleate (16:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	LC/MS Neg	5475	253.2173	445638	373-49-9	C08362	HMDB03229
palmitoyl ethanolamide	Lipid	Endocannabinoid	LC/MS Neg	6300	298.2752	4671	544-31-0	C16512	HMDB02100
pantoate	Cofactors and Vitamins	Pantothenate and CoA Metabolism	LC/MS Neg	1143	147.0663	439251	470-29-1	C00522	NA
pantoprazole	Xenobiotics	Drug - Gastrointestinal	LC/MS Neg	4398	382.0679	4679	102625-70-7	C11806	HMDB05017
pantothenate (Vitamin B5)	Cofactors and Vitamins	Pantothenate and CoA Metabolism	LC/MS Neg	1498.7	218.1034	6613	137-08-6	C00864	HMDB00210
paraxanthine	Xenobiotics	Xanthine Metabolism	LC/MS Neg	2279	179.0575	4687	611-59-6	C13747	HMDB01860
pelargonate (9:0)	Lipid	Medium Chain Fatty Acid	LC/MS Neg	4798	157.1234	8158	112-05-0	C01601	HMDB00847
pentadecanoate (15:0)	Lipid	Long Chain Saturated Fatty Acid	LC/MS Neg	5521	241.2173	13849	1002-84-2;10002-84-2	C16537	HMDB00826
perfluorooctanoate (PFOA)	Xenobiotics	Chemical	LC/MS Neg	5130	412.9664	9554	NA	NA	HMDB59587
phenol glucuronide	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1800	269.0667	87235	17685-05-1	NA	HMDB60014
phenol sulfate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	2156	172.9914	74426	937-34-8	C02180	HMDB60015
phenylacetate	Amino Acid	Phenylalanine Metabolism	LC/MS Neg	2150	91.0554	999	103-82-2	C07086	HMDB00209
phenylacetylalanine	Peptide	Acetylated Peptides	LC/MS Neg	2684	206.0823	564251	17966-65-3	NA	NA
phenylacetylglutamate	Peptide	Acetylated Peptides	LC/MS Neg	1570	264.0877	11579826	NA	NA	HMDB59772
phenylacetylglycine	Peptide	Acetylated Peptides	LC/MS Neg	2375	192.0666	68144	500-98-1	C05598	HMDB00821
phenylacetylmethionine	Peptide	Acetylated Peptides	LC/MS Neg	3620	266.0856	NA	NA	NA	NA
phenylacetylthreonine	Peptide	Acetylated Peptides	LC/MS Neg	2580	236.0928	NA	NA	NA	NA
phenylacetylvaline	Peptide	Acetylated Peptides	LC/MS Neg	3620	234.1136	3501227	725-67-7	NA	NA
phenyllactate (PLA)	Amino Acid	Phenylalanine Metabolism	LC/MS Neg	2208	165.0557	3848	828-01-3	C05607	HMDB00779
phenylpyruvate	Amino Acid	Phenylalanine Metabolism	LC/MS Neg	2515	163.0401	997	156-06-9	C00166	HMDB00205
phytanate	Xenobiotics	Food Component/Plant	LC/MS Neg	5908	311.2956	26840	14721-66-5	C01607	HMDB00801
prednisolone	Xenobiotics	Drug - Antiinflammatory, Immunosuppressant	LC/MS Neg	4701	359.1864	5755	NA	C07369,D00472	HMDB14998
pregnanediol-3-glucuronide	Lipid	Progestin Steroids	LC/MS Neg	5145	495.2963	123796	1852-49-9	NA	HMDB10318
pregnen-diol disulfate*	Lipid	Pregnenolone Steroids	LC/MS Neg	3868	238.0775	NA	NA	NA	NA
pregnenediol sulfate (C21H34O5S)*	Lipid	Pregnenolone Steroids	LC/MS Neg	5000	397.2054	NA	1247-64-9	NA	NA
pregnenetriol disulfate*	Lipid	Pregnenolone Steroids	LC/MS Neg	3504	246.0749	NA	NA	NA	NA
pregnenetriol sulfate*	Lipid	Pregnenolone Steroids	LC/MS Neg	4749	413.2003	NA	NA	NA	NA
pregnenolone sulfate	Lipid	Pregnenolone Steroids	LC/MS Neg	5100	395.1898	105074	1247-64-9	NA	HMDB00774
pristanate	Lipid	Fatty Acid, Branched	LC/MS Neg	5773	297.2799	123929	1189-37-3	NA	HMDB00795
propionylglycine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	LC/MS Neg	960	130.051	98681	21709-90-0	NA	HMDB00783
propyl 4-hydroxybenzoate sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Neg	3971	259.0282	NA	162338-10-5	NA	NA
pseudouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Neg	1100	243.0623	15047	1445-07-4	C02067	HMDB00767
pyrraline	Xenobiotics	Food Component/Plant	LC/MS Neg	2304	253.1194	122228	74509-14-1	NA	HMDB33143
pyruvate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	LC/MS Neg	732.4	87.0088	1060	127-17-3	C00022	HMDB00243
resveratrol disulfate (1)*	Xenobiotics	Food Component/Plant	LC/MS Neg	2530	192.9889	NA	NA	NA	NA
resveratrol disulfate (2)*	Xenobiotics	Food Component/Plant	LC/MS Neg	2840	192.9889	NA	NA	NA	NA
resveratrol glucuronide (1)*	Xenobiotics	Food Component/Plant	LC/MS Neg	2806	403.1035	NA	NA	NA	NA
resveratrol glucuronide (2)*	Xenobiotics	Food Component/Plant	LC/MS Neg	3422	403.1035	NA	NA	NA	NA
resveratrol sulfate (1)*	Xenobiotics	Food Component/Plant	LC/MS Neg	3250	307.0282	NA	NA	NA	NA
resveratrol sulfate (2)*	Xenobiotics	Food Component/Plant	LC/MS Neg	3665	307.0282	NA	NA	NA	NA
S-(3-hydroxypropyl)mercapturic acid (HPMA)	Xenobiotics	Chemical	LC/MS Neg	1576	220.0649	3371179	23127-40-4	NA	NA
S-adenosylhomocysteine (SAH)	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Neg	1832.4	383.1143	439155	979-92-0	C00021	HMDB00939
S-methylcysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Neg	880	134.0281	24417	1187-84-4	NA	HMDB02108
saccharin	Xenobiotics	Food Component/Plant	LC/MS Neg	2000	181.9917	5143	81-07-2	D01085	HMDB29723
salicyluric glucuronide*	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Neg	1463	370.078	NA	NA	NA	NA
sebacate (C10-DC)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	1788	201.1132	5192	111-20-6	C08277	HMDB00792
sitagliptin	Xenobiotics	Drug - Metabolic	LC/MS Neg	4485	468.1112	11306691	486460-32-6	NA	NA
stearate (18:0)	Lipid	Long Chain Saturated Fatty Acid	LC/MS Neg	5872	283.2643	5281	57-11-4	C01530	HMDB00827
stearidonate (18:4n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5395	275.2017	5312508	111174-40-4	C16300	HMDB06547
sucrose	Carbohydrate	Disaccharides and Oligosaccharides	LC/MS Neg	865	341.1089	5988	57-50-1	C00089	HMDB00258
sulfamethoxazole	Xenobiotics	Drug - Antibiotic	LC/MS Neg	1941	252.0448	5329	NA	D00285,C07315,D00447	HMDB15150
sulfate of piperine metabolite C16H19NO3 (2)*	Xenobiotics	Food Component/Plant	LC/MS Neg	4112	352.086	NA	NA	NA	NA
sulfate of piperine metabolite C16H19NO3 (3)*	Xenobiotics	Food Component/Plant	LC/MS Neg	4200	352.086	NA	NA	NA	NA
sulfate of piperine metabolite C18H21NO3 (1)*	Xenobiotics	Food Component/Plant	LC/MS Neg	4481	378.1017	NA	NA	NA	NA
sulfate of piperine metabolite C18H21NO3 (3)*	Xenobiotics	Food Component/Plant	LC/MS Neg	4630	378.1017	NA	NA	NA	NA
sulfate*	Xenobiotics	Chemical	LC/MS Neg	616	96.9601	1118	14808-79-8	C00059	HMDB01448
sulfociprofloxacin*	Xenobiotics	Drug - Antibiotic	LC/MS Neg	2340	410.0828	128781	NA	NA	NA
tadalafil	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	4898	388.1303	4687521	171596-29-5	NA	NA
tartarate	Xenobiotics	Food Component/Plant	LC/MS Neg	615.3	149.0092	444305	87-69-4;6106-24-7	C00898	HMDB00956
tartronate (hydroxymalonate)	Xenobiotics	Food Component/Plant	LC/MS Neg	610	118.9986	45	80-69-3	C02287	HMDB35227
tauro-beta-muricholate	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	4774	514.2844	168408	25696-60-0	NA	HMDB00932
taurochenodeoxycholate	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	5250	498.2895	387316	6009-98-9	C05465	HMDB00951
taurochenodeoxycholic acid 3-sulfate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4809	288.6195	NA	NA	NA	HMDB02486
taurocholate	Lipid	Primary Bile Acid Metabolism	LC/MS Neg	5150	514.2844	6675	145-42-6	C05122	HMDB00036
taurocholenate sulfate*	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4750	279.6142	NA	NA	NA	NA
taurodeoxycholate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5257.4	498.2895	2733768	207737-97-1	C05463	HMDB00896
taurodeoxycholic acid 3-sulfate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	4850	288.6195	NA	NA	NA	NA
taurolithocholate 3-sulfate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5027	280.6221	440071	64936-83-0	C03642	HMDB02580
tauroursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	LC/MS Neg	5025	498.2895	9848818	14605-22-2	NA	HMDB00874
tetradecadienedioate (C14:2-DC)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	3148	253.1445	NA	NA	NA	NA
tetradecadienoate (14:2)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	LC/MS Neg	5292	223.1704	5312409	39039-37-7	NA	HMDB00560
tetradecanedioate (C14)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	3985	257.1758	13185	821-38-5	NA	HMDB00872
THC carboxylic acid	Xenobiotics	Drug - Psychoactive	LC/MS Neg	5263	343.1915	107885	NA	NA	NA
THC carboxylic acid glucuronide	Xenobiotics	Drug - Psychoactive	LC/MS Neg	5224	519.2236	NA	NA	NA	NA
thymol sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	4410	229.054	NA	89-83-8	C09908	HMDB01878
thyroxine	Amino Acid	Tyrosine Metabolism	LC/MS Neg	4808	775.6794	5819	51-48-9	C01829	HMDB01918
topiramate	Xenobiotics	Drug - Neurological	LC/MS Neg	4021	338.0915	5284627	97240-79-4	C07502	HMDB05034
trans-2-hexenoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	LC/MS Neg	2707	170.0823	NA	NA	NA	NA
trans-3,4-methyleneheptanoate	Xenobiotics	Food Component/Plant	LC/MS Neg	3807	141.0921	NA	NA	NA	NA
trans-3,4-methyleneheptanoylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	LC/MS Neg	4096	346.1871	NA	NA	NA	NA
tridecenedioate (C13:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Neg	3051	241.1445	NA	NA	NA	NA
trimethoprim	Xenobiotics	Drug - Antibiotic	LC/MS Neg	3637	289.1306	5578	738-70-5	C01965,D00145	HMDB14583
tryptophan	Amino Acid	Tryptophan Metabolism	LC/MS Neg	2291	203.0826	6305	73-22-3	C00078	HMDB00929
tyramine O-sulfate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1565	216.0336	153005	30223-92-8	NA	HMDB06409
tyrosine	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1322	180.0666	6057	60-18-4	C00082	HMDB00158
umbelliferone sulfate	Xenobiotics	Food Component/Plant	LC/MS Neg	2440	240.9812	129659	69526-88-1	NA	NA
urate	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	LC/MS Neg	757.1	167.0211	1175	69-93-2;120K5305	C00366	HMDB00289
uric acid ribonucleoside*	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	LC/MS Neg	1200	299.0633	164933	2124-54-1	NA	NA
uridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Neg	1457.6	243.0623	6029	58-96-8	C00299	HMDB00296
Urolithin B glucuronide	Xenobiotics	Bacterial/Fungal	LC/MS Neg	3384	387.0722	NA	NA	NA	HMDB41787
valerate (5:0)	Lipid	Short Chain Fatty Acid	LC/MS Neg	1718	101.0608	7991	109-52-4	C00803	HMDB00892
valproate (2-propylpentanoate)	Xenobiotics	Drug - Neurological	LC/MS Neg	3885.6	143.1078	3121	99-66-1	C07185	HMDB01877
valproic acid glucuronide	Xenobiotics	Drug - Neurological	LC/MS Neg	4122	319.1398	88111	NA	NA	HMDB00901
vanillactate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1625	211.0612	160637	2475-56-1	NA	HMDB00913
vanillic acid glycine	Xenobiotics	Food Component/Plant	LC/MS Neg	1682	224.0564	3083688	NA	NA	HMDB60026
vanillic alcohol sulfate	Amino Acid	Tyrosine Metabolism	LC/MS Neg	1808	233.0125	NA	754920-02-0	NA	NA
vanillylmandelate (VMA)	Amino Acid	Tyrosine Metabolism	LC/MS Neg	941	197.0456	1245	55-10-7	C05584	HMDB00291
warfarin	Xenobiotics	Drug - Cardiovascular	LC/MS Neg	3790	307.0976	NA	5543-57-7	C01541	HMDB01935
xanthosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	LC/MS Neg	1075	283.0684	64959	146-80-5	C01762	HMDB00299
xanthurenate	Amino Acid	Tryptophan Metabolism	LC/MS Neg	1476	204.0302	5699	59-007	C02470	HMDB00881
