metabolite_name	SUPER.PATHWAY	SUB.PATHWAY	PLATFORM	RI	MASS	PUBCHEM	CAS	KEGG	HMDB
(2-butoxyethoxy)acetic acid	Xenobiotics	Chemical	LC/MS Pos Early	3177	177.1121	106312	NA	NA	NA
(R)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	LC/MS Pos Early	2400	248.1493	53481617	NA	NA	HMDB13127
(S)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	LC/MS Pos Early	2340	248.1493	NA	NA	NA	NA
(S)-a-amino-omega-caprolactam	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2378	129.1022	439823	21568-87-6	C05328	NA
1-methyl-4-imidazoleacetate	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2064	141.0659	75810	2625-49-2	C05828	HMDB02820
1-methyl-5-imidazoleacetate	Amino Acid	Histidine Metabolism	LC/MS Pos Early	1989	141.0659	6451814	4200-48-0	NA	HMDB04988
1-methylguanidine	Amino Acid	Guanidino and Acetamido Metabolism	LC/MS Pos Early	2149	74.0713	10111	22661-87-6	C02294	HMDB01522
1-methylnicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Pos Early	1940	137.0709	457	1005-24-9	C02918	HMDB00699
1-methylurate	Xenobiotics	Xanthine Metabolism	LC/MS Pos Early	1461	183.0513	69726	708-79-2	C16359	HMDB03099
1-methylxanthine	Xenobiotics	Xanthine Metabolism	LC/MS Pos Early	1500	167.0564	80220	6136-37-4	C16358	HMDB10738
1-ribosyl-imidazoleacetate*	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2006	259.0925	5117448	29605-99-0	C05131	HMDB02331
2'-O-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	LC/MS Pos Early	2411	258.1085	150971	2140-72-9	NA	NA
2,3-dihydroxypyridine	Xenobiotics	Food Component/Plant	LC/MS Pos Early	1420	112.0393	28115	16867-04-2	NA	NA
2-aminobutyrate	Amino Acid	Glutathione Metabolism	LC/MS Pos Early	2059	104.0706	439691	1492-24-6	C02261	HMDB00650
2-aminoheptanoate	Lipid	Fatty Acid, Amino	LC/MS Pos Early	3160	146.1176	227939	1115-90-8	NA	NA
2-furoylcarnitine	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2672	256.118	NA	NA	NA	NA
2-hydroxyglutarate	Lipid	Fatty Acid, Dicarboxylate	LC/MS Pos Early	958	131.0339	43	40951-21-1	C02630	HMDB0059655
2-methylbutyrylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	3050	246.17	6426901	31023-25-3	NA	HMDB00378
2-oxoarginine*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	1760	174.0873	558	663193	C03771	HMDB04225
2-piperidinone	Xenobiotics	Food Component/Plant	LC/MS Pos Early	1675	100.0757	12665	675-20-7	NA	HMDB11749
2-pyrrolidinone	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	1262	86.06	12025	616-45-5	NA	HMDB02039
3-(cystein-S-yl)acetaminophen*	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Pos Early	2420	271.0747	5233914	NA	NA	NA
3-amino-2-piperidone	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	2065	115.0866	5200225	1892-22-4	NA	HMDB00323
3-aminoisobutyrate	Nucleotide	Pyrimidine Metabolism, Thymine containing	LC/MS Pos Early	2190	104.0706	64956	10569-72-9;214139-20-5	C05145	HMDB03911
3-hydroxyhexanoylcarnitine (1)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	LC/MS Pos Early	2918	276.1806	NA	NA	NA	NA
3-hydroxypyridine glucuronide	Xenobiotics	Chemical	LC/MS Pos Early	1657	272.0765	NA	NA	NA	NA
3-hydroxystachydrine*	Xenobiotics	Food Component/Plant	LC/MS Pos Early	1049	160.0968	442640	NA	NA	NA
3-methoxytyrosine	Amino Acid	Tyrosine Metabolism	LC/MS Pos Early	2555	212.0917	1670	300-48-1	NA	HMDB01434
3-methylcrotonylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	1980	158.0812	169485	33008-07-0	NA	HMDB00459
3-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	LC/MS Pos Early	2176	258.1085	159649	21028-20-6	NA	NA
3-methylglutarylcarnitine (2)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	2687	290.1598	128145	NA	NA	HMDB00552
3-phosphoglycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	LC/MS Pos Early	590	187.0002	724	80731-10-8	C00597	HMDB00807
3-ureidopropionate	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Pos Early	875	133.0608	111	462-88-4	C02642	HMDB00026
4-acetamidophenol	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Pos Early	1670	152.0706	1983	103-90-2	C06804	HMDB01859
4-guanidinobutanoate	Amino Acid	Guanidino and Acetamido Metabolism	LC/MS Pos Early	2320	146.0924	500	463-003;463-00-3	C01035	HMDB03464
4-hydroxyglutamate	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	1141	164.0554	439902	2485-33-8	C03079	HMDB01344
4-hydroxyphenylacetatoylcarnitine	Amino Acid	Tyrosine Metabolism	LC/MS Pos Early	2730	296.1493	NA	NA	NA	NA
4-imidazoleacetate	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2055	127.0502	96215	645-65-8	C02835	HMDB02024
5-(galactosylhydroxy)-L-lysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2755	325.1606	123986	32448-36-5	NA	NA
5-hydroxylysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2790	163.1077	1029	13204-98-3	C16741	HMDB00450
5-hydroxymethyl-2-furoylcarnitine*	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2471	286.1285	NA	NA	NA	NA
5-methylthioadenosine (MTA)	Amino Acid	Polyamine Metabolism	LC/MS Pos Early	2752	298.0968	439176	2457-80-9	C00170	HMDB01173
5-methylthioribose	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	790	181.0529	494	23656-67-9	NA	HMDB01087
7-methylxanthine	Xenobiotics	Xanthine Metabolism	LC/MS Pos Early	1350	167.0564	68374	552-62-5	C16353	HMDB01991
8-methoxykynurenate	Amino Acid	Tryptophan Metabolism	LC/MS Pos Early	2574	220.0604	76230	2929-14-8	C05830	HMDB60426
acetylcarnitine (C2)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	LC/MS Pos Early	2282	204.123	1	5080-50-2	C02571	HMDB00201
adenine	Nucleotide	Purine Metabolism, Adenine containing	LC/MS Pos Early	2221	136.0618	190	73-24-5	C00147	HMDB00034
AMP	Nucleotide	Purine Metabolism, Adenine containing	LC/MS Pos Early	1013	348.0704	6083	149022-20-8	C00020	HMDB00045
adipoylcarnitine (C6-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	LC/MS Pos Early	2570	290.1598	71296139	NA	NA	HMDB61677
alanine	Amino Acid	Alanine and Aspartate Metabolism	LC/MS Pos Early	1700	90.055	5950	56-41-7	C00041	HMDB00161
alliin	Xenobiotics	Food Component/Plant	LC/MS Pos Early	1470	178.0532	87310	556-27-4	C08265	HMDB33592
alpha-hydroxymetoprolol	Xenobiotics	Drug - Cardiovascular	LC/MS Pos Early	2900	284.1856	114962	56392-16-6	NA	HMDB60994
anserine	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2924	241.1295	112072	10030-52-1	C01262	HMDB00194
anthranilate	Amino Acid	Tryptophan Metabolism	LC/MS Pos Early	2606	138.055	227	118-92-3	C00108	HMDB01123
argininate*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	2150	176.103	160437	157-07-3	NA	HMDB03148
arginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	2825	175.119	232	1119-34-2	C00062	HMDB00517
ascorbate (Vitamin C)	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	LC/MS Pos Early	770	177.0394	54670067	134-03-2	C00072	HMDB00044
asparagine	Amino Acid	Alanine and Aspartate Metabolism	LC/MS Pos Early	1225	133.0608	6267	70-47-3	C00152	HMDB00168
aspartate	Amino Acid	Alanine and Aspartate Metabolism	LC/MS Pos Early	1165	134.0448	5960	56-84-8	C00049	HMDB00191
atenolol	Xenobiotics	Drug - Cardiovascular	LC/MS Pos Early	2668	267.1703	2249	29122-68-7	D00235	HMDB01924
Benazeprilat	Xenobiotics	Drug - Cardiovascular	LC/MS Pos Early	3324	397.1758	5463984	NA	D03077	HMDB60582
benzoylcarnitine*	Xenobiotics	Chemical	LC/MS Pos Early	3041	266.1387	NA	105450-08-6	NA	NA
benzoylecgonine	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Pos Early	3061	290.1387	442997	519-09-5	C10847	HMDB41836
beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Pos Early	1905	90.055	239	56-41-7;107-95-9	C00099	HMDB00056
beta-guanidinopropanoate	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2145	132.0768	67701	353-09-3	C03065	HMDB13222
beta-hydroxyisovaleroylcarnitine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	2584	262.1649	NA	99159-87-2	NA	NA
betaine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Pos Early	1064	118.0863	247	107-43-7	C00719	HMDB00043
betonicine	Xenobiotics	Food Component/Plant	LC/MS Pos Early	1012	160.0968	164642	515-25-3	C08269	HMDB29412
butyrylcarnitine (C4)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	LC/MS Pos Early	2860	232.1543	439829	25576-40-3	C02862	HMDB02013
caffeine	Xenobiotics	Xanthine Metabolism	LC/MS Pos Early	2106	195.0877	2519	58-08-2	C07481	HMDB01847
carbamazepine 10,11-epoxide*	Xenobiotics	Drug - Neurological	LC/MS Pos Early	3125	253.0972	2555	36507-30-9	C07496	HMDB60658
carboxyethyl-GABA	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	2085	176.0917	2572	908055	NA	HMDB02201
carnitine	Lipid	Carnitine Metabolism	LC/MS Pos Early	1978	162.1125	10917	461-05-2	C00318	HMDB00062
carnosine	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2942	227.1139	439224	305-84-0	C00386	HMDB00033
choline	Lipid	Phospholipid Metabolism	LC/MS Pos Early	1961	104.107	305	67-48-1	C00114	HMDB00097
phosphocholine	Lipid	Phospholipid Metabolism	LC/MS Pos Early	700	184.0733	1014	72556-74-2	C00588	HMDB01565
citrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	1520	176.103	9750	372-75-8	C00327	HMDB00904
cotinine	Xenobiotics	Tobacco Metabolite	LC/MS Pos Early	2213	177.1022	854019	486-56-6	NA	HMDB01046
cotinine N-oxide	Xenobiotics	Tobacco Metabolite	LC/MS Pos Early	1377	193.0972	9815514	36508-80-2	NA	HMDB01411
creatinine	Amino Acid	Creatine Metabolism	LC/MS Pos Early	2055	114.0662	588	60-27-5	C00791	HMDB00562
cyclo(gly-pro)	Peptide	Dipeptide	LC/MS Pos Early	1349	155.0815	126154	3705-27-9	NA	NA
cys-gly, oxidized	Amino Acid	Glutathione Metabolism	LC/MS Pos Early	2947	355.0741	333293	7729-20-6	NA	NA
cystathionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	2270	223.0747	439258	535-34-2	C02291	HMDB00099
cysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	1475	122.027	5862	52-90-4;56-89-3	C00097	HMDB00574
cysteine-glutathione disulfide	Amino Acid	Glutathione Metabolism	LC/MS Pos Early	2465	427.0952	4247235	13081-14-6	NA	HMDB00656
cysteinylglycine	Amino Acid	Glutathione Metabolism	LC/MS Pos Early	2132	179.0485	439498	19246-18-5	C01419	HMDB00078
cysteinylglycine disulfide*	Amino Acid	Glutathione Metabolism	LC/MS Pos Early	2547	298.0526	NA	70555-24-7	NA	HMDB00709
cystine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	2000	241.0311	67678	56-89-3	C00491	HMDB00192
cytosine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	LC/MS Pos Early	2060	112.0505	597	71-30-7	C00380	HMDB00630
deoxycarnitine	Lipid	Carnitine Metabolism	LC/MS Pos Early	2052	146.1176	134	6249-56-5	C01181	HMDB01161
dexpanthenol	Xenobiotics	Chemical	LC/MS Pos Early	1740	206.1387	4678	16485-10-2	D03726	HMDB04231
dimethyl sulfone	Xenobiotics	Chemical	LC/MS Pos Early	832	95.0161	6213	67-71-0	C11142	HMDB04983
dimethylarginine (ADMA + SDMA)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	2850	203.1503	123831	102783-24-4	C03626	HMDB01539
dimethylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Pos Early	1104	104.0706	673	1118-68-9	C01026	HMDB00092
dimethylguanidino valeric acid (DMGV)*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	1891	202.1186	NA	NA	NA	NA
doxycycline	Xenobiotics	Drug - Antibiotic	LC/MS Pos Early	3350	445.1606	NA	24390-14-5	NA	NA
doxylamine	Xenobiotics	Drug - Respiratory	LC/MS Pos Early	3299	271.1805	3162	562-10-7	NA	HMDB01936
ectoine	Xenobiotics	Chemical	LC/MS Pos Early	1980	143.0815	126041	96702-03-3	C06231	NA
EDTA	Xenobiotics	Chemical	LC/MS Pos Early	875	293.098	6049	60-00-4	C00284	HMDB15109
formiminoglutamate	Amino Acid	Histidine Metabolism	LC/MS Pos Early	1880	175.0713	439233	816-90-0	C00439	HMDB00854
fructosyllysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2784	309.1656	123708	21291-40-7	NA	NA
gamma-carboxyglutamate	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	903	192.0503	40772	56271-99-9	NA	HMDB41900
gamma-glutamyl-2-aminobutyrate	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	2380	233.1132	NA	16869-42-4	NA	NA
gamma-glutamyl-alpha-lysine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	2784	276.1554	65254	NA	NA	NA
gamma-glutamylalanine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	1986	219.0976	440103	5875-41-2	NA	HMDB29142
gamma-glutamylcitrulline*	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	1644	305.1456	NA	NA	NA	NA
gamma-glutamylglutamate	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	1775	277.103	92865	1116-22-9	C05282	HMDB11737
gamma-glutamylglutamine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	1430	276.119	150914	10148-81-9	C05283	HMDB11738
gamma-glutamylglycine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	1535	205.0819	165527	1948-29-4	NA	HMDB11667
gamma-glutamylhistidine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	2740	285.1194	7017195	37460-15-4	NA	NA
gamma-glutamylisoleucine*	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	2940	261.1445	14253342	NA	NA	HMDB11170
gamma-glutamylleucine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	2991	261.1445	151023	2566-39-4	NA	HMDB11171
gamma-glutamylmethionine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	2640	279.1009	7009567	17663-87-5	NA	HMDB29155
gamma-glutamylthreonine	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	1750	249.1081	76078708	5652-48-2	NA	HMDB29159
gamma-glutamyltryptophan	Peptide	Gamma-glutamyl Amino Acid	LC/MS Pos Early	2975	334.1398	3989307	66471-20-3	NA	HMDB29160
glutamate	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	1500	148.0604	611	56-86-0	C00025	HMDB00148
glutamine	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	1291	147.0764	5961	56-85-9	C00064	HMDB00641
glutarylcarnitine (C5-DC)	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2393	276.1442	71464488	102636-82-8	NA	HMDB13130
glutathione, oxidized (GSSG)	Amino Acid	Glutathione Metabolism	LC/MS Pos Early	2667	307.0833	65359	103239-24-3	C00127	HMDB03337
glycerol 3-phosphate	Lipid	Glycerolipid Metabolism	LC/MS Pos Early	580	173.021	754	29849-82-9	C00093	HMDB00126
glycerophosphoethanolamine	Lipid	Phospholipid Metabolism	LC/MS Pos Early	659	216.0632	123874	33049-08-0	C01233	HMDB00114
glycerophosphoglycerol	Lipid	Glycerolipid Metabolism	LC/MS Pos Early	520	247.0577	439964	NA	C03274	NA
glycerophosphorylcholine (GPC)	Lipid	Phospholipid Metabolism	LC/MS Pos Early	672	258.1101	71920	28319-77-9	C00670	HMDB00086
glycine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Pos Early	1375	76.0393	750	56-40-6	C00037	HMDB00123
glycylleucine	Peptide	Dipeptide	LC/MS Pos Early	3059	189.1234	92843	869-19-2	C02155	HMDB00759
guaifenesin	Xenobiotics	Drug - Respiratory	LC/MS Pos Early	2656	199.0965	3516	93-14-1	D00337	HMDB04998
guanidinosuccinate	Amino Acid	Guanidino and Acetamido Metabolism	LC/MS Pos Early	1892	176.0666	97856	6133-30-8	C03139	HMDB03157
hexanoylcarnitine (C6)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	LC/MS Pos Early	3358	260.1856	6426853	6920-35-0	NA	HMDB00705
histidine betaine (hercynine)*	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2094	198.1237	3083620	534-30-5	NA	NA
homoarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	2882	189.1346	9085	156-86-5	C01924	HMDB00670
homostachydrine*	Xenobiotics	Food Component/Plant	LC/MS Pos Early	1750	158.1176	441447	1195-94-4	C08283	HMDB33433
hydroxy-N6,N6,N6-trimethyllysine*	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2759	205.1547	NA	NA	NA	NA
hydroxyasparagine	Amino Acid	Alanine and Aspartate Metabolism	LC/MS Pos Early	1149	149.0557	97663	NA	C03124	HMDB32332
hydroxycotinine	Xenobiotics	Tobacco Metabolite	LC/MS Pos Early	2030	193.0972	10219774	34834-67-8	NA	HMDB01390
imidazole lactate	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2040	157.0608	793	14403-45-3	C05568	HMDB02320
imidazole propionate	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2263	141.0659	70630	1074-59-5	NA	HMDB02271
iminodiacetate (IDA)	Xenobiotics	Chemical	LC/MS Pos Early	830	134.0448	8897	142-73-4	C19911	HMDB11753
indoleacetoylcarnitine*	Amino Acid	Tryptophan Metabolism	LC/MS Pos Early	3114	319.1652	NA	NA	NA	NA
indolin-2-one	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2575	134.06	321710	59-48-3	C12312	NA
isobutyrylcarnitine (C4)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	2810	232.1543	168379	25518-49-4	NA	HMDB00736
isoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	2800	132.1019	6306	73-32-5	C00407	HMDB00172
isovalerylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	3085	246.17	6426851	31023-24-2	NA	HMDB00688
kynurenate	Amino Acid	Tryptophan Metabolism	LC/MS Pos Early	2385	190.0499	3845	492-27-3	C01717	HMDB00715
lanthionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	1730	209.0591	98504	468821	NA	NA
leucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	2864	132.1019	6106	61-90-5	NA	NA
leucylalanine	Peptide	Dipeptide	LC/MS Pos Early	2801	203.139	259321	7298-84-2	NA	HMDB28922
leucylglycine	Peptide	Dipeptide	LC/MS Pos Early	2778	189.1234	79070	686-50-0	NA	HMDB28929
levetiracetam	Xenobiotics	Drug - Neurological	LC/MS Pos Early	1925	171.1128	5284583	102767-28-2	D00709,C07841	NA
levulinoylcarnitine	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2520	260.1493	NA	NA	NA	NA
lysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2850	147.1128	5962	56-87-1	C00047	HMDB00182
meprobamate	Xenobiotics	Drug - Psychoactive	LC/MS Pos Early	2994	219.1339	4064	57-53-4	D00376	HMDB14515
metformin	Xenobiotics	Drug - Metabolic	LC/MS Pos Early	2817	130.1087	4091	1115-70-4	C07151	HMDB01921
methamphetamine	Xenobiotics	Drug - Neurological	LC/MS Pos Early	3202	150.1277	10836	33817-09-3	C07164	HMDB15517
methionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	2526	150.0583	6137	63-68-3	C00073	HMDB00696
methionine sulfone	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	1250	182.0482	69961	820-10-0	NA	NA
methionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	1272	166.0533	158980	3226-65-1	C02989	HMDB02005
methyl indole-3-acetate	Xenobiotics	Food Component/Plant	LC/MS Pos Early	3380	190.0863	74706	1912-33-0	NA	HMDB29738
methylphosphate	Nucleotide	Purine and Pyrimidine Metabolism	LC/MS Pos Early	544	112.9998	13130	7023-27-0	NA	HMDB61711
methylsuccinoylcarnitine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	2589	276.1442	NA	NA	NA	NA
metoprolol	Xenobiotics	Drug - Cardiovascular	LC/MS Pos Early	3312	268.1907	4171	56392-17-7	D02358	HMDB01932
metoprolol acid metabolite*	Xenobiotics	Drug - Cardiovascular	LC/MS Pos Early	2950	268.1543	62936	56392-14-4	NA	NA
metronidazole	Xenobiotics	Drug - Antibiotic	LC/MS Pos Early	2046	172.0717	4173	73334-05-1	D00409	HMDB15052
minocyclin	Xenobiotics	Drug - Antibiotic	LC/MS Pos Early	3318	458.1922	NA	10118-90-8	D05045,C07225	HMDB15152
N('1)-acetylspermidine	Amino Acid	Polyamine Metabolism	LC/MS Pos Early	3075	188.1757	496	14278-49-0	C00612	HMDB01276
N,N,N-trimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2186	160.1332	14274897	NA	NA	NA
N,N-dimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2290	146.1176	NA	NA	NA	NA
N,N-dimethylalanine	Amino Acid	Alanine and Aspartate Metabolism	LC/MS Pos Early	1370	118.0863	5488191	2812-31-9	NA	NA
N-acetyl sulfapyridine	Xenobiotics	Drug - Antibiotic	LC/MS Pos Early	2146	292.075	58638	19077-98-6	NA	NA
N-acetyl-1-methylhistidine*	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2100	212.1028	53859791	NA	NA	NA
N-acetyl-aspartyl-glutamate (NAAG)	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	1035	305.098	5255	3106-85-2	C12270	HMDB01067
N-acetylalliin	Xenobiotics	Food Component/Plant	LC/MS Pos Early	1348	220.0638	NA	NA	NA	NA
N-acetylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	2245	217.1295	67427	155-84-0	C02562	HMDB04620
N-acetylasparagine	Amino Acid	Alanine and Aspartate Metabolism	LC/MS Pos Early	785	175.0713	99715	4033-40-3	NA	HMDB06028
N-acetylglucosamine/N-acetylgalactosamine	Carbohydrate	Aminosugar Metabolism	LC/MS Pos Early	715	222.0972	NA	NA	NA	NA
N-acetylglucosaminylasparagine	Carbohydrate	Aminosugar Metabolism	LC/MS Pos Early	1212	336.1402	123826	2776-93-4	C04540	HMDB00489
N-acetylglutamate	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	1050	190.071	70914	1430871	C00624	HMDB01138
N-acetylhistamine	Amino Acid	Histidine Metabolism	LC/MS Pos Early	2287	154.0975	69602	673-49-4	C05135	HMDB13253
N-acetylneuraminate	Carbohydrate	Aminosugar Metabolism	LC/MS Pos Early	660	310.1133	439197	131-48-6	C00270	HMDB00230
N-acetylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	1695	158.0812	322640	1074-79-9	NA	NA
N-acetylputrescine	Amino Acid	Polyamine Metabolism	LC/MS Pos Early	2230	131.1179	122356	18233-70-0	C02714	HMDB02064
N-methylpipecolate	Xenobiotics	Bacterial/Fungal	LC/MS Pos Early	1932	144.1019	11286529	41447-17-0	NA	NA
N-methylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	1335	130.0863	557	475-11-6	NA	NA
1-methyladenosine	Nucleotide	Purine Metabolism, Adenine containing	LC/MS Pos Early	2120	282.1197	27476	15763-06-1	C02494	HMDB03331
N1-methylinosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	LC/MS Pos Early	1430	283.1037	65095	20245-33-4	NA	HMDB02721
N2,N2-dimethylguanosine	Nucleotide	Purine Metabolism, Guanine containing	LC/MS Pos Early	2210	312.1303	92919	2140-67-2	NA	HMDB04824
N2-acetyl,N6,N6-dimethyllysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2172	217.1547	NA	NA	NA	NA
N2-acetyl,N6-methyllysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2168	203.139	NA	NA	NA	NA
N6,N6,N6-trimethyllysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2825	189.1598	440120	23284-33-5	C03793	HMDB01325
N6,N6-dimethyllysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2831	175.1441	193344	2259-86-1	C05545	HMDB13287
N6-methyllysine	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2831	161.1285	164795	1188-07-4	C02728	HMDB02038
nicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Pos Early	1942	123.0553	936	98-92-0	C00153	HMDB01406
nicotinamide N-oxide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Pos Early	877	139.0502	72661	1986-81-8	NA	HMDB02730
nicotinate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Pos Early	1673	124.0393	938	59-67-6	C00253	HMDB01488
nicotinate ribonucleoside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Pos Early	1536	256.0816	161234	2625-49-2	C05841	HMDB06809
nicotine	Xenobiotics	Tobacco Metabolite	LC/MS Pos Early	2883	163.123	89594	54-11-5	C00745	HMDB01934
norbenzoylecgonine*	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Pos Early	3176	276.123	74765378	NA	NA	NA
norcotinine	Xenobiotics	Tobacco Metabolite	LC/MS Pos Early	2156	163.0866	413	17114-40-8	NA	HMDB01297
O-desmethyltramadol	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Pos Early	3045	250.1802	130829	73986-53-5	NA	HMDB60997
olanzapine	Xenobiotics	Drug - Psychoactive	LC/MS Pos Early	3394	313.1482	4585	132539-06-1	C07322	HMDB05012
ornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	2800	133.0972	6262	3184-13-2	C00077	HMDB03374
phenylacetylcarnitine	Peptide	Acetylated Peptides	LC/MS Pos Early	3092	280.1543	101724840	287108-21-8	NA	NA
phenylacetylglutamine	Peptide	Acetylated Peptides	LC/MS Pos Early	2145	265.1183	92258	28047-15-6	C04148	HMDB06344
phenylalanine	Amino Acid	Phenylalanine Metabolism	LC/MS Pos Early	2878	166.0863	6140	63-91-2	C00079	HMDB00159
phenylalanylalanine	Peptide	Dipeptide	LC/MS Pos Early	2909	237.1234	5488196	3918-87-4	NA	NA
phenylalanylglycine	Peptide	Dipeptide	LC/MS Pos Early	2898	223.1077	98207	721-90-4	NA	HMDB28995
phenylpropanolamine	Xenobiotics	Drug - Respiratory	LC/MS Pos Early	3034	152.107	26934	154-41-6	C07911	HMDB01942
phosphate	Energy	Oxidative Phosphorylation	LC/MS Pos Early	576	98.9842	1061	7664-38-2	C00009	HMDB01429
phosphoethanolamine (PE)	Lipid	Phospholipid Metabolism	LC/MS Pos Early	700	142.0264	1015	1071-23-4	C00346	HMDB00224
picolinate	Amino Acid	Tryptophan Metabolism	LC/MS Pos Early	910	124.0393	1018	98-98-6	C10164	HMDB02243
picolinoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	LC/MS Pos Early	1945	181.0608	11788622	5616-29-5	NA	HMDB59766
pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	LC/MS Pos Early	2773	304.1755	NA	NA	NA	NA
pipecolate	Amino Acid	Lysine Metabolism	LC/MS Pos Early	2200	130.0863	849	4043-87-2	C00408	HMDB00070
pregabalin	Xenobiotics	Drug - Neurological	LC/MS Pos Early	3123	160.1332	4715169	148553-50-8	NA	NA
prolylhydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	2128	229.1183	11673055	18684-24-7	NA	HMDB06695
proline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	1603	116.0706	145742	147-85-3	C00148	HMDB00162
prolylglycine	Peptide	Dipeptide	LC/MS Pos Early	2136	173.0921	6426709	2578-57-6	NA	HMDB11178
propionylcarnitine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	LC/MS Pos Early	2590	218.1387	107738	17298-37-2	C03017	HMDB00824
pseudoephedrine	Xenobiotics	Drug - Respiratory	LC/MS Pos Early	3041	166.1226	7028	90-82-4	C02765	HMDB01943
pyridoxal	Cofactors and Vitamins	Vitamin B6 Metabolism	LC/MS Pos Early	2343	168.0655	1050	65-22-5	C00250	HMDB01545
pyridoxine (Vitamin B6)	Cofactors and Vitamins	Vitamin B6 Metabolism	LC/MS Pos Early	2442	170.0812	1054	58-56-0	C00314	HMDB02075
pyroglutamine*	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	1900	129.0659	134508	2353-44-8	NA	NA
quinine	Xenobiotics	Drug - Antibiotic	LC/MS Pos Early	3378	325.1911	2728270	130-95-0	NA	NA
quinolinate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Pos Early	845	168.0291	1066	89-00-9	C03722	HMDB00232
ranitidine	Xenobiotics	Drug - Gastrointestinal	LC/MS Pos Early	2910	315.1485	3001055	66357-59-3	D00422	HMDB01930
ranitidine N-oxide*	Xenobiotics	Drug - Gastrointestinal	LC/MS Pos Early	2926	331.1435	3033888	NA	NA	NA
ritalinic acid	Xenobiotics	Drug - Neurological	LC/MS Pos Early	3207	220.1332	86863	19395-41-6	NA	HMDB42008
S-1-pyrroline-5-carboxylate	Amino Acid	Glutamate Metabolism	LC/MS Pos Early	1528	114.055	1196	2906-39-0	C04322	HMDB01301
S-allylcysteine	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2690	162.0583	98280	21593-77-1	NA	HMDB34323
S-carboxyethylcysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	1785	194.0482	NA	4033-46-9	NA	NA
S-methylcysteine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	900	152.0376	82142	6853-87-8	NA	HMDB29432
S-methylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	2555	164.074	458	582174	C05319	HMDB38670
sarcosine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Pos Early	1280	90.055	1088	107-97-1	C00213	HMDB00271
serine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Pos Early	1239	106.0499	5951	56-45-1	C00065	HMDB00187
serotonin	Amino Acid	Tryptophan Metabolism	LC/MS Pos Early	2550	177.1022	5202	153-98-0	C00780	HMDB00259
spermidine	Amino Acid	Polyamine Metabolism	LC/MS Pos Early	3355	146.1652	1102	124-20-9	C00315	HMDB01257
stachydrine	Xenobiotics	Food Component/Plant	LC/MS Pos Early	1440	144.1019	115244	4136-37-2	C10172	HMDB04827
suberoylcarnitine (C8-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	LC/MS Pos Early	2964	318.1911	NA	NA	NA	NA
succinylcarnitine (C4-DC)	Energy	TCA Cycle	LC/MS Pos Early	2291	262.1285	71464481	256928-74-2	NA	HMDB61717
taurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Pos Early	660	126.022	1123	107-35-7	C00245	HMDB00251
tetramisole	Xenobiotics	Drug - Antibiotic	LC/MS Pos Early	2993	205.0791	3913	5086-74-8	NA	NA
theanine	Xenobiotics	Food Component/Plant	LC/MS Pos Early	2180	175.1077	439378	3081-61-6	C01047	HMDB34365
theobromine	Xenobiotics	Xanthine Metabolism	LC/MS Pos Early	1600	181.072	5429	83-67-0	C07480	HMDB02825
theophylline	Xenobiotics	Xanthine Metabolism	LC/MS Pos Early	1870	181.072	2153	58-55-9	C07130	HMDB01889
thioproline	Xenobiotics	Chemical	LC/MS Pos Early	1250	134.027	93176	34592-47-4	NA	NA
threonine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Pos Early	1514	120.0655	6288	72-19-5	C00188	HMDB00167
tigloylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	1926	158.0812	6441567	35842-45-6	NA	HMDB00959
tiglyl carnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	2962	244.1543	22833596	64191-86-2	NA	HMDB02366
tramadol	Xenobiotics	Drug - Analgesics, Anesthetics	LC/MS Pos Early	3288	264.1958	33741	27203-92-5	C07153	HMDB14339
hydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	1064	132.0655	5810	51-35-4	C01157	HMDB00725
triamterene	Xenobiotics	Drug - Cardiovascular	LC/MS Pos Early	3164	254.1149	5546	396-01-0	D00386	HMDB01940
trigonelline (N'-methylnicotinate)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	LC/MS Pos Early	1388	138.055	5570	535-83-1	C01004	HMDB00875
trimethylamine N-oxide	Lipid	Phospholipid Metabolism	LC/MS Pos Early	2100	76.0757	1145	1184-78-7	C01104	HMDB00925
trizma acetate	Xenobiotics	Chemical	LC/MS Pos Early	1884	122.0812	6503	6850-28-8	C07182	NA
tryptophan betaine	Amino Acid	Tryptophan Metabolism	LC/MS Pos Early	2673	247.1441	442106	20671-76-5	C09213	HMDB61115
urea	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Pos Early	700	121.072	1176	57-13-6	C00086	HMDB00294
valine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Pos Early	2479	118.0863	6287	72-18-4	C00183	HMDB00883
valylleucine	Peptide	Dipeptide	LC/MS Pos Early	3138	231.1703	352039	22906-55-4	NA	HMDB29131
zolpidem	Xenobiotics	Drug - Psychoactive	LC/MS Pos Early	3346	308.1757	NA	82626-48-0	NA	NA
