网页报告

代谢物的鉴定首先确认代谢物精确分子量（分子量误差 < 15ppm）,后根据MS/MS模式所得碎片信息在 Metlin ( http://metlin.scripps.edu )， MoNA(https://mona.fiehnlab.ucdavis.edu// )，以及帕诺米克自建标准品数据库中进一步匹配注释获得代谢物准确信息。

相关附件

代谢物全鉴定结果表格：MSMSfinal_ALL.xlsx

MSMSfinal_ALL.xlsx 里面包含全鉴定代谢物的质核比（mass to charge ratio, m/z）、保留时间（retention time,rt），和在HMDB、CAS、PubChem、KEGG等数据库里的信息。

ID	name	Pathway Analysis		Chemical Analysis		LC-MS Identifier								Compound Info.
ID	name	Super Pathway	Sub Pathway	Chemical Class	Chemical Subclass	mz	rt	exact_mass	ppm	formula	posneg	identify.pvalue	library	KEGG	HMDB	PubChem	CAS
M189T85	7,8-Diaminononanoate	Cofactors and Vitamins	Biotin metabolism	NULL	NULL	189.161	85.167	188.153	4.289	C9H20N2O2	[M+H]+	0.381487759	MetaDNA	C01037	NULL	652	21738-21-6
M427T98	S-Glutathionyl-L-cysteine	Amino acid	Cysteine and methionine metabolism	NULL	NULL	427.096	98.401	426.088	2.763	C13H22N4O8S2	[M+H]+	0.10834667	MetaDNA	C05526	NULL	10455148	NULL
M146T103	2-Amino-5-oxohexanoate	Amino acid	Lysine degradation	NULL	NULL	146.082	102.561	145.074	5.306	C6H11NO3	[M+H]+	0.005720763	MetaDNA	C05825	NULL	440805	NULL
M130T182	Pyrroline hydroxycarboxylic acid	Amino acid	Arginine and proline metabolism	NULL	NULL	130.051	182.356	129.043	7.305	C5H7NO3	[M+H]+	2.81E-12	MetaDNA	C04281	HMDB0001369	11966267	22573-88-2
M238T122	Nicotinamide riboside	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	NULL	NULL	238.093	121.547	255.098	11.139	C11H15N2O5	[M+H-H2O]+	0.244575516	MetaDNA	C03150	HMDB0000855	439924	1341-23-7
M153T153	Imidazol-5-yl-pyruvate	Amino acid	Histidine metabolism	NULL	NULL	153.029	152.789	154.038	10.626	C6H6N2O3	[M-H]-	0.046775288	MetaDNA	C03277	NULL	794	NULL
M383T157	S-Adenosylhomocysteine	Amino acid	Cysteine and methionine metabolism	NULL	NULL	383.118	156.986	384.122	10.289	C14H20N6O5S	[M-H]-	4.53E-05	MetaDNA	C00021	HMDB0000939	439155	979-92-0
M377T199	N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine	Amino acid	Lysine degradation	NULL	NULL	377.116	198.680	378.127	10.247	C14H22N2O10	[M-H]-	0.295495008	MetaDNA	C20333	NULL	56927962	NULL
M148T372_2	(R)-Pantoate	Cofactors and Vitamins	Pantothenate and CoA biosynthesis	NULL	NULL	148.075	371.815	148.074	9.923	C6H12O4	[M]-	0.397721278	MetaDNA	C00522	NULL	439251	470-29-1/1112-33-0
M248T114	S-Ribosyl-L-homocysteine	Amino acid	Cysteine and methionine metabolism	NULL	NULL	248.053	114.157	267.078	10.282	C9H17NO6S	[M-H2O-H]-	0.010204504	MetaDNA	C03539	NULL	24798681	15912-98-8
M179T169	2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid	Amino acid	Tyrosine metabolism	NULL	NULL	179.036	169.002	180.042	3.298	C9H8O4	[M-H]-	5.10E-07	MetaDNA	C05350	HMDB0006915	636708	NULL
M259T68	alpha-D-Glucosamine 1-phosphate	Carbohydrate	Amino sugar and nucleotide sugar metabolism	NULL	NULL	259.045	68.210	259.046	4.244	C6H14NO8P	[M]-	0.027088731	MetaDNA	C06156	NULL	188960	2152-75-2
M179T92	Alpha-D-Glucose	Carbohydrate	Glycolysis / Gluconeogenesis	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	179.054	92.481	180.063	3.519	C6H12O6	[M-H]-	1.52E-07	BioDeepDB	C00267	HMDB0003345	79025	492-62-6
M153T314	p-Hydroxyphenylacetic acid	Amino acid	Tyrosine metabolism	Phenols	1-hydroxy-2-unsubstituted benzenoids	153.055	314.338	152.047	5.510	C8H8O3	[M+H]+	0.001628781	BioDeepDB	C00642	HMDB0000020	127	156-38-7
M188T492	8-Amino-7-oxononanoate	Cofactors and Vitamins	Biotin metabolism	NULL	NULL	188.129	491.569	187.121	2.175	C9H17NO3	[M+H]+	7.52E-05	BioDeepDB	C01092	NULL	173	4707-58-8
M132T96_1	Creatine	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	132.077	95.906	131.070	0.170	C4H9N3O2	[M+H]+	3.03E-23	BioDeepDB	C00300	HMDB0000064	586	57-00-1
M132T225_2	L-Leucine	Amino acid	Valine, leucine and isoleucine degradation	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	132.103	225.338	131.095	4.441	C6H13NO2	[M+H]+	8.51E-17	BioDeepDB	C00123	HMDB0000687	6106	61-90-5
M118T92_1	Betaine	Amino acid	Glycine, serine and threonine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	118.087	92.090	117.079	0.497	C5H11NO2	[M+H]+	1.15E-26	BioDeepDB	C00719	HMDB0000043	247	107-43-7 / 590-46-5
M132T202	L-Isoleucine	Amino acid	Valine, leucine and isoleucine degradation	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	132.103	202.064	131.095	1.896	C6H13NO2	[M+H]+	3.44E-18	BioDeepDB	C00407	HMDB0000172	6306	73-32-5
M162T91_2	L-Carnitine	Lipid	Carnitine metabolism	Organonitrogen compounds	Quaternary ammonium salts	162.113	90.879	161.105	3.607	C7H15NO3	[M+H]+	1.23E-18	BioDeepDB	C00318	HMDB0000062	10917	541-15-1
M288T747	Dehydroepiandrosterone	Lipid	Steroid hormone biosynthesis	Steroids and steroid derivatives	Androstane steroids	288.291	746.970	288.209	1.759	C19H28O2	[M]+	8.32E-06	BioDeepDB	C01227	HMDB0000077	5881	53-43-0
M116T98	L-Proline	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	116.071	98.349	115.063	0.079	C5H9NO2	[M+H]+	7.39E-38	BioDeepDB	C00148	HMDB0000162	145742	147-85-3
M182T200_1	L-Tyrosine	Amino acid	Tyrosine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	182.082	200.106	181.074	3.603	C9H11NO3	[M+H]+	4.16E-15	BioDeepDB	C00082	HMDB0000158	6057	60-18-4
M104T88_1	gamma-Aminobutyric acid	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	104.107	87.512	103.063	0.876	C4H9NO2	[M+H]+	6.26E-07	BioDeepDB	C00334	HMDB0000112	119	1956/12/2
M112T103_1	Cytosine	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	112.051	103.024	111.043	2.072	C4H5N3O	[M+H]+	7.70E-19	BioDeepDB	C00380	HMDB0000630	597	71-30-7
M110T743_2	Hydroquinone	Xenobiotics	Chlorocyclohexane and chlorobenzene degradation	Phenols	Benzenediols	110.021	742.553	110.037	1.250	C6H6O2	[M]+	3.03E-19	BioDeepDB	C00530	HMDB0002434	785	123-31-9
M150T146	L-Methionine	Amino acid	Cysteine and methionine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	150.059	145.655	149.051	5.066	C5H11NO2S	[M+H]+	7.81E-15	BioDeepDB	C00073	HMDB0000696	6137	63-68-3
M123T146	Niacinamide	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	123.056	145.692	122.048	4.492	C6H6N2O	[M+H]+	3.89E-13	BioDeepDB	C00153	HMDB0001406	936	98-92-0
M181T815	myo-Inositol	Carbohydrate	Inositol phosphate metabolism	Organooxygen compounds	Alcohols and polyols	181.015	815.394	180.063	6.598	C6H12O6	[M+H]+	6.81E-07	BioDeepDB	C00137	HMDB0000211	892	87-89-8 / 87-9-8
M146T67_2	Spermidine	Amino acid	Arginine and proline metabolism	Organonitrogen compounds	Amines	146.166	66.715	145.158	3.701	C7H19N3	[M+H]+	2.86E-18	BioDeepDB	C00315	HMDB0001257	1102	124-20-9
M130T154	Pyroglutamic acid	Amino acid	Glutathione metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	130.050	153.526	129.043	0.099	C5H7NO3	[M+H]+	4.62E-13	BioDeepDB	C01879	HMDB0000267	7405	98-79-3
M175T86	L-Arginine	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	175.120	86.359	174.112	3.029	C6H14N4O2	[M+H]+	6.00E-20	BioDeepDB	C00062	HMDB0000517	6322	74-79-3
M147T76	L-Lysine	Amino acid	Lysine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	147.114	75.642	146.106	4.414	C6H14N2O2	[M+H]+	2.54E-16	BioDeepDB	C00047	HMDB0000182	5962	56-87-1
M118T106	L-Valine	Amino acid	Valine, leucine and isoleucine degradation	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	118.052	106.201	117.079	0.613	C5H11NO2	[M+H]+	4.40E-34	BioDeepDB	C00183	HMDB0000883	6287	72-18-4
M124T145	Nicotinic acid	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	124.040	145.078	123.032	0.123	C6H5NO2	[M+H]+	1.92E-09	BioDeepDB	C00253	HMDB0001488	938	59-67-6
M363T81	GMP	Nucleotide	Purine metabolism	Purine nucleotides	Purine ribonucleotides	362.928	81.121	363.058	2.815	C10H14N5O8P	[M]+	2.40E-06	BioDeepDB	C00144	HMDB0001397	135398631	85-32-5
M114T469	Creatinine	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	114.038	468.704	113.059	7.088	C4H7N3O	[M+H]+	6.30E-05	BioDeepDB	C00791	HMDB0000562	588	60-27-5
M146T82	L-Glutamic acid	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	146.044	82.150	147.053	4.592	C5H9NO4	[M-H]-	8.14E-16	BioDeepDB	C00025	HMDB0000148	33032	56-86-0
M147T89	L-Glutamine	Amino acid	D-Glutamine and D-glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	147.076	88.592	146.069	1.093	C5H10N2O3	[M+H]+	3.54E-29	BioDeepDB	C00064	HMDB0000641	5961	56-85-9
M147T828	4-Hydroxycinnamic acid	Xenobiotics	Food Component/Plant	Cinnamic acids and derivatives	Hydroxycinnamic acids and derivatives	146.981	828.047	164.047	7.087	C9H8O3	[M+H-H2O]+	9.54E-06	BioDeepDB	C00811	HMDB0002035	637542	7400-08-0 / 7400-08-0 501-98-4 / 501-98-4
M142T111	O-Phosphoethanolamine	Lipid	GlycerophosphoLipid	Organic phosphoric acids and derivatives	Phosphate esters	141.959	110.528	141.019	4.613	C2H8NO4P	[M+H]+	1.92E-08	BioDeepDB	C00346	HMDB0000224	1015	1071-23-4
M302T783	Sphinganine	Lipid	SphingoLipid	Organonitrogen compounds	Amines	302.306	782.827	301.298	1.951	C18H39NO2	[M+H]+	1.33E-10	BioDeepDB	C00836	HMDB0000269	91486	764-22-7
M130T438	Ketoleucine	Amino acid	Valine, leucine and isoleucine degradation	Keto acids and derivatives	Short-chain keto acids and derivatives	130.159	438.217	130.063	3.519	C6H10O3	[M]+	6.34E-05	BioDeepDB	C00233	HMDB0000695	70	816-66-0
M302T765_2	Quercetin	Lipid	Flavone and flavonol biosynthesis	Flavonoids	Flavones	302.306	764.943	302.043	2.403	C15H10O7	[M]+	9.30E-08	BioDeepDB	C00389	HMDB0005794	5280343	117-39-5
M347T718	Corticosterone	Lipid	Steroid hormone biosynthesis	Steroids and steroid derivatives	Hydroxysteroids	347.223	718.439	346.214	3.922	C21H30O4	[M+H]+	1.05E-10	BioDeepDB	C02140	HMDB0001547	5753	50-22-6
M120T90	L-Threonine	Amino acid	Glycine, serine and threonine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	120.066	89.697	119.058	4.280	C4H9NO3	[M+H]+	4.73E-17	BioDeepDB	C00188	HMDB0000167	6288	72-19-5
M160T111_1	Pimelic acid	Cofactors and Vitamins	Biotin metabolism	Fatty Acyls	Fatty acids and conjugates	159.970	110.982	160.074	4.914	C7H12O4	[M]+	8.03E-09	BioDeepDB	C02656	HMDB0000857	385	111-16-0
M124T89	Taurine	Amino acid	Taurine and hypotaurine metabolism	Organic sulfonic acids and derivatives	Organosulfonic acids and derivatives	124.006	89.416	125.015	0.272	C2H7NO3S	[M-H]-	5.59E-37	BioDeepDB	C00245	HMDB0000251	1123	107-35-7
M90T96	beta-Alanine	Amino acid	beta-Alanine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	90.056	95.904	89.048	8.072	C3H7NO2	[M+H]+	1.41E-06	BioDeepDB	C00099	HMDB0000056	239	107-95-9
M176T91	Citrulline	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	176.104	90.834	175.096	1.498	C6H13N3O3	[M+H]+	5.38E-26	BioDeepDB	C00327	HMDB0000904	9750	372-75-8
M170T87	Pyridoxine	Cofactors and Vitamins	Vitamin B6 metabolism	Pyridines and derivatives	Pyridoxines	169.987	87.059	169.074	0.028	C8H11NO3	[M+H]+	0.029765551	BioDeepDB	C00314	HMDB0000239	1054	65-23-6
M307T182	Glutathione	Amino acid	Glutathione metabolism	NULL	NULL	307.084	181.511	307.084	1.765	C10H17N3O6S	[M]+	2.27E-13	BioDeepDB	C00051	NULL	124886	70-18-8
M182T68_3	Sorbitol	Carbohydrate	Fructose and mannose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	182.029	68.318	182.079	0.147	C6H14O6	[M]+	5.35E-08	BioDeepDB	C00794	HMDB0000247	5780	50-70-4
M149T37	L-2-Hydroxyglutaric acid	Lipid	Hydroxy fatty acids	Fatty Acyls	Fatty acids and conjugates	148.977	36.623	148.037	0.045	C5H8O5	[M+H]+	7.28E-10	BioDeepDB	C03196	HMDB0000694	439939	13095-48-2
M226T109	Deoxycytidine	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleosides	Pyrimidine 2-deoxyribonucleosides	226.082	108.763	227.091	6.610	C9H13N3O4	[M-H]-	2.42E-08	BioDeepDB	C00881	HMDB0000014	13711	951-77-9
M99T37	Maleic acid	Carbohydrate	Butanoate metabolism	NULL	NULL	98.513	36.545	116.011	1.834	C4H4O4	[M+H-H2O]+	4.37E-10	BioDeepDB	C01384	NULL	444266	110-16-7
M226T696	Porphobilinogen	Cofactors and Vitamins	Porphyrin and chlorophyll metabolism	Organonitrogen compounds	Amines	226.181	695.507	226.095	3.543	C10H14N2O4	[M]+	0.000308564	BioDeepDB	C00931	HMDB0000245	1021	487-90-1
M124T821	Picolinic acid	Amino acid	Tryptophan metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	124.087	820.918	123.032	1.056	C6H5NO2	[M+H]+	0.022999778	BioDeepDB	C10164	HMDB0002243	1018	98-98-6 / 14639-25-9
M132T68_2	Glutaric acid	Amino acid	Lysine degradation	Carboxylic acids and derivatives	Dicarboxylic acids and derivatives	131.975	68.459	132.042	3.511	C5H8O4	[M]+	5.72E-17	BioDeepDB	C00489	HMDB0000661	743	110-94-1
M224T740	Methyl jasmonate	Lipid	alpha-Linolenic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	223.989	739.974	224.141	3.066	C13H20O3	[M]+	3.99E-16	BioDeepDB	C11512	HMDB0036583	5281929	1211-29-6 / 39924-52-2
M132T401	3-Methylindole	Amino acid	Tryptophan Metabolism	Indoles and derivatives	Indoles	132.082	401.051	131.073	7.328	C9H9N	[M+H]+	3.09E-05	BioDeepDB	C08313	HMDB0000466	6736	83-34-1
M171T395	Dihydroxyacetone phosphate	Carbohydrate	Glycolysis / Gluconeogenesis	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	171.149	395.053	169.998	1.683	C3H7O6P	[M+H]+	9.67E-12	BioDeepDB	C00111	HMDB0001473	668	1957/4/5
M183T68_1	4-Pyridoxic acid	Cofactors and Vitamins	Vitamin B6 metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	182.985	68.405	183.053	3.558	C8H9NO4	[M]+	2.50E-11	BioDeepDB	C00847	HMDB0000017	6723	82-82-6
M172T70	3-Dehydroshikimate	Amino acid	Phenylalanine, tyrosine and tryptophan biosynthesis	NULL	NULL	171.994	69.760	172.037	1.721	C7H8O5	[M]+	4.45E-15	BioDeepDB	C02637	NULL	439774	2922-42-1
M209T340	L-Kynurenine	Amino acid	Tryptophan metabolism	Organooxygen compounds	Carbonyl compounds	209.093	340.396	208.085	2.497	C10H12N2O3	[M+H]+	7.01E-21	BioDeepDB	C00328	HMDB0000684	161166	2922-83-0 / 343-65-7
M228T771	Deoxyuridine	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleosides	Pyrimidine 2-deoxyribonucleosides	228.197	771.025	228.075	4.741	C9H12N2O5	[M]+	7.68E-11	BioDeepDB	C00526	HMDB0000012	13712	951-78-0
M183T42_2	Mannitol	Carbohydrate	Fructose and mannose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	183.103	42.270	182.079	7.542	C6H14O6	[M+H]+	9.57E-07	BioDeepDB	C00392	HMDB0000765	6251	69-65-8
M200T656	Dodecanoic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	199.988	656.192	200.178	3.642	C12H24O2	[M]+	1.03E-16	BioDeepDB	C02679	HMDB0000638	3893	143-07-7
M183T488	Homovanillic acid	Amino acid	Tyrosine metabolism	Phenols	Methoxyphenols	182.986	487.759	182.058	5.873	C9H10O4	[M+H]+	1.05E-11	BioDeepDB	C05582	HMDB0000118	1738	306-08-1
M153T323	Xanthine	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	153.042	323.349	152.033	3.439	C5H4N4O2	[M+H]+	1.14E-06	BioDeepDB	C00385	HMDB0000292	1188	69-89-6
M169T599	1-Methylhistidine	Amino acid	Histidine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	169.087	598.578	169.085	10.880	C7H11N3O2	[M]+	1.72E-08	BioDeepDB	C01152	HMDB0000001	64969	332-80-9 / 368-16-1
M156T77	L-Histidine	Amino acid	Histidine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	156.077	76.844	155.070	0.081	C6H9N3O2	[M+H]+	4.94E-31	BioDeepDB	C00135	HMDB0000177	6274	71-00-1
M102T751	Succinic acid semialdehyde	Carbohydrate	Butanoate metabolism	Fatty Acyls	Fatty acids and conjugates	102.035	751.229	102.032	3.700	C4H6O3	[M]+	9.57E-16	BioDeepDB	C00232	HMDB0001259	1112	692-29-5
M448T710	Glycocholic acid	Lipid	Primary bile acid biosynthesis	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	448.305	709.553	465.309	8.561	C26H43NO6	[M+H-H2O]+	4.82E-11	BioDeepDB	C01921	HMDB0000138	10140	475-31-0
M151T72	D-Ribose	Carbohydrate	Pentose phosphate pathway	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	151.036	71.795	150.053	7.985	C5H10O5	[M+H]+	1.54E-05	BioDeepDB	C00121	HMDB0000283	5779	613-83-2 / 50-69-1
M338T837	Erucic acid	Lipid	Biosynthesis of unsaturated fatty acids	Fatty Acyls	Fatty acids and conjugates	338.344	836.947	338.318	7.655	C22H42O2	[M]+	9.92E-11	BioDeepDB	C08316	HMDB0002068	5281116	112-86-7
M137T32	Phenylacetic acid	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	NULL	137.133	32.178	136.052	5.438	C8H8O2	[M+H]+	3.10E-10	BioDeepDB	C07086	HMDB0000209	999	103-82-2
M281T837	Linoleic acid	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	281.249	836.946	280.240	3.767	C18H32O2	[M+H]+	4.15E-09	BioDeepDB	C01595	HMDB0000673	5280450	60-33-3
M185T819	Phosphoserine	Amino acid	Glycine, serine and threonine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	185.008	818.736	185.009	2.604	C3H8NO6P	[M]+	0.036214095	BioDeepDB	C01005	HMDB0000272	68841	407-41-0
M194T502	Phenylacetylglycine	Amino acid	Phenylalanine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	194.082	502.350	193.074	2.124	C10H11NO3	[M+H]+	2.16E-21	BioDeepDB	C05598	HMDB0000821	68144	500-98-1
M126T73	Thymine	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	125.987	72.531	126.043	3.044	C5H6N2O2	[M]+	3.84E-06	BioDeepDB	C00178	HMDB0000262	1135	65-71-4
M140T76	Phosphonoacetate	Amino acid	Phosphonate and phosphinate metabolism	Organic phosphonic acids and derivatives	Organic phosphonic acids	140.069	75.698	139.988	7.632	C2H5O5P	[M]+	0.046015984	BioDeepDB	C05682	HMDB0004110	546	4408-78-0
M157T41	3-Indoleacetonitrile	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indoles	157.087	40.966	156.069	2.358	C10H8N2	[M+H]+	0.000116995	BioDeepDB	C02938	HMDB0006524	351795	771-51-7
M102T480	Isovaleric acid	Lipid	Saturated fatty acids	Fatty Acyls	Fatty acids and conjugates	102.035	479.840	102.068	5.283	C5H10O2	[M]+	9.19E-08	BioDeepDB	C08262	HMDB0000718	10430	503-74-2
M132T82	L-Aspartic acid	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	132.029	81.753	133.037	3.715	C4H7NO4	[M-H]-	2.23E-18	BioDeepDB	C00049	HMDB0000191	5960	56-84-8
M219T456	N-Acetylserotonin	Amino acid	Tryptophan metabolism	Indoles and derivatives	Hydroxyindoles	219.113	456.038	218.106	2.728	C12H14N2O2	[M+H]+	2.32E-05	BioDeepDB	C00978	HMDB0001238	903	1210-83-9
M111T734	Pyrrole-2-carboxylic acid	Amino acid	Arginine and proline metabolism	Pyrroles	Pyrrole carboxylic acids and derivatives	110.521	733.634	111.032	5.603	C5H5NO2	[M]+	1.01E-05	BioDeepDB	C05942	HMDB0004230	12473	634-97-9
M93T85	Dimethyl sulfone	Energy	Sulfur metabolism	Sulfonyls	Sulfones	92.926	84.871	94.009	6.350	C2H6O2S	[M-H]-	1.14E-13	BioDeepDB	C11142	HMDB0004983	6213	67-71-0
M283T410	Oleic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	283.176	410.171	282.256	5.672	C18H34O2	[M+H]+	2.81E-06	BioDeepDB	C00712	HMDB0000207	445639	112-80-1
M498T669_1	Taurocholic acid	Lipid	Primary bile acid biosynthesis	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	498.287	669.372	515.292	5.038	C26H45NO7S	[M+H-H2O]+	7.73E-12	BioDeepDB	C05122	HMDB0000036	46783527	81-24-3
M153T757	L-Arabitol	Carbohydrate	Pentose and glucuronate interconversions	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	153.012	757.321	152.069	7.981	C5H12O5	[M+H]+	2.19E-05	BioDeepDB	C00532	HMDB0001851	439255	7643-75-6
M171T401	3,4-Dihydroxyphenylglycol	Amino acid	Tyrosine metabolism	Phenols	Benzenediols	171.064	401.050	170.058	5.855	C8H10O4	[M+H]+	1.86E-07	BioDeepDB	C05576	HMDB0000318	91528	28822-73-3 / 3343-19-9
M214T495	Dethiobiotin	Cofactors and Vitamins	Biotin metabolism	Fatty Acyls	Fatty acids and conjugates	213.984	494.650	214.132	6.310	C10H18N2O3	[M]+	0.044389793	BioDeepDB	C01909	HMDB0003581	643	533-48-2
M167T481	Quinolinic acid	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	167.014	481.219	167.022	2.898	C7H5NO4	[M]+	1.32E-05	BioDeepDB	C03722	HMDB0000232	1066	89-00-9
M139T145	Urocanic acid	Amino acid	Histidine metabolism	Azoles	Imidazoles	139.051	144.921	138.043	4.730	C6H6N2O2	[M+H]+	2.08E-10	BioDeepDB	C00785	HMDB0000301	736715	104-98-3
M181T567	Theophylline	Xenobiotics	Caffeine metabolism	Imidazopyrimidines	Purines and purine derivatives	181.009	567.296	180.065	8.426	C7H8N4O2	[M+H]+	0.01699795	BioDeepDB	C07130	HMDB0001889	2153	58-55-9
M243T377	1-Hexadecanol	Lipid	Fatty acid degradation	Fatty Acyls	Fatty alcohols	243.184	376.786	242.261	6.965	C16H34O	[M+H]+	4.59E-05	BioDeepDB	C00823	HMDB0003424	2682	36653-82-4
M103T81	Malonate	Lipid	Fatty acid biosynthesis	NULL	NULL	103.002	80.784	104.011	5.499	C3H4O4	[M-H]-	1.64E-07	BioDeepDB	C00383	NULL	867	141-82-2 / 156-80-9
M153T726	3-Hydroxyphenylacetic acid	Xenobiotics	Styrene degradation	Phenols	1-hydroxy-4-unsubstituted benzenoids	153.012	725.997	152.047	6.850	C8H8O3	[M+H]+	1.30E-07	BioDeepDB	C05593	HMDB0000440	12122	621-37-4
M131T438	cis-4-Hydroxy-D-proline	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	131.163	438.187	131.058	4.959	C5H9NO3	[M]+	0.033948923	BioDeepDB	C03440	HMDB0060460	440014	2584-71-6
M138T73_1	2-Aminobenzoic acid	Amino acid	Tryptophan metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	138.056	72.548	137.048	4.939	C7H7NO2	[M+H]+	0.010183593	BioDeepDB	C00108	HMDB0001123	227	118-92-3
M133T105	Ureidopropionic acid	Amino acid	beta-Alanine metabolism	Organic carbonic acids and derivatives	Ureas	133.062	104.662	132.054	5.984	C4H8N2O3	[M+H]+	7.79E-09	BioDeepDB	C02642	HMDB0000026	111	462-88-4
M175T287	1H-Indole-3-acetamide	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indoles	175.088	286.533	174.079	5.339	C10H10N2O	[M+H]+	0.047309306	BioDeepDB	C02693	HMDB0029739	397	879-37-8
M151T334	L-Arabinose	Carbohydrate	Pentose and glucuronate interconversions	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	151.062	334.321	150.053	13.426	C5H10O5	[M+H]+	6.83E-05	BioDeepDB	C00259	HMDB0000646	439195	5328-37-0 / 147-81-9 / 87-72-9
M613T181	Oxidized glutathione	Amino acid	Glutathione metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	613.165	181.362	612.152	8.368	C20H32N6O12S2	[M+H]+	6.66E-11	BioDeepDB	C00127	HMDB0003337	65359	27025-41-8
M110T74	2-Aminophenol	Xenobiotics	Aminobenzoate degradation	NULL	NULL	110.061	74.138	109.053	8.967	C6H7NO	[M+H]+	2.34E-06	BioDeepDB	C01987	NULL	5801	95-55-6
M227T814	Myristic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	227.200	813.977	228.209	5.597	C14H28O2	[M-H]-	5.01E-13	BioDeepDB	C06424	HMDB0000806	11005	544-63-8
M89T582	Isobutyric acid	Lipid	Saturated fatty acids	Carboxylic acids and derivatives	Carboxylic acids	89.060	581.796	88.052	3.346	C4H8O2	[M+H]+	1.36E-12	BioDeepDB	C02632	HMDB0001873	6590	79-31-2
M88T140	Butyric acid	Lipid	Saturated fatty acids	Fatty Acyls	Fatty acids and conjugates	88.024	140.080	88.052	0.343	C4H8O2	[M]+	0.000215909	BioDeepDB	C00246	HMDB0000039	264	107-92-6 / 461-55-2
M169T308	Norepinephrine	Amino acid	Tyrosine metabolism	Phenols	Benzenediols	169.048	307.847	169.074	0.548	C8H11NO3	[M]+	7.88E-06	BioDeepDB	C00547	HMDB0000216	439260	51-41-2
M196T383	2-Amino-2-deoxy-D-gluconate	Carbohydrate	Pentose phosphate pathway	NULL	NULL	196.098	383.108	195.074	4.424	C6H13NO6	[M+H]+	4.66E-08	BioDeepDB	C03752	NULL	73563	3646-68-2
M378T803	Sphingosine 1-phosphate	Lipid	SphingoLipid	Sphingolipids	Phosphosphingolipids	378.239	803.049	379.249	6.952	C18H38NO5P	[M-H]-	0.010946826	BioDeepDB	C06124	HMDB0000277	5283560	26993-30-6
M130T89	Pyrrolidonecarboxylic acid	Amino acid	D-Glutamine and D-glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	130.050	88.715	129.043	0.601	C5H7NO3	[M+H]+	0.0126273	BioDeepDB	C02237	HMDB0000805	439685	4042-36-8
M117T401_1	Indole	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indoles	117.058	401.058	117.058	4.400	C8H7N	[M]+	6.94E-09	BioDeepDB	C00463	HMDB0000738	798	120-72-9
M162T100	Aminoadipic acid	Amino acid	Lysine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	162.077	100.052	161.069	3.044	C6H11NO4	[M+H]+	3.35E-08	BioDeepDB	C00956	HMDB0000510	92136	542-32-5/1118-90-7
M277T835	Stearidonic acid	Lipid	alpha-Linolenic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	277.217	835.439	276.209	4.220	C18H28O2	[M+H]+	1.89E-08	BioDeepDB	C16300	HMDB0006547	5312508	20290-75-9
M369T826	Cholesterol	Lipid	Steroid biosynthesis	Steroids and steroid derivatives	Cholestane steroids	369.353	825.587	386.355	3.513	C27H46O	[M+H-H2O]+	2.48E-09	BioDeepDB	C00187	HMDB0000067	5997	57-88-5
M301T803	9-cis-Retinoic acid	Cofactors and Vitamins	Retinol metabolism	Prenol lipids	Retinoids	301.218	802.716	300.209	2.393	C20H28O2	[M+H]+	0.009634019	BioDeepDB	C15493	HMDB0002369	449171	5300/3/8
M293T775	13(S)-HpOTrE	Lipid	alpha-Linolenic acid metabolism	NULL	NULL	293.212	775.402	310.214	1.988	C18H30O4	[M+H-H2O]+	0.038503564	BioDeepDB	C04785	NULL	NULL	67597-26-6
M397T828	beta-Sitosterol	Lipid	Steroid biosynthesis	Steroids and steroid derivatives	Stigmastanes and derivatives	397.384	828.478	414.386	2.347	C29H50O	[M+H-H2O]+	3.38E-08	BioDeepDB	C01753	HMDB0000852	222284	83-46-5
M133T323	L-Ribulose	Carbohydrate	Pentose and glucuronate interconversions	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	133.051	323.374	150.053	3.781	C5H10O5	[M+H-H2O]+	0.001870005	BioDeepDB	C00310	HMDB0003371	439204	2042-27-5/551-84-8
M86T225_1	Piperidine	Unknow	Unknow	Piperidines	NULL	86.097	225.338	85.089	11.263	C5H11N	[M+H]+	1.89E-05	BioDeepDB	C01746	HMDB0034301	8082	110-89-4
M222T100	N-Acetylmannosamine	Carbohydrate	Amino sugar and nucleotide sugar metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	222.098	100.488	221.090	4.050	C8H15NO6	[M+H]+	7.58E-05	BioDeepDB	C00645	HMDB0001129	439281	7772-94-3/3615-17-6
M133T76	Ornithine	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	133.098	75.638	132.090	3.908	C5H12N2O2	[M+H]+	3.13E-06	BioDeepDB	C00077	HMDB0000214	6262	3184-13-2/70-26-8
M233T531	Melatonin	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indoles	233.129	530.874	232.121	2.035	C13H16N2O2	[M+H]+	0.024132299	BioDeepDB	C01598	HMDB0001389	896	73-31-4/8041-44-9
M136T200	2-Phenylacetamide	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	Phenylacetamides	136.076	200.106	135.068	4.954	C8H9NO	[M+H]+	1.27E-09	BioDeepDB	C02505	HMDB0010715	7680	103-81-1
M184T827	Phosphorylcholine	Lipid	GlycerophosphoLipid	Organonitrogen compounds	Quaternary ammonium salts	184.075	826.693	184.074	6.623	C5H15NO4P	[M]+	1.25E-08	BioDeepDB	C00588	HMDB0001565	1014	3616-04-4/107-73-3
M126T172	5-Methylcytosine	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	126.067	172.049	125.059	3.580	C5H7N3O	[M+H]+	1.83E-07	BioDeepDB	C02376	HMDB0002894	65040	554-01-8
M104T108	Choline	Lipid	GlycerophosphoLipid	Organonitrogen compounds	Quaternary ammonium salts	104.108	108.028	104.108	1.584	C5H14NO	[M]+	1.65E-13	BioDeepDB	C00114	HMDB0000097	305	62-49-7
M134T343	Adenine	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	134.045	342.529	135.054	5.298	C5H5N5	[M-H]-	2.91E-11	BioDeepDB	C00147	HMDB0000034	190	73-24-5
M379T212	S-Lactoylglutathione	Carbohydrate	Pyruvate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	379.105	212.093	379.105	1.341	C13H21N3O8S	[M]+	0.039681326	BioDeepDB	C03451	HMDB0001066	440018	25138-66-3/41656-56-8
M198T189	L-Dopa	Amino acid	Tyrosine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	198.077	189.070	197.069	5.395	C9H11NO4	[M+H]+	0.000623369	BioDeepDB	C00355	HMDB0000181	6047	59-92-7
M153T450	Gentisic acid	Amino acid	Tyrosine metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	153.017	449.608	154.027	4.784	C7H6O4	[M-H]-	5.60E-08	BioDeepDB	C00628	HMDB0000152	3469	490-79-9
M140T389	Acetylphosphate	Carbohydrate	Pyruvate metabolism	Organic phosphoric acids and derivatives	Phosphate esters	139.983	389.054	139.988	3.138	C2H5O5P	[M]+	1.38E-09	BioDeepDB	C00227	HMDB0001494	186	590-54-5
M276T249	4-Hydroxycinnamoylagmatine	Amino acid	Arginine and proline metabolism	Cinnamic acids and derivatives	Hydroxycinnamic acids and derivatives	276.146	249.500	276.159	5.301	C14H20N4O2	[M]+	2.09E-07	BioDeepDB	C04498	HMDB0033460	5280691	7295-86-5
M258T116	Glycerophosphocholine	Lipid	GlycerophosphoLipid	Glycerophospholipids	Glycerophosphocholines	258.112	116.026	258.111	5.867	C8H21NO6P	[M]+	4.86E-11	BioDeepDB	C00670	HMDB0000086	439285	28319-77-9
M121T344_2	Phenylethylamine	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	Phenethylamines	121.085	343.990	121.089	2.219	C8H11N	[M]+	6.80E-23	BioDeepDB	C05332	HMDB0012275	1001	64-04-0
M146T401	2-Dehydropantoate	Cofactors and Vitamins	Pantothenate and CoA biosynthesis	NULL	NULL	146.060	401.051	146.058	0.025	C6H10O4	[M]+	3.81E-12	BioDeepDB	C00966	NULL	38	470-30-4
M175T103_2	N-Acetylornithine	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	175.108	102.585	174.100	1.287	C7H14N2O3	[M+H]+	8.69E-28	BioDeepDB	C00437	HMDB0003357	439232	6205-08-9 / 2185-16-2
M300T775	Sphingosine	Lipid	SphingoLipid	Organonitrogen compounds	Amines	300.291	774.942	299.282	3.357	C18H37NO2	[M+H]+	1.14E-09	BioDeepDB	C00319	HMDB0000252	5280335	123-78-4
M482T830_1	Antibiotic JI-20A	Xenobiotics	Neomycin, kanamycin and gentamicin biosynthesis	NULL	NULL	482.326	829.777	481.275	2.181	C19H39N5O9	[M+H]+	3.57E-10	BioDeepDB	C17704	NULL	512870	51846-97-0
M133T146	5,6-Dihydro-5-fluorouracil	Xenobiotics	Drug metabolism - other enzymes	Diazines	Pyrimidines and pyrimidine derivatives	133.033	145.655	132.034	6.473	C4H5FN2O2	[M+H]+	1.66E-13	BioDeepDB	C16630	HMDB0060402	121997	696-06-0
M400T807	Palmitoyl-L-carnitine	Lipid	Fatty acid degradation	NULL	NULL	400.344	807.025	399.335	1.197	C23H45NO4	[M+H]+	1.79E-27	BioDeepDB	C02990	NULL	NULL	2364-67-2
M138T97	p-Aminobenzoic acid	Cofactors and Vitamins	Folate biosynthesis	Benzene and substituted derivatives	Benzoic acids and derivatives	138.055	97.021	137.048	0.027	C7H7NO2	[M+H]+	2.20E-16	BioDeepDB	C00568	HMDB0001392	978	150-13-0 / 2906-28-7
M130T76	L-Pipecolic acid	Amino acid	Lysine metabolism	NULL	NULL	130.087	75.640	129.079	0.006	C6H11NO2	[M+H]+	5.03E-33	BioDeepDB	C00408	NULL	NULL	3105-95-1
M146T97	Acetylcholine	Lipid	GlycerophosphoLipid	Organonitrogen compounds	Quaternary ammonium salts	146.118	97.132	146.118	0.001	C7H16NO2	[M+H]+	4.18E-14	BioDeepDB	C01996	HMDB0000895	187	51-84-3
M276T101	Saccharopine	Amino acid	Lysine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	276.120	101.166	276.132	0.067	C11H20N2O6	[M]+	1.55E-37	BioDeepDB	C00449	HMDB0000279	160556	997-68-2
M104T174	2-Hydroxybutyric acid	Lipid	Hydroxy fatty acids	Hydroxy acids and derivatives	Alpha hydroxy acids and derivatives	104.054	173.554	104.047	5.755	C4H8O3	[M]+	1.04E-11	BioDeepDB	C05984	HMDB0000008	440864	600-15-7 / 3347-90-8
M117T79	Succinic acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Dicarboxylic acids and derivatives	117.018	79.236	118.027	2.989	C4H6O4	[M-H]-	2.86E-20	BioDeepDB	C00042	HMDB0000254	1110	110-15-6
M288T90	Indoleglycerol phosphate	Amino acid	Phenylalanine, tyrosine and tryptophan biosynthesis	NULL	NULL	288.075	89.628	287.056	0.685	C11H14NO6P	[M+H]+	6.03E-05	BioDeepDB	C03506	NULL	444150	4220-97-7
M305T780	Arachidonic acid	Lipid	Arachidonic acid metabolism	Fatty Acyls	Fatty acids and conjugates	305.249	779.697	304.240	2.904	C20H32O2	[M+H]+	2.95E-15	BioDeepDB	C00219	HMDB0001043	444899	506-32-1
M382T807_2	Sphinganine 1-phosphate	Lipid	SphingoLipid	Sphingolipids	Phosphosphingolipids	382.275	807.018	381.264	9.656	C18H40NO5P	[M+H]+	0.015035364	BioDeepDB	C01120	HMDB0001383	644260	19794-97-9
M102T90	1-Aminocyclopropanecarboxylic acid	Amino acid	Cysteine and methionine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	102.056	89.794	101.048	5.872	C4H7NO2	[M+H]+	2.34E-14	BioDeepDB	C01234	HMDB0036458	535	22059-21-8
M218T151	N-a-Acetylcitrulline	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	218.114	151.331	217.106	0.461	C8H15N3O4	[M+H]+	0.000462136	BioDeepDB	C15532	HMDB0000856	656979	33965-42-3
M154T96	3-Hydroxyanthranilic acid	Amino acid	Tryptophan metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	154.059	95.901	153.043	2.834	C7H7NO3	[M+H]+	0.00616755	BioDeepDB	C00632	HMDB0001476	86	548-93-6
M99T117	Hydrogen phosphate	Energy	Oxidative phosphorylation	Non-metal oxoanionic compounds	Non-metal phosphates	98.985	117.433	97.977	2.641	H3PO4	[M+H]+	2.21E-06	BioDeepDB	C00009	HMDB0000973	1004	14066-19-4 / 7664-38-2 / 14265-44-2
M143T564	5-(2-Hydroxyethyl)-4-methylthiazole	Cofactors and Vitamins	Thiamine metabolism	Azoles	Thiazoles	143.040	564.243	143.041	1.253	C6H9NOS	[M]+	2.05E-07	BioDeepDB	C04294	HMDB0032985	1136	137-00-8
M118T334	5-Aminopentanoic acid	Amino acid	Lysine degradation	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	118.087	333.509	117.079	0.000	C5H11NO2	[M+H]+	6.76E-06	BioDeepDB	C00431	HMDB0003355	138	660-88-8
M166T200	D-Phenyllactic acid	Amino acid	Phenylalanine metabolism	Phenylpropanoic acids	NULL	166.059	200.122	166.063	5.196	C9H10O3	[M]+	8.98E-12	BioDeepDB	C05607	HMDB0000563	643327	7326-19-4 / 20312-36-1
M176T608	N-Formyl-L-glutamic acid	Amino acid	Histidine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	176.072	607.973	175.048	2.915	C6H9NO5	[M+H]+	5.71E-20	BioDeepDB	C01045	HMDB0003470	439376	1681-96-5
M136T96	4-Hydroxyphenylacetaldehyde	Amino acid	Tyrosine metabolism	Benzene and substituted derivatives	Phenylacetaldehydes	136.049	95.900	136.052	2.670	C8H8O2	[M]+	1.30E-07	BioDeepDB	C03765	HMDB0003767	440113	7339-87-9
M113T145_1	Uracil	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	113.036	144.828	112.027	3.705	C4H4N2O2	[M+H]+	1.68E-09	BioDeepDB	C00106	HMDB0000300	1174	66-22-8
M99T612	Sulfate	Xenobiotics	Chemical	Non-metal oxoanionic compounds	Non-metal sulfates	98.985	611.629	97.967	6.944	H2SO4	[M+H]+	1.72E-05	BioDeepDB	C00059	HMDB0001448	1118	14808-79-8 / 7664-93-9
M183T676	Se-Methylselenocysteine	Amino acid	Selenocompound metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	182.985	676.165	182.980	3.482	C4H9NO2Se	[M]+	0.048911232	BioDeepDB	C05689	HMDB0004113	147004	26046-90-2 / 2574-71-2 / NA
M279T808	Alpha-dimorphecolic acid	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	279.233	807.612	296.235	1.496	C18H32O3	[M+H-H2O]+	0.01422997	BioDeepDB	C14767	HMDB0004670	5312830	73543-67-6
M219T103_1	gamma-Glutamylalanine	Amino acid	Glutathione metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	219.099	103.024	0.000	3.288	C7H11N2O5R	[M+H]+	2.30E-07	BioDeepDB	C03740	HMDB0006248	NULL	5875-41-2
M204T201	Indolepyruvate	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indolyl carboxylic acids and derivatives	204.064	200.819	203.058	3.484	C11H9NO3	[M+H]+	0.000116199	BioDeepDB	C00331	HMDB0060484	803	35656-49-6 / 392-12-1
M189T103	N6-Acetyl-L-lysine	Amino acid	Lysine degradation	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	189.124	102.538	188.116	1.068	C8H16N2O3	[M+H]+	1.39E-11	BioDeepDB	C02727	HMDB0000206	92832	692-04-6
M131T164	L-Glutamic gamma-semialdehyde	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	131.054	163.732	131.058	5.473	C5H9NO3	[M]+	2.90E-14	BioDeepDB	C01165	HMDB0002104	193305	496-92-4
M87T175	Diacetyl	Carbohydrate	Butanoate metabolism	Organooxygen compounds	Carbonyl compounds	87.045	175.373	86.037	6.277	C4H6O2	[M+H]+	3.54E-11	BioDeepDB	C00741	HMDB0003407	650	431-03-8
M132T139_2	(S)-4-Amino-5-oxopentanoate	Cofactors and Vitamins	Porphyrin and chlorophyll metabolism	NULL	NULL	132.077	139.245	131.058	0.238	C5H9NO3	[M+H]+	3.51E-10	BioDeepDB	C03741	NULL	129297	68462-55-5
M371T732	6-Keto-prostaglandin F1a	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	371.259	732.090	370.236	3.484	C20H34O6	[M+H]+	1.81E-07	BioDeepDB	C05961	HMDB0002886	5280888	58962-34-8
M353T732	Prostaglandin E2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	353.248	732.092	352.225	1.887	C20H32O5	[M+H]+	0.007892596	BioDeepDB	C00584	HMDB0001220	5280360	363-24-6
M221T286	Pyrimidodiazepine	Cofactors and Vitamins	Folate biosynthesis	NULL	NULL	221.093	286.450	221.091	5.066	C9H11N5O2	[M]+	1.07E-10	BioDeepDB	C02587	NULL	135398683	NULL
M204T131	O-Acetylcarnitine	Lipid	Carnitine metabolism	NULL	NULL	204.125	130.672	204.124	3.880	C9H18NO4	[M]+	5.09E-09	BioDeepDB	C02571	NULL	439756	5080-50-2
M160T444	Indoleacetaldehyde	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indoles	160.077	444.180	159.068	9.548	C10H9NO	[M+H]+	3.02E-05	BioDeepDB	C00637	HMDB0001190	800	2591-98-2
M198T756	Selenomethionine	Amino acid	Selenocompound metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	198.018	755.523	196.995	2.981	C5H11NO2Se	[M+H]+	0.008603179	BioDeepDB	C05335	HMDB0003966	105024	3211-76-5
M145T144	2-Keto-glutaramic acid	Amino acid	Alanine, aspartate and glutamate metabolism	Keto acids and derivatives	Short-chain keto acids and derivatives	145.050	144.487	145.037	3.703	C5H7NO4	[M]+	6.77E-07	BioDeepDB	C00940	HMDB0001552	48	18465-19-5
M115T203	Maleamate	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	NULL	NULL	115.001	203.331	115.027	6.009	C4H5NO3	[M]-	0.000363227	BioDeepDB	C01596	NULL	5280451	557-24-4
M160T357	5-Acetamidovalerate	Amino acid	Lysine degradation	Fatty Acyls	Fatty acids and conjugates	160.098	357.370	159.089	5.420	C7H13NO3	[M+H]+	0.000324724	BioDeepDB	C03087	HMDB0012175	439903	NULL
M169T344	Pyridoxamine	Cofactors and Vitamins	Vitamin B6 metabolism	Pyridines and derivatives	Pyridoxamines	169.095	344.154	168.090	9.393	C8H12N2O2	[M+H]+	0.010807578	BioDeepDB	C00534	HMDB0001431	1052	85-87-0
M269T837	Retinol	Cofactors and Vitamins	Retinol metabolism	NULL	NULL	269.228	836.909	286.230	2.178	C20H30O	[M+H-H2O]+	6.45E-23	BioDeepDB	C00473	NULL	445354	68-26-8 11103-57-4 / 11103-57-4 / 68-26-8
M114T146_1	1-Pyrroline-2-carboxylic acid	Amino acid	Arginine and proline metabolism	Pyrrolines	NULL	114.056	145.530	113.048	3.575	C5H7NO2	[M+H]+	5.76E-06	BioDeepDB	C03564	HMDB0006875	440046	2139/3/9
M153T338	3,4-Dihydroxyphenylacetaldehyde	Amino acid	Tyrosine metabolism	Benzene and substituted derivatives	Phenylacetaldehydes	153.055	337.506	152.047	5.718	C8H8O3	[M+H]+	0.025567033	BioDeepDB	C04043	HMDB0003791	119219	5707-55-1
M177T319	Serotonin	Amino acid	Tryptophan metabolism	Indoles and derivatives	Tryptamines and derivatives	177.103	318.692	176.095	2.482	C10H12N2O	[M+H]+	0.000433289	BioDeepDB	C00780	HMDB0000259	5202	50-67-9
M119T103	Bovinocidin	Amino acid	beta-Alanine metabolism	Allyl-type 1,3-dipolar organic compounds	Organic nitro compounds	119.017	102.579	119.022	2.747	C3H5NO4	[M]+	1.39E-06	BioDeepDB	C05669	HMDB0034259	1678	504-88-1
M152T98	Guanine	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	152.071	97.595	151.049	2.887	C5H5N5O	[M+H]+	9.92E-06	BioDeepDB	C00242	HMDB0000132	135398634	73-40-5
M148T89	(R) 2,3-Dihydroxy-3-methylvalerate	Amino acid	Valine, leucine and isoleucine biosynthesis	Fatty Acyls	Fatty acids and conjugates	148.081	88.520	148.074	4.126	C6H12O4	[M]+	3.98E-17	BioDeepDB	C06007	HMDB0012140	448154	562-43-6
M432T460	Gentamicin C1a	Xenobiotics	Neomycin, kanamycin and gentamicin biosynthesis	NULL	NULL	432.283	460.182	449.285	12.415	C19H39N5O7	[M+H-H2O]+	6.29E-05	BioDeepDB	C00908	NULL	72396	26098-04-4
M102T437	5-Aminopentanal	Unknow	Unknow	Organooxygen compounds	Carbonyl compounds	102.092	437.412	101.084	4.271	C5H11NO	[M+H]+	0.011881448	BioDeepDB	C12455	HMDB0012815	443849	NULL
M95T103	Phenol	Xenobiotics	Aminobenzoate degradation	NULL	NULL	95.050	103.101	94.042	5.735	C6H6O	[M+H]+	0.015169402	BioDeepDB	C00146	NULL	996	108-95-2
M192T107	Isocitric acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	192.033	107.172	192.027	5.084	C6H8O7	[M]+	3.36E-09	BioDeepDB	C00311	HMDB0000193	1198	320-77-4
M137T90	1-Methylnicotinamide	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	137.072	89.751	137.071	0.570	C7H9N2O	[M]+	3.07E-08	BioDeepDB	C02918	HMDB0000699	457	3106-60-3
M245T329	beta-Alanyl-L-arginine	Amino acid	beta-Alanine metabolism	Peptidomimetics	Hybrid peptides	245.151	329.253	245.149	2.584	C9H19N5O3	[M]+	1.14E-09	BioDeepDB	C05340	HMDB0060441	440637	NULL
M105T773	2-Phenylethanol	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	NULL	105.070	773.032	122.073	0.005	C8H10O	[M+H-H2O]+	7.88E-07	BioDeepDB	C05853	HMDB0033944	6054	1960/12/8
M197T103_1	3-(3,4-Dihydroxyphenyl)pyruvate	Amino acid	Tyrosine metabolism	NULL	NULL	197.054	103.328	196.037	5.927	C9H8O5	[M+H]+	0.00892003	BioDeepDB	C04045	NULL	165198	4228-66-4
M146T72	Oxoglutaric acid	Carbohydrate	Citrate cycle (TCA cycle)	Keto acids and derivatives	Gamma-keto acids and derivatives	146.031	71.661	146.022	2.868	C5H6O5	[M]+	1.52E-07	BioDeepDB	C00026	HMDB0000208	51	328-50-7 / 64-15-3
M129T76	1,1-Dimethylbiguanide	Unknow	Unknow	Organonitrogen compounds	Guanidines	129.103	75.638	129.101	3.763	C4H11N5	[M]+	3.11E-18	BioDeepDB	C07151	HMDB0001921	4091	1115-70-4 / 657-24-9
M175T134	2-Isopropyl-3-oxosuccinate	Amino acid	Valine, leucine and isoleucine biosynthesis	Keto acids and derivatives	Short-chain keto acids and derivatives	175.073	133.739	174.053	7.820	C7H10O5	[M+H]+	0.019653822	BioDeepDB	C04236	HMDB0012149	5462259	NULL
M293T837	12-OPDA	Lipid	alpha-Linolenic acid metabolism	NULL	NULL	293.212	836.955	292.204	3.310	C18H28O3	[M+H]+	5.99E-19	BioDeepDB	C01226	NULL	5280411	67204-66-4 / 85551-10-6
M146T92	4-Guanidinobutanoic acid	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	146.082	92.122	145.085	5.111	C5H11N3O2	[M+H]+	1.53E-05	BioDeepDB	C01035	HMDB0003464	500	463-00-3
M175T155	cis-Aconitic acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	175.025	154.515	174.016	4.475	C6H6O6	[M+H]+	1.53E-06	BioDeepDB	C00417	HMDB0000072	643757	585-84-2 / 499-12-7
M115T279	Dihydrouracil	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	115.040	279.499	114.043	8.287	C4H6N2O2	[M+H]+	0.000268189	BioDeepDB	C00429	HMDB0000076	649	504-07-4
M137T337	Hypoxanthine	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	137.047	337.225	136.038	2.402	C5H4N4O	[M+H]+	0.000373338	BioDeepDB	C00262	HMDB0000157	135398638	68-94-0
M144T401_1	Maleic acid homopolymer	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Fatty Acyls	Fatty acids and conjugates	144.045	401.051	144.042	11.352	C6H8O4	[M]+	0.000289909	BioDeepDB	C00922	HMDB0036232	3032309	26099-09-2 / 488-21-1
M112T73_2	Histamine	Amino acid	Histidine metabolism	Organonitrogen compounds	Amines	112.088	72.827	111.080	3.812	C5H9N3	[M+H]+	0.000290541	BioDeepDB	C00388	HMDB0000870	774	51-45-6
M290T155_2	Ophthalmate	Amino acid	Cysteine and methionine metabolism	NULL	NULL	290.136	154.662	289.127	3.666	C11H19N3O6	[M+H]+	3.46E-06	BioDeepDB	C21016	NULL	7018721	NULL
M154T225	p-Octopamine	Unknow	Unknow	Phenols	1-hydroxy-2-unsubstituted benzenoids	154.086	225.467	153.079	3.242	C8H11NO2	[M+H]+	1.88E-06	BioDeepDB	C04227	HMDB0004825	440266	104-14-3
M232T448	N2-Succinyl-L-ornithine	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	232.119	448.046	232.106	2.017	C9H16N2O5	[M]+	3.14E-10	BioDeepDB	C03415	HMDB0001199	127370	899816-95-6
M297T831	9,10-DHOME	Lipid	Linoleic acid metabolism	Fatty Acyls	Fatty acids and conjugates	297.244	831.200	314.246	3.633	C18H34O4	[M+H-H2O]+	1.06E-14	BioDeepDB	C14828	HMDB0004704	9966640	263399-34-4
M166T326	6-Methylmercaptopurine	Xenobiotics	Drug metabolism - other enzymes	Imidazopyrimidines	Purines and purine derivatives	166.049	326.188	166.031	6.201	C6H6N4S	[M]+	3.72E-10	BioDeepDB	C16614	HMDB0060412	5778	50-66-8
M335T697	Delta-12-Prostaglandin J2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	335.222	697.410	334.214	2.076	C20H30O4	[M+H]+	0.002235773	BioDeepDB	C05958	HMDB0004238	5280885	87893-54-7
M281T824	10E,12Z-Octadecadienoic acid	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	281.249	824.390	280.240	2.766	C18H32O2	[M+H]+	7.93E-13	BioDeepDB	C04056	HMDB0005048	5280644	2420-56-6
M160T432	4-Acetamido-2-aminobutanoic acid	Amino acid	Glycine, serine and threonine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	160.098	432.283	160.085	4.710	C6H12N2O3	[M]+	0.026897585	BioDeepDB	C06442	HMDB0031411	441021	1190-46-1
M167T573	3-Methylxanthine	Xenobiotics	Caffeine metabolism	Imidazopyrimidines	Purines and purine derivatives	167.056	573.294	166.049	0.018	C6H6N4O2	[M+H]+	0.001165682	BioDeepDB	C16357	HMDB0001886	70639	1076-22-8
M483T837	Kanamycin B	Xenobiotics	Neomycin, kanamycin and gentamicin biosynthesis	NULL	NULL	483.250	836.943	483.254	3.429	C18H37N5O10	[M]+	0.047028793	BioDeepDB	C00825	NULL	439318	4696-76-8
M319T827	12(S)-HpETE	Lipid	Arachidonic acid metabolism	NULL	NULL	319.228	826.879	336.230	2.094	C20H32O4	[M+H-H2O]+	5.20E-12	BioDeepDB	C05965	NULL	NULL	71774-10-2
M300T807	3-Dehydrosphinganine	Lipid	SphingoLipid	Organooxygen compounds	Carbonyl compounds	300.291	807.173	299.282	3.943	C18H37NO2	[M+H]+	5.51E-08	BioDeepDB	C02934	HMDB0001480	439853	16105-69-4
M117T145	Glutarate semialdehyde	Amino acid	Lysine degradation	Fatty Acyls	Fatty acids and conjugates	117.056	144.540	116.047	6.352	C5H8O3	[M+H]+	0.001812428	BioDeepDB	C03273	HMDB0012233	439963	5746/2/1
M122T200	4-Amino-5-hydroxymethyl-2-methylpyrimidine	Cofactors and Vitamins	Thiamine metabolism	NULL	NULL	122.069	200.077	139.075	14.466	C6H9N3O	[M+H-H2O]+	0.010498209	BioDeepDB	C01279	NULL	777	73-67-6
M184T166	Choline sulfate	Unknow	Unknow	NULL	NULL	184.059	166.463	183.056	5.466	C5H13NO4S	[M+H]+	0.000330083	BioDeepDB	C00919	NULL	485	4858-96-2
M206T361	Pantothenol	Cofactors and Vitamins	Pantothenate and CoA biosynthesis	Fatty Acyls	Fatty amides	206.140	361.091	205.131	2.661	C9H19NO4	[M+H]+	1.32E-10	BioDeepDB	C05944	HMDB0004231	131204	81-13-0
M285T614	9-cis-Retinal	Cofactors and Vitamins	Retinol metabolism	NULL	NULL	285.208	614.165	284.214	4.576	C20H28O	[M+H]+	0.00738823	BioDeepDB	C16681	NULL	6436082	514-85-2
M295T702	13-L-Hydroperoxylinoleic acid	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	295.229	701.691	312.230	4.552	C18H32O4	[M+H-H2O]+	2.43E-15	BioDeepDB	C04717	HMDB0003871	5280720	33964-75-9
M85T74	Acetoacetic acid	Lipid	Synthesis and degradation of ketone bodies	Keto acids and derivatives	Short-chain keto acids and derivatives	85.029	74.138	102.032	4.302	C4H6O3	[M+H-H2O]+	1.61E-08	BioDeepDB	C00164	HMDB0000060	96	541-50-4 / 141-81-1
M383T825	7-Dehydrodesmosterol	Lipid	Steroid biosynthesis	Steroids and steroid derivatives	Cholestane steroids	383.332	825.198	382.324	3.123	C27H42O	[M+H]+	0.014673221	BioDeepDB	C05107	HMDB0003896	440558	1715-86-2
M138T537	Trigonelline	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	NULL	NULL	138.056	537.204	137.048	2.678	C7H7NO2	[M+H]+	0.005636511	BioDeepDB	C01004	HMDB0000875	5570	535-83-1
M156T42_1	Phosphoglycolic acid	Carbohydrate	Glyoxylate and dicarboxylate metabolism	Organic phosphoric acids and derivatives	Phosphate esters	155.993	42.196	155.982	0.331	C2H5O6P	[M]+	0.006263958	BioDeepDB	C00988	HMDB0000816	529	13147-57-4
M164T522	L-Rhamnofuranose	Carbohydrate	Fructose and mannose metabolism	NULL	NULL	164.070	521.584	164.069	7.975	C6H12O5	[M]+	0.031012675	BioDeepDB	C02431	NULL	11953811	NULL
M351T694	6-Ketoprostaglandin E1	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	351.216	693.630	368.220	2.522	C20H32O6	[M+H-H2O]+	5.52E-20	BioDeepDB	C05962	HMDB0004241	5280889	67786-53-2
M177T126	2-Hydroxy-3-oxoadipate	Carbohydrate	Glyoxylate and dicarboxylate metabolism	NULL	NULL	177.053	125.793	176.032	7.156	C6H8O6	[M+H]+	4.32E-06	BioDeepDB	C03217	NULL	439945	NULL
M183T319	1-Methyluric acid	Xenobiotics	Caffeine metabolism	Imidazopyrimidines	Purines and purine derivatives	183.052	319.295	182.044	4.375	C6H6N4O3	[M+H]+	0.004043687	BioDeepDB	C16359	HMDB0003099	69726	708-79-2
M176T152	N-Acetyl-L-aspartic acid	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	176.056	151.559	175.048	3.133	C6H9NO5	[M+H]+	0.018697644	BioDeepDB	C01042	HMDB0000812	65065	997-55-7
M195T315	Leucodopachrome	Unknow	Unknow	Indoles and derivatives	Indolecarboxylic acids and derivatives	195.066	314.759	195.053	3.391	C9H9NO4	[M]+	0.003860037	BioDeepDB	C05604	HMDB0004067	161255	18766-67-1
M181T471	1D-chiro-Inositol	Carbohydrate	Inositol phosphate metabolism	NULL	NULL	181.069	471.091	180.063	6.828	C6H12O6	[M+H]+	0.000428985	BioDeepDB	C19891	NULL	892	643-12-9
M197T410	Gulonic acid	Carbohydrate	Pentose and glucuronate interconversions	Hydroxy acids and derivatives	Medium-chain hydroxy acids and derivatives	197.082	410.143	196.058	5.198	C6H12O7	[M+H]+	0.022078066	BioDeepDB	C00800	HMDB0003290	6857417	20246-53-1 / 526-97-6
M273T598	Androsterone	Lipid	Steroid hormone biosynthesis	Steroids and steroid derivatives	Androstane steroids	273.223	598.437	290.225	5.674	C19H30O2	[M+H-H2O]+	1.20E-09	BioDeepDB	C00523	HMDB0000031	5879	53-41-8
M167T686	Homovanillin	Amino acid	Tyrosine metabolism	Phenols	Methoxyphenols	167.071	685.986	166.063	5.181	C9H10O3	[M+H]+	0.04043434	BioDeepDB	C05581	HMDB0005175	151276	5703-24-2
M88T74	2-Aminoacrylic acid	Amino acid	Cysteine and methionine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	88.040	73.873	87.032	3.565	C3H5NO2	[M+H]+	4.18E-05	BioDeepDB	C02218	HMDB0003609	123991	28453-71-6 / 1948-56-7
M251T572	Ubiquinone-1	Energy	Oxidative phosphorylation	NULL	NULL	251.128	571.827	250.121	1.553	C14H18O4	[M+H]+	0.032892159	BioDeepDB	C00399	HMDB02012	6435	727-81-1
M319T789	5-KETE	Lipid	Arachidonic acid metabolism	Fatty Acyls	Fatty acids and conjugates	319.228	789.194	318.219	0.015	C20H30O3	[M+H]+	0.000306364	BioDeepDB	C14732	HMDB0010217	5283159	126432-17-5 / 106154-18-1
M163T137	Nicotine	Xenobiotics	Tobacco metabolite	Pyridines and derivatives	Pyrrolidinylpyridines	163.124	136.928	162.116	1.690	C10H14N2	[M+H]+	0.002113759	BioDeepDB	C00745	HMDB0001934	89594	1954/11/5
M89T90_2	L-Lactic acid	Carbohydrate	Pyruvate metabolism	Hydroxy acids and derivatives	Alpha hydroxy acids and derivatives	89.022	89.701	90.032	7.696	C3H6O3	[M-H]-	5.10E-12	BioDeepDB	C00256	HMDB0000190	61503	79-33-4 / 10326-41-7
M103T250	(R)-3-Hydroxybutyric acid	Carbohydrate	Butanoate metabolism	Hydroxy acids and derivatives	Beta hydroxy acids and derivatives	103.038	250.242	104.047	12.960	C4H8O3	[M-H]-	1.08E-06	BioDeepDB	C01089	HMDB0000011	92135	625-72-9 / 300-85-6
M191T75	Citric acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	191.018	75.450	192.027	3.297	C6H8O7	[M-H]-	2.10E-19	BioDeepDB	C00158	HMDB0000094	311	77-92-9 / 126-44-3
M311T808	Arachidic acid	Lipid	Biosynthesis of unsaturated fatty acids	Fatty Acyls	Fatty acids and conjugates	311.294	807.802	312.303	5.191	C20H40O2	[M-H]-	0.038005546	BioDeepDB	C06425	HMDB0002212	10467	506-30-9
M339T830	Fructose 1,6-bisphosphate	Energy	Methane metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	339.198	829.534	339.996	3.650	C6H14O12P2	[M-H]-	2.34E-05	BioDeepDB	C00354	HMDB0001058	172313	488-69-7
M203T374_2	L-Tryptophan	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indolyl carboxylic acids and derivatives	203.081	373.796	204.090	3.009	C11H12N2O2	[M-H]-	4.01E-19	BioDeepDB	C00078	HMDB0000929	6305	73-22-3
M407T701_3	Allocholic acid	Lipid	Primary bile acid biosynthesis	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	407.279	700.674	408.288	3.791	C24H40O5	[M-H]-	1.07E-06	BioDeepDB	C00695	HMDB0000505	221493	2464-18-8 / 81-25-4
M195T83	Gluconic acid	Carbohydrate	Pentose phosphate pathway	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	195.049	83.233	196.058	5.267	C6H12O7	[M-H]-	3.88E-15	BioDeepDB	C00257	HMDB0000625	10690	526-95-4
M167T103	Uric acid	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	167.019	103.451	168.028	5.652	C5H4N4O3	[M-H]-	1.03E-14	BioDeepDB	C00366	HMDB0000289	1175	69-93-2
M391T723_3	Deoxycholic acid	Lipid	Secondary bile acid biosynthesis	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	391.282	723.332	392.293	4.131	C24H40O4	[M-H]-	4.29E-14	BioDeepDB	C04483	HMDB0000626	222528	83-44-3
M271T825	17a-Estradiol	Lipid	Steroid hormone biosynthesis	Steroids and steroid derivatives	Estrane steroids	271.227	824.903	272.178	2.903	C18H24O2	[M-H]-	2.36E-07	BioDeepDB	C02537	HMDB0000429	68570	57-91-0
M191T793	5-Hydroxyindoleacetic acid	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indolyl carboxylic acids and derivatives	191.106	792.538	191.058	1.035	C10H9NO3	[M]-	6.49E-23	BioDeepDB	C05635	HMDB0000763	1826	54-16-0
M249T89	gamma-Glutamylcysteine	Peptide	Gamma-glutamyl Amino Acid	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	248.959	88.547	250.062	5.179	C8H14N2O5S	[M-H]-	2.11E-14	BioDeepDB	C00669	HMDB0001049	123938	636-58-8
M179T137	D-Mannose	Carbohydrate	Fructose and mannose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	179.055	136.606	180.063	3.767	C6H12O6	[M-H]-	1.47E-06	BioDeepDB	C00159	HMDB0000169	18950	3458-28-4 / 3458-28-4 31103-86-3 / 530-26-7
M255T834	Palmitic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	255.231	833.986	256.240	5.050	C16H32O2	[M-H]-	9.79E-16	BioDeepDB	C00249	HMDB0000220	985	1957/10/3
M133T79	L-Malic acid	Carbohydrate	Citrate cycle (TCA cycle)	Hydroxy acids and derivatives	Beta hydroxy acids and derivatives	133.013	78.568	134.022	5.645	C4H6O5	[M-H]-	1.06E-14	BioDeepDB	C00149	HMDB0000156	222656	97-67-6 / 6915-15-7
M265T773	Stearic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	265.147	773.045	284.272	5.397	C18H36O2	[M-H2O-H]-	2.74E-06	BioDeepDB	C01530	HMDB0000827	5281	57-11-4 / 646-29-7
M87T92	Putrescine	Amino acid	Arginine and proline metabolism	NULL	NULL	87.007	92.479	88.100	6.525	C4H12N2	[M-H]-	3.32E-06	BioDeepDB	C00134	NULL	1045	110-60-1
M309T795	Ribose 1,5-bisphosphate	Carbohydrate	Pentose phosphate pathway	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	309.171	795.410	309.986	8.667	C5H12O11P2	[M-H]-	1.46E-08	BioDeepDB	C01151	HMDB0011688	14035695	14689-84-0
M179T347	Hippuric acid	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	179.053	346.691	179.058	1.675	C9H9NO3	[M]-	2.03E-25	BioDeepDB	C01586	HMDB0000714	464	495-69-2
M193T82	D-Glucuronic Acid	Carbohydrate	Pentose and glucuronate interconversions	NULL	NULL	193.034	82.365	194.043	4.136	C6H10O7	[M-H]-	1.52E-11	BioDeepDB	C00191	NULL	94715	655612-3
M177T191	N-Formyl-L-methionine	Amino acid	Cysteine and methionine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	177.040	191.405	177.046	3.962	C6H11NO3S	[M]-	7.01E-16	BioDeepDB	C03145	HMDB0001015	439750	4289-98-9
M105T83	Glyceric acid	Carbohydrate	Glyoxylate and dicarboxylate metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	105.017	83.332	106.027	6.271	C3H6O4	[M-H]-	1.06E-13	BioDeepDB	C00258	HMDB0000139	439194	473-81-4
M144T160	4-Acetamidobutanoic acid	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	144.064	160.148	145.074	9.609	C6H11NO3	[M-H]-	0.006391344	BioDeepDB	C02946	HMDB0003681	18189	3025-96-5
M87T415	Pyruvic acid	Carbohydrate	Pyruvate metabolism	Keto acids and derivatives	Alpha-keto acids and derivatives	87.007	415.366	88.016	1.123	C3H4O3	[M-H]-	7.45E-12	BioDeepDB	C00022	HMDB0000243	1060	127-17-3 / 57-60-3
M223T762	Thymidine	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleosides	Pyrimidine 2-deoxyribonucleosides	223.027	762.330	242.090	4.547	C10H14N2O5	[M-H2O-H]-	2.72E-08	BioDeepDB	C00214	HMDB0000273	5789	50-89-5
M164T338	L-Phenylalanine	Amino acid	Phenylalanine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	164.071	338.275	165.079	1.569	C9H11NO2	[M-H]-	6.79E-12	BioDeepDB	C00079	HMDB0000159	6140	63-91-2
M115T79	Fumaric acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Dicarboxylic acids and derivatives	115.002	78.667	116.011	5.275	C4H4O4	[M-H]-	3.79E-08	BioDeepDB	C00122	HMDB0000134	444972	110-17-8
M243T182	Uridine	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleosides	NULL	243.060	182.068	244.070	9.275	C9H12N2O6	[M-H]-	2.40E-09	BioDeepDB	C00299	HMDB0000296	6029	58-96-8
M218T108	Pantothenic acid	Cofactors and Vitamins	Pantothenate and CoA biosynthesis	Alcohols and polyols	Polyols	218.101	108.025	219.111	6.774	C9H17NO5	[M-H]-	2.60E-06	BioDeepDB	C00864	HMDB0000210	6613	79-83-4 / 20938-62-9 / 137-08-6
M391T748	Chenodeoxycholic acid	Lipid	Secondary bile acid biosynthesis	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	391.283	748.475	392.293	4.757	C24H40O4	[M-H]-	2.00E-13	BioDeepDB	C02528	HMDB0000518	10133	474-25-9
M147T654	trans-Cinnamate	Amino acid	Phenylalanine metabolism	NULL	NULL	146.964	654.355	148.052	3.961	C9H8O2	[M-H]-	2.12E-15	BioDeepDB	C00423	NULL	444539	140-10-3
M242T155	Cytidine	Nucleotide	Pyrimidine metabolism	NULL	NULL	242.076	154.696	243.085	9.782	C9H13N3O5	[M-H]-	1.25E-05	BioDeepDB	C00475	NULL	6175	65-46-3
M448T662_1	Glycochenodeoxycholic acid	Lipid	Primary bile acid biosynthesis	NULL	NULL	448.304	661.981	449.314	6.967	C26H43NO5	[M-H]-	7.04E-13	BioDeepDB	C05466	NULL	12544	16564-43-5
M397T814	S-Adenosylmethionine	Cofactors and Vitamins	Cofactors	NULL	NULL	397.224	813.955	398.137	6.727	C15H22N6O5S	[M-H]-	2.09E-07	BioDeepDB	C00019	NULL	34755	17176-17-9
M342T108	Melibiose	Carbohydrate	Galactose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	342.114	107.552	342.116	5.550	C12H22O11	[M]-	0.000560798	BioDeepDB	C05400	HMDB0000048	46173743	585-99-9 / 17296-19-4
M149T94	D-Lyxose	Carbohydrate	Pentose and glucuronate interconversions	NULL	NULL	149.044	93.596	150.053	2.304	C5H10O5	[M-H]-	1.76E-09	BioDeepDB	C00476	NULL	439240	1114-34-7
M239T105	Anserine	Peptide	Dipeptide derivative	Peptidomimetics	Hybrid peptides	239.113	104.733	240.122	9.249	C10H16N4O3	[M-H]-	6.37E-10	BioDeepDB	C01262	HMDB0000194	112072	584-85-0
M124T707	1-Naphthylamine	Xenobiotics	Metabolism of xenobiotics by cytochrome P450	NULL	NULL	123.900	706.963	143.073	6.015	C10H9N	[M-H2O-H]-	5.91E-09	BioDeepDB	C14790	NULL	8640	134-32-7
M101T327	Ethylmethylacetic acid	Lipid	Branched chain fatty acids	Fatty Acyls	Fatty acids and conjugates	101.059	326.550	102.068	5.594	C5H10O2	[M-H]-	0.024688039	BioDeepDB	C18319	HMDB0002176	8314	116-53-0
M121T611	Erythritol	Xenobiotics	Sugar, sugar substitute, starch	NULL	NULL	121.027	611.222	122.058	9.766	C4H10O4	[M-H]-	7.13E-06	BioDeepDB	C00503	NULL	222285	149-32-6
M164T406	Phenylpyruvic acid	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	Phenylpyruvic acid derivatives	164.042	405.695	164.047	1.138	C9H8O3	[M]-	0.003969729	BioDeepDB	C00166	HMDB0000205	997	156-06-9
M225T100	Carnosine	Peptide	Dipeptide derivative	Peptidomimetics	Hybrid peptides	225.097	99.537	226.107	6.593	C9H14N4O3	[M-H]-	2.69E-10	BioDeepDB	C00386	HMDB0000033	439224	305-84-0
M188T79	N-Acetylglutamic acid	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	188.055	79.070	189.064	4.448	C7H11NO5	[M-H]-	2.62E-08	BioDeepDB	C00624	HMDB0001138	70914	1188-37-0
M137T381	Salicylic acid	Xenobiotics	Naphthalene degradation	Benzene and substituted derivatives	Benzoic acids and derivatives	137.023	380.589	138.032	1.318	C7H6O3	[M-H]-	3.80E-27	BioDeepDB	C00805	HMDB0001895	338	69-72-7
M188T360	Kynurenic acid	Amino acid	Tryptophan metabolism	Quinolines and derivatives	Quinoline carboxylic acids	188.034	359.829	189.043	5.248	C10H7NO3	[M-H]-	2.08E-10	BioDeepDB	C01717	HMDB0000715	3845	492-27-3
M119T160	3-Methylthiopropionic acid	Energy	Sulfur metabolism	Fatty Acyls	Fatty acids and conjugates	119.048	160.114	120.025	0.676	C4H8O2S	[M-H]-	0.000847206	BioDeepDB	C08276	HMDB0001527	563	646-01-5
M665T104	Stachyose	Carbohydrate	Galactose metabolism	NULL	NULL	665.216	104.347	666.222	2.355	C24H42O21	[M-H]-	3.79E-08	BioDeepDB	C01613	HMDB0003553	439531	54261-98-2
M165T419	3-(2-Hydroxyphenyl)propanoic acid	Xenobiotics	Polycyclic aromatic hydrocarbon degradation	Phenylpropanoic acids	NULL	165.054	418.762	166.063	3.673	C9H10O3	[M-H]-	6.23E-06	BioDeepDB	C01198	HMDB0033752	873	495-78-3
M353T617	Prostaglandin F2a	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	353.232	617.411	354.241	1.408	C20H34O5	[M-H]-	0.007702659	BioDeepDB	C00639	HMDB0001139	5280363	551-11-1
M206T392	N-Acetyl-L-phenylalanine	Amino acid	Phenylalanine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	206.081	391.775	207.089	3.016	C11H13NO3	[M-H]-	1.37E-18	BioDeepDB	C03519	HMDB0000512	74839	2018-61-3
M341T103	Trehalose	Carbohydrate	Starch and sucrose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	341.107	102.979	342.116	4.271	C12H22O11	[M-H]-	8.21E-11	BioDeepDB	C01083	HMDB0000975	7427	99-20-7
M361T696	Cortisol	Lipid	Steroid hormone biosynthesis	Steroids and steroid derivatives	Hydroxysteroids	361.162	696.359	362.209	2.882	C21H30O5	[M-H]-	3.96E-08	BioDeepDB	C00735	HMDB0000063	5754	50-23-7
M295T837	9,10-Epoxyoctadecenoic acid	Lipid	Linoleic acid metabolism	Fatty Acyls	Fatty acids and conjugates	295.226	837.122	296.235	5.478	C18H32O3	[M-H]-	1.86E-08	BioDeepDB	C14825	HMDB0004701	5316080	NULL
M329T837	Docosapentaenoic acid (22n-3)	Lipid	Biosynthesis of unsaturated fatty acids	Fatty Acyls	Fatty acids and conjugates	329.247	837.124	330.256	3.854	C22H34O2	[M-H]-	3.97E-05	BioDeepDB	C16513	HMDB0006528	5497182	24880-45-3
M335T740	12-Keto-tetrahydro-leukotriene B4	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	335.221	740.120	336.230	5.117	C20H32O4	[M-H]-	0.034422088	BioDeepDB	C02165	HMDB0002995	5280492	71160-24-2
M253T837	Palmitoleic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	253.216	837.122	254.225	5.470	C16H30O2	[M-H]-	1.68E-13	BioDeepDB	C08362	HMDB0003229	445638	373-49-9
M171T806	Capric acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	171.137	805.855	172.146	9.974	C10H20O2	[M-H]-	0.023683625	BioDeepDB	C01571	HMDB0000511	2969	334-48-5
M319T837	19(S)-HETE	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	319.227	837.122	320.235	3.836	C20H32O3	[M-H]-	0.000217255	BioDeepDB	C14749	HMDB0011136	9548883	79551-85-2/115461-40-0
M259T79	Fructose 6-phosphate	Carbohydrate	Galactose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	259.021	78.667	260.030	6.227	C6H13O9P	[M-H]-	0.016044504	BioDeepDB	C00085	HMDB0000124	439160	643-13-0
M337T787	14,15-DiHETrE	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	337.237	787.429	338.246	4.273	C20H34O4	[M-H]-	0.031307416	BioDeepDB	C14775	HMDB0002265	5283147	77667-09-5/NA
M258T81	Glucosamine 6-phosphate	Carbohydrate	Amino sugar and nucleotide sugar metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	258.037	81.139	259.046	5.390	C6H14NO8P	[M-H]-	0.03906754	BioDeepDB	C00352	HMDB0001254	440997	3616-42-0
M179T319	D-Fructose	Carbohydrate	Galactose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	179.054	319.180	180.063	9.807	C6H12O6	[M-H]-	1.93E-05	BioDeepDB	C00795	HMDB0000660	439312	53188-23-1/87-81-0
M283T104	Xanthosine	Nucleotide	Purine metabolism	Purine nucleosides	NULL	283.065	104.219	284.076	10.691	C10H12N4O6	[M-H]-	0.025697383	BioDeepDB	C01762	HMDB0000299	64959	146-80-5
M339T837	Behenic acid	Lipid	Cutin, suberine and wax biosynthesis	Fatty Acyls	Fatty acids and conjugates	339.325	837.124	340.334	6.524	C22H44O2	[M-H]-	2.27E-12	BioDeepDB	C08281	HMDB0000944	8215	112-85-6
M300T80	N-Acetyl-alpha-D-glucosamine 1-phosphate	Carbohydrate	Amino sugar and nucleotide sugar metabolism	NULL	NULL	300.050	80.193	301.056	4.011	C8H16NO9P	[M-H]-	0.026628052	BioDeepDB	C04501	NULL	440364	6866-69-9
M200T82	Cysteine-S-sulfate	Amino acid	Cysteine and methionine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	199.968	81.753	200.977	8.158	C3H7NO5S2	[M-H]-	0.039357884	BioDeepDB	C05824	HMDB0000731	115015	1637-71-4
M150T338	Acetaminophen	Xenobiotics	Drug	Phenols	1-hydroxy-2-unsubstituted benzenoids	150.054	337.848	151.063	10.964	C8H9NO2	[M-H]-	0.000159833	BioDeepDB	C06804	HMDB0001859	1983	103-90-2
M333T590	Prostaglandin B2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	333.206	589.813	334.214	4.474	C20H30O4	[M-H]-	0.031705804	BioDeepDB	C05954	HMDB0004236	5280881	13367-85-6
M369T590	Thromboxane B2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	369.226	589.721	370.236	5.400	C20H34O6	[M-H]-	0.026705909	BioDeepDB	C05963	HMDB0003252	5280890	54397-85-2
M293T610	9-OxoODE	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	293.211	609.811	294.219	4.068	C18H30O3	[M-H]-	0.012009519	BioDeepDB	C14766	HMDB0004669	9839084	54232-59-6
M107T387	p-Cresol	Amino acid	Phenylalanine and Tyrosine Metabolism	Phenols	Cresols	107.049	386.517	108.058	13.041	C7H8O	[M-H]-	0.003018781	BioDeepDB	C01468	HMDB0001858	2879	106-44-5
M227T640_1	Traumatic Acid	Lipid	alpha-Linolenic acid metabolism	NULL	NULL	227.128	639.563	228.136	4.195	C12H20O4	[M-H]-	0.036516576	BioDeepDB	C16308	HMDB00933	NULL	6402-36-4
M209T515	Jasmonic acid	Lipid	alpha-Linolenic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	209.117	515.136	210.126	3.856	C12H18O3	[M-H]-	0.013229772	BioDeepDB	C08491	HMDB0032797	5281166	59366-47-1/6894-38-8
M315T820	15-Deoxy-d-12,14-PGJ2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	315.195	820.326	316.204	3.421	C20H28O3	[M-H]-	0.014808366	BioDeepDB	C14717	HMDB0005079	5311211	87893-55-8
M183T473	3,4-Dihydroxymandelic acid	Amino acid	Tyrosine metabolism	Phenols	Benzenediols	183.028	473.370	184.037	8.300	C8H8O5	[M-H]-	0.000399716	BioDeepDB	C05580	HMDB0001866	85782	775-01-9
M181T92_2	Galactitol	Carbohydrate	Galactose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	181.070	92.495	182.079	10.914	C6H14O6	[M-H]-	0.000655398	BioDeepDB	C01697	HMDB0000107	11850	608-66-2
M153T799	Glycerol 3-phosphate	Lipid	GlycerophosphoLipid	Glycerophospholipids	Glycerophosphates	152.995	798.847	172.014	2.711	C3H9O6P	[M-H2O-H]-	0.015160298	BioDeepDB	C00093	HMDB0000126	439162	57-03-4/17989-41-2
M243T106	Pseudouridine	Nucleotide	Pyrimidine metabolism	Nucleoside and nucleotide analogues	NULL	243.062	105.888	244.070	0.411	C9H12N2O6	[M-H]-	0.031033867	BioDeepDB	C02067	HMDB0000767	15047	1445-07-4
M179T124	D-Glucose	Carbohydrate	Glycolysis / Gluconeogenesis	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	179.054	124.002	180.063	9.221	C6H12O6	[M-H]-	0.029061253	BioDeepDB	C00031	HMDB0000122	5793	50-99-7/50-99-7 2280-44-6/2280-44-6

注：ID：一级分子量序号；name：鉴定的结果；Super Pathway：代谢通路一级分类；Sub Pathway：代谢通路二级分类；Chemical Class：化学结构一级分类；Chemical Subclass：化学结构二级分类；Source：物种来源；mz：质核比；rt：保留时间，单位s；exact_mass：精确分子量；ppm：检测分子量与理论分子量的误差，单位为ppm；formula：分子式；posneg：电离模式；identify.pvalue：鉴定的显著性程度；library：数据库；KEGG：KEGG化合物编号；HMDB：HMDB编号；PubChem：PubChem编号；CAS：CAS编号；